Quantifying Solvated Electrons' Delocalization Benjamin G. Janesko, Giovanni Scalmani, Michael J. Frisch Physical Chemistry Chemical Physics 2015 Supporting Information document 2 of 3: Calculated geometries, energies, EDR expectation values , and EDR(x;u) for representative species. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 1 SCF and MP2 total energies, Umax, and at various u, for anionic and neutral H2O, in the aug-cc-pVQZ basis ============================= H2Om-HF results # Total energies # With solvated electron(s) -76.03982572 # No solvated electrons -76.06658325 # VEBE (eV) -0.72811 # Umax (Bohr) 9.138261 (Ang) 4.835757 Umax_fit (Bohr) 9.730058 (Ang) 5.148923 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.2366552 0.024673 -0.000352 2.214754 2.189729 2.190081 2.190081 0.2698284 0.029927 -0.000403 2.387454 2.357125 2.357528 2.357528 0.3076517 0.036303 -0.000463 2.560116 2.523350 2.523813 2.523813 0.3507769 0.044027 -0.000531 2.729529 2.684972 2.685503 2.685503 0.3999472 0.053361 -0.000599 2.890359 2.836399 2.836998 2.836998 0.4560100 0.064603 -0.000655 3.034903 2.969645 2.970300 2.970300 0.5199314 0.078086 -0.000680 3.153435 3.074669 3.075349 3.075349 0.5928130 0.094172 -0.000648 3.235248 3.140428 3.141076 3.141076 0.6759108 0.113239 -0.000533 3.270357 3.156585 3.157118 3.157118 0.7706569 0.135656 -0.000312 3.251524 3.115556 3.115867 3.115867 0.8786840 0.161758 0.000027 3.176091 3.014360 3.014333 3.014333 1.0018539 0.191813 0.000475 3.047046 2.855708 2.855233 2.855233 1.1422892 0.226007 0.001003 2.872973 2.647968 2.646965 2.646965 1.3024101 0.264430 0.001561 2.666843 2.403973 2.402413 2.402413 1.4849760 0.307065 0.002088 2.443980 2.139003 2.136915 2.136915 1.6931331 0.353760 0.002528 2.219688 1.868456 1.865928 1.865928 1.9304688 0.404154 0.002831 2.007112 1.605789 1.602958 1.602958 2.2010730 0.457549 0.002974 1.815749 1.361174 1.358200 1.358200 2.5096094 0.512707 0.002957 1.650772 1.141022 1.138065 1.138065 2.8613949 0.567597 0.002804 1.513059 0.948266 0.945462 0.945462 3.2624922 0.619202 0.002553 1.399755 0.783106 0.780553 0.780553 3.7198134 0.663579 0.002248 1.305233 0.643903 0.641654 0.641654 4.2412398 0.696341 0.001928 1.222395 0.527982 0.526054 0.526054 4.8357574 0.713548 0.001620 1.144187 0.432259 0.430638 0.430638 5.5136116 0.712720 0.001343 1.065025 0.353647 0.352304 0.352304 6.2864846 0.693533 0.001102 0.981730 0.289298 0.288196 0.288196 7.1676956 0.657906 0.000899 0.893720 0.236714 0.235814 0.235814 8.1724302 0.609463 0.000732 0.802498 0.193767 0.193035 0.193035 9.3180042 0.552657 0.000595 0.710750 0.158688 0.158093 0.158093 10.6241591 0.491900 0.000484 0.621439 0.130023 0.129539 0.129539 12.1134050 0.430950 0.000394 0.537138 0.106583 0.106188 0.106188 13.8114070 0.372613 0.000321 0.459693 0.087402 0.087081 0.087081 15.7474264 0.318720 0.000262 0.390155 0.071697 0.071435 0.071435 17.9548290 0.270262 0.000214 0.328877 0.058830 0.058615 0.058615 20.4716546 0.227585 0.000175 0.275692 0.048282 0.048107 0.048107 ============================= H2Om-MP2 results # Total energies # With solvated electron(s) -76.32965650 # No solvated electrons -76.35152590 # VEBE (eV) -0.59510 # Umax (Bohr) 9.138261 (Ang) 4.835757 Umax_fit (Bohr) 9.446212 (Ang) 4.998718 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.2366552 0.026584 -0.002298 2.204036 2.175154 2.177452 2.177452 0.2698284 0.032266 -0.002598 2.373172 2.338308 2.340906 2.340906 0.3076517 0.039190 -0.002898 2.541696 2.499609 2.502506 2.502506 0.3507769 0.047611 -0.003176 2.706591 2.655803 2.658979 2.658979 0.3999472 0.057825 -0.003402 2.862863 2.801636 2.805038 2.805038 0.4560100 0.070160 -0.003534 3.003311 2.929617 2.933151 2.933151 0.5199314 0.084979 -0.003525 3.118823 3.030320 3.033845 3.033845 0.5928130 0.102663 -0.003321 3.199335 3.093351 3.096671 3.096671 0.6759108 0.123599 -0.002876 3.235393 3.108918 3.111794 3.111794 0.7706569 0.148143 -0.002165 3.220038 3.069730 3.071895 3.071895 0.8786840 0.176594 -0.001196 3.150529 2.972739 2.973935 2.973935 1.0018539 0.209161 -0.000019 3.029385 2.820206 2.820225 2.820225 1.1422892 0.245948 0.001272 2.864419 2.619743 2.618471 2.618471 1.3024101 0.286953 0.002552 2.667696 2.383294 2.380742 2.380742 1.4849760 0.332064 0.003688 2.453681 2.125304 2.121617 2.121617 1.6931331 0.381025 0.004563 2.237019 1.860557 1.855994 1.855994 1.9304688 0.433362 0.005104 2.030461 1.602203 1.597099 1.597099 2.2010730 0.488235 0.005289 1.843350 1.360404 1.355115 1.355115 2.5096094 0.544221 0.005150 1.680857 1.141786 1.136636 1.136636 2.8613949 0.599064 0.004761 1.543921 0.949617 0.944856 0.944856 3.2624922 0.649530 0.004214 1.429762 0.784446 0.780232 0.780232 3.7198134 0.691552 0.003599 1.332878 0.644925 0.641326 0.641326 4.2412398 0.720807 0.002989 1.246409 0.528591 0.525601 0.525601 4.8357574 0.733647 0.002431 1.163695 0.432479 0.430048 0.430048 5.5136116 0.728050 0.001950 1.079662 0.353562 0.351613 0.351613 6.2864846 0.704201 0.001550 0.991656 0.289006 0.287455 0.287455 7.1676956 0.664441 0.001228 0.899512 0.236299 0.235071 0.235071 8.1724302 0.612649 0.000972 0.804974 0.193297 0.192325 0.192325 9.3180042 0.553355 0.000771 0.710794 0.158210 0.157439 0.157439 10.6241591 0.490910 0.000614 0.619862 0.129567 0.128952 0.128952 12.1134050 0.428933 0.000491 0.534607 0.106165 0.105674 0.105674 13.8114070 0.370072 0.000394 0.456708 0.087030 0.086636 0.086636 15.7474264 0.316004 0.000317 0.387059 0.071372 0.071055 0.071055 17.9548290 0.267596 0.000257 0.325889 0.058550 0.058294 0.058294 20.4716546 0.225099 0.000208 0.272936 0.048045 0.047837 0.047837 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 2 SCF total energy, Umax, and at various u, for anions and neutral species (H2O)_N^- clusters in Herbert2008, labeled by N and cluster name ============================= 12 HF results # Total energies # With solvated electron(s) -912.33875261 # No solvated electrons -912.31928541 # VEBE (eV) 0.52973 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.946404 (Ang) 5.263408 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009906 -0.001946 10.207390 10.195538 10.197484 10.197484 0.0885483 0.012610 -0.002367 12.184417 12.169440 12.171807 12.171807 0.1047717 0.016004 -0.002848 14.343306 14.324454 14.327302 14.327302 0.1239675 0.020242 -0.003384 16.647302 16.623676 16.627060 16.627060 0.1466804 0.025498 -0.003968 19.057918 19.028452 19.032420 19.032420 0.1735546 0.031963 -0.004586 21.542687 21.506138 21.510724 21.510724 0.2053525 0.039856 -0.005210 24.079246 24.034180 24.039390 24.039390 0.2429764 0.049419 -0.005795 26.651702 26.596488 26.602283 26.602283 0.2874935 0.060931 -0.006275 29.236778 29.169572 29.175847 29.175847 0.3401670 0.074736 -0.006542 31.780333 31.699055 31.705597 31.705597 0.4024910 0.091283 -0.006434 34.170522 34.072805 34.079239 34.079239 0.4762337 0.111164 -0.005737 36.220461 36.103560 36.109297 36.109297 0.5634874 0.135135 -0.004210 37.675640 37.536295 37.540505 37.540505 0.6667272 0.164026 -0.001678 38.255084 38.089380 38.091058 38.091058 0.7888823 0.198540 0.001835 37.722176 37.525471 37.523636 37.523636 0.9334181 0.239016 0.005997 35.967006 35.733987 35.727990 35.727990 1.1044352 0.285349 0.010201 33.071058 32.795910 32.785709 32.785709 1.3067854 0.337173 0.013758 29.319178 28.995763 28.982005 28.982005 1.5462093 0.394105 0.016152 25.134326 24.756373 24.740221 24.740221 1.8294995 0.455664 0.017175 20.953225 20.514736 20.497561 20.497561 2.1646930 0.520786 0.016920 17.109531 16.605665 16.588745 16.588745 2.5612993 0.587127 0.015687 13.784479 13.213039 13.197352 13.197352 3.0305702 0.650576 0.013868 11.026573 10.389865 10.375997 10.375997 3.5858190 0.705381 0.011826 8.800587 8.107033 8.095206 8.095206 4.2427983 0.745067 0.009824 7.031795 6.296552 6.286728 6.286728 5.0201466 0.763936 0.008008 5.634756 4.878828 4.870820 4.870820 5.9399176 0.758588 0.006440 4.529279 3.777132 3.770692 3.770692 7.0282051 0.728888 0.005125 3.648079 2.924317 2.919192 2.919192 8.3158848 0.678018 0.004045 2.938995 2.265022 2.260977 2.260977 9.8394875 0.611636 0.003172 2.363753 1.755289 1.752117 1.752117 11.6422385 0.536522 0.002476 1.894988 1.360942 1.358467 1.358467 13.7752822 0.459183 0.001926 1.512906 1.055649 1.053723 1.053723 16.2991337 0.384844 0.001496 1.202498 0.819150 0.817655 0.817655 19.2853954 0.317003 0.001162 0.951682 0.635840 0.634679 0.634679 22.8187875 0.257500 0.000903 0.750280 0.493682 0.492779 0.492779 ============================= 12 MP2 results # Total energies # With solvated electron(s) -914.73832143 # No solvated electrons -914.70964465 # VEBE (eV) 0.78033 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.585821 (Ang) 4.543419 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012484 -0.002905 10.182461 10.167072 10.169977 10.169977 0.0885483 0.015850 -0.003577 12.151282 12.131855 12.135432 12.135432 0.1047717 0.020068 -0.004367 14.299147 14.274712 14.279079 14.279079 0.1239675 0.025333 -0.005282 16.588393 16.557778 16.563060 16.563060 0.1466804 0.031871 -0.006325 18.979437 18.941241 18.947566 18.947566 0.1735546 0.039951 -0.007489 21.438600 21.391160 21.398649 21.398649 0.2053525 0.049887 -0.008748 23.942363 23.883728 23.892476 23.892476 0.2429764 0.062043 -0.010051 26.474093 26.401999 26.412050 26.412050 0.2874935 0.076856 -0.011293 29.010797 28.922648 28.933941 28.933941 0.3401670 0.094853 -0.012297 31.500526 31.393376 31.405673 31.405673 0.4024910 0.116676 -0.012785 33.836597 33.707136 33.719921 33.719921 0.4762337 0.143107 -0.012364 35.841100 35.685629 35.697993 35.697993 0.5634874 0.175024 -0.010572 37.272024 37.086428 37.097000 37.097000 0.6667272 0.213245 -0.007022 37.861819 37.641552 37.648574 37.648574 0.7888823 0.258217 -0.001629 37.382818 37.122972 37.124601 37.124601 0.9334181 0.309707 0.005179 35.723243 35.418715 35.413536 35.413536 1.1044352 0.366740 0.012446 32.948988 32.594694 32.582248 32.582248 1.3067854 0.427970 0.018972 29.319987 28.910989 28.892017 28.892017 1.5462093 0.492132 0.023752 25.235319 24.766939 24.743187 24.743187 1.8294995 0.558074 0.026284 21.118388 20.586598 20.560314 20.560314 2.1646930 0.624189 0.026602 17.302546 16.704959 16.678357 16.678357 2.5612993 0.687615 0.025142 13.977225 13.314752 13.289610 13.289610 3.0305702 0.743768 0.022527 11.201163 10.479922 10.457395 10.457395 3.5858190 0.786675 0.019365 8.947356 8.180046 8.160681 8.160681 4.2427983 0.810227 0.016129 7.146481 6.352383 6.336254 6.336254 5.0201466 0.809871 0.013120 5.716545 4.919794 4.906673 4.906673 5.9399176 0.784030 0.010489 4.579846 3.806304 3.795816 3.795816 7.0282051 0.734713 0.008280 3.671105 2.944672 2.936393 2.936393 8.3158848 0.667093 0.006480 2.939692 2.279079 2.272599 2.272599 9.8394875 0.588211 0.005042 2.348167 1.764999 1.759956 1.759956 11.6422385 0.505342 0.003912 1.869146 1.367717 1.363804 1.363804 13.7752822 0.424624 0.003033 1.482046 1.060455 1.057422 1.057422 16.2991337 0.350343 0.002353 1.170615 0.822625 0.820272 0.820272 19.2853954 0.284861 0.001827 0.921430 0.638397 0.636570 0.636570 22.8187875 0.228983 0.001421 0.723153 0.495591 0.494170 0.494170 ============================= 12 LDA results # Total energies # With solvated electron(s) -910.67047106 # No solvated electrons -910.61647504 # VEBE (eV) 1.46931 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.229007 (Ang) 4.354601 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016549 -0.005765 10.175885 10.153571 10.159336 10.159336 0.0885483 0.020879 -0.007189 12.149388 12.121320 12.128509 12.128509 0.1047717 0.026252 -0.008902 14.305171 14.270017 14.278919 14.278919 0.1239675 0.032889 -0.010936 16.606248 16.562423 16.573359 16.573359 0.1466804 0.041052 -0.013306 19.013317 18.958959 18.972265 18.972265 0.1735546 0.051047 -0.016005 21.492292 21.425240 21.441245 21.441245 0.2053525 0.063229 -0.018976 24.018329 23.936124 23.955100 23.955100 0.2429764 0.078007 -0.022090 26.572560 26.472463 26.494553 26.494553 0.2874935 0.095856 -0.025107 29.129284 29.008321 29.033428 29.033428 0.3401670 0.117320 -0.027626 31.634441 31.489495 31.517121 31.517121 0.4024910 0.143017 -0.029054 33.981445 33.809374 33.838428 33.838428 0.4762337 0.173625 -0.028601 35.996111 35.793885 35.822486 35.822486 0.5634874 0.209795 -0.025378 37.443699 37.208526 37.233904 37.233904 0.6667272 0.251942 -0.018657 38.064665 37.794066 37.812723 37.812723 0.7888823 0.299913 -0.008259 37.634856 37.326684 37.334943 37.334943 0.9334181 0.352690 0.005057 36.036633 35.689000 35.683943 35.683943 1.1044352 0.408502 0.019529 33.320545 32.931572 32.912043 32.912043 1.3067854 0.465388 0.032825 29.728533 29.295970 29.263145 29.263145 1.5462093 0.521856 0.042875 25.648592 25.169611 25.126736 25.126736 1.8294995 0.577010 0.048545 21.504460 20.975995 20.927450 20.927450 2.1646930 0.630062 0.049824 17.638395 17.058157 17.008333 17.008333 2.5612993 0.679540 0.047519 14.251447 13.619426 13.571907 13.571907 3.0305702 0.722615 0.042800 11.412381 10.732566 10.689766 10.689766 3.5858190 0.755083 0.036830 9.101177 8.382924 8.346094 8.346094 4.2427983 0.772209 0.030566 7.252646 6.511003 6.480437 6.480437 5.0201466 0.770023 0.024670 5.786547 5.041194 5.016524 5.016524 5.9399176 0.746523 0.019509 4.624871 3.897857 3.878348 3.878348 7.0282051 0.702474 0.015210 3.700449 3.013185 2.997975 2.997975 8.3158848 0.641505 0.011749 2.959996 2.330239 2.318490 2.318490 9.8394875 0.569317 0.009027 2.363519 1.803229 1.794202 1.794202 11.6422385 0.492311 0.006919 1.881717 1.396326 1.389406 1.389406 13.7752822 0.416232 0.005304 1.492824 1.081897 1.076592 1.076592 16.2991337 0.345325 0.004074 1.179980 0.838728 0.834654 0.834654 19.2853954 0.282123 0.003137 0.929513 0.650527 0.647391 0.647391 22.8187875 0.227679 0.002422 0.730022 0.504765 0.502343 0.502343 ============================= 12 B3LYP results # Total energies # With solvated electron(s) -917.28268147 # No solvated electrons -917.23887882 # VEBE (eV) 1.19193 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.789176 (Ang) 4.651030 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016846 -0.006091 10.213511 10.190574 10.196665 10.196665 0.0885483 0.021291 -0.007584 12.192995 12.164120 12.171704 12.171704 0.1047717 0.026811 -0.009367 14.354792 14.318614 14.327981 14.327981 0.1239675 0.033622 -0.011466 16.661744 16.616656 16.628122 16.628122 0.1466804 0.041974 -0.013878 19.074507 19.018655 19.032533 19.032533 0.1735546 0.052136 -0.016574 21.559163 21.490453 21.507027 21.507027 0.2053525 0.064400 -0.019464 24.091275 24.007411 24.026875 24.026875 0.2429764 0.079073 -0.022382 26.652514 26.551059 26.573441 26.573441 0.2874935 0.096480 -0.025048 29.217495 29.095967 29.121015 29.121015 0.3401670 0.116967 -0.027037 31.731565 31.587561 31.614598 31.614598 0.4024910 0.140916 -0.027760 34.085703 33.917027 33.944787 33.944787 0.4762337 0.168762 -0.026489 36.100796 35.905545 35.932034 35.932034 0.5634874 0.200976 -0.022471 37.535219 37.311772 37.334243 37.334243 0.6667272 0.237943 -0.015178 38.123089 37.869968 37.885146 37.885146 0.7888823 0.279736 -0.004660 37.638479 37.354083 37.358743 37.358743 0.9334181 0.325900 0.008157 35.969808 35.652065 35.643908 35.643908 1.1044352 0.375534 0.021489 33.181098 32.827053 32.805564 32.805564 1.3067854 0.427707 0.033176 29.530045 29.135514 29.102338 29.102338 1.5462093 0.481825 0.041448 25.415684 24.975307 24.933859 24.933859 1.8294995 0.537470 0.045496 21.264111 20.772137 20.726641 20.726641 2.1646930 0.593750 0.045541 17.412488 16.864279 16.818738 16.818738 2.5612993 0.648631 0.042512 14.053580 13.447461 13.404949 13.404949 3.0305702 0.698543 0.037582 11.248499 10.587538 10.549956 10.549956 3.5858190 0.738627 0.031831 8.971896 8.265100 8.233269 8.233269 4.2427983 0.763658 0.026082 7.155533 6.417957 6.391876 6.391876 5.0201466 0.769300 0.020849 5.717721 4.969270 4.948421 4.948421 5.9399176 0.753226 0.016379 4.579926 3.843079 3.826700 3.826700 7.0282051 0.715820 0.012722 3.674920 2.971822 2.959100 2.959100 8.3158848 0.660247 0.009812 2.949545 2.299110 2.289298 2.289298 9.8394875 0.591782 0.007538 2.364044 1.779800 1.772262 1.772262 11.6422385 0.516618 0.005782 1.889495 1.378659 1.372877 1.372877 13.7752822 0.440599 0.004437 1.504704 1.068542 1.064105 1.064105 16.2991337 0.368336 0.003411 1.193530 0.828604 0.825194 0.825194 19.2853954 0.302853 0.002628 0.943053 0.642829 0.640200 0.640200 22.8187875 0.245678 0.002031 0.742538 0.498891 0.496860 0.496860 ============================= 12 BHLYP results # Total energies # With solvated electron(s) -916.74975295 # No solvated electrons -916.71493805 # VEBE (eV) 0.94736 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.834742 (Ang) 4.675142 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015936 -0.005687 10.218873 10.197250 10.202937 10.202937 0.0885483 0.020170 -0.007068 12.199230 12.171992 12.179060 12.179060 0.1047717 0.025434 -0.008712 14.362040 14.327894 14.336606 14.336606 0.1239675 0.031935 -0.010635 16.670294 16.627724 16.638359 16.638359 0.1466804 0.039904 -0.012826 19.084937 19.032207 19.045033 19.045033 0.1735546 0.049586 -0.015247 21.572516 21.507683 21.522930 21.522930 0.2053525 0.061236 -0.017805 24.109230 24.030189 24.047994 24.047994 0.2429764 0.075118 -0.020329 26.677443 26.581996 26.602325 26.602325 0.2874935 0.091494 -0.022548 29.252247 29.138205 29.160753 29.160753 0.3401670 0.110648 -0.024066 31.778793 31.644079 31.668145 31.668145 0.4024910 0.132903 -0.024353 34.146567 33.989311 34.013664 34.013664 0.4762337 0.158665 -0.022774 36.173159 35.991720 36.014494 36.014494 0.5634874 0.188428 -0.018704 37.611915 37.404783 37.423487 37.423487 0.6667272 0.222694 -0.011759 38.191438 37.956985 37.968744 37.968744 0.7888823 0.261770 -0.002087 37.682351 37.418494 37.420581 37.420581 0.9334181 0.305553 0.009387 35.974615 35.678449 35.669062 35.669062 1.1044352 0.353551 0.021029 33.139831 32.807309 32.786280 32.786280 1.3067854 0.405177 0.030944 29.446674 29.072441 29.041497 29.041497 1.5462093 0.460010 0.037646 25.303441 24.881077 24.843431 24.843431 1.8294995 0.517576 0.040532 21.139975 20.662931 20.622399 20.622399 2.1646930 0.576689 0.039909 17.291543 16.754763 16.714854 16.714854 2.5612993 0.634806 0.036693 13.945872 13.347759 13.311066 13.311066 3.0305702 0.687740 0.031982 11.158643 10.502885 10.470903 10.470903 3.5858190 0.730052 0.026749 8.900251 8.196948 8.170200 8.170200 4.2427983 0.756131 0.021689 7.099796 6.365354 6.343665 6.343665 5.0201466 0.761579 0.017202 5.674371 4.929995 4.912792 4.912792 5.9399176 0.744365 0.013447 4.545379 3.814461 3.801014 3.801014 7.0282051 0.705420 0.010420 3.646280 2.951280 2.940860 2.940860 8.3158848 0.648475 0.008034 2.924900 2.284459 2.276425 2.276425 9.8394875 0.579201 0.006178 2.342367 1.769344 1.763166 1.763166 11.6422385 0.503934 0.004746 1.870350 1.371162 1.366416 1.366416 13.7752822 0.428465 0.003647 1.487945 1.063127 1.059480 1.059480 16.2991337 0.357237 0.002807 1.179089 0.824659 0.821852 0.821852 19.2853954 0.293070 0.002165 0.930832 0.639927 0.637762 0.637762 22.8187875 0.237312 0.001674 0.732375 0.496737 0.495063 0.495063 ============================= 14_A HF results # Total energies # With solvated electron(s) -1064.41210789 # No solvated electrons -1064.38720609 # VEBE (eV) 0.67761 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.982988 (Ang) 6.341122 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006234 -0.000673 11.906300 11.899393 11.900066 11.900066 0.0885483 0.007974 -0.000773 14.212261 14.203514 14.204287 14.204287 0.1047717 0.010173 -0.000871 16.730267 16.719223 16.720094 16.720094 0.1239675 0.012938 -0.000962 19.417407 19.403507 19.404469 19.404469 0.1466804 0.016390 -0.001044 22.228731 22.211297 22.212341 22.212341 0.1735546 0.020665 -0.001122 25.126291 25.104504 25.105626 25.105626 0.2053525 0.025921 -0.001205 28.083887 28.056761 28.057966 28.057966 0.2429764 0.032336 -0.001303 31.082803 31.049164 31.050467 31.050467 0.2874935 0.040129 -0.001427 34.095623 34.054067 34.055494 34.055494 0.3401670 0.049582 -0.001564 37.058808 37.007662 37.009226 37.009226 0.4024910 0.061082 -0.001655 39.841370 39.778633 39.780288 39.780288 0.4762337 0.075169 -0.001572 42.224691 42.147950 42.149522 42.149522 0.5634874 0.092563 -0.001116 43.911283 43.817604 43.818720 43.818720 0.6667272 0.114122 -0.000076 44.573005 44.458807 44.458883 44.458883 0.7888823 0.140721 0.001658 43.933881 43.794818 43.793160 43.793160 0.9334181 0.173072 0.003974 41.866227 41.697129 41.693155 41.693155 1.1044352 0.211636 0.006505 38.466139 38.261008 38.254503 38.254503 1.3067854 0.256682 0.008762 34.067592 33.819672 33.810910 33.810910 1.5462093 0.308407 0.010351 29.166152 28.868096 28.857745 28.857745 1.8294995 0.366930 0.011125 24.272993 23.917188 23.906063 23.906063 2.1646930 0.432001 0.011156 19.778108 19.357263 19.346107 19.346107 2.5612993 0.502470 0.010627 15.893553 15.401710 15.391083 15.391083 3.0305702 0.575627 0.009733 12.677157 12.111263 12.101530 12.101530 3.5858190 0.646769 0.008630 10.089290 9.451150 9.442521 9.442521 4.2427983 0.709349 0.007442 8.043432 7.341525 7.334084 7.334084 5.0201466 0.755870 0.006266 6.438912 5.689308 5.683042 5.683042 5.9399176 0.779525 0.005177 5.179409 4.405061 4.399884 4.399884 7.0282051 0.776054 0.004216 4.182524 3.410686 3.406470 3.406470 8.3158848 0.745099 0.003394 3.383519 2.641814 2.638420 2.638420 9.8394875 0.690414 0.002705 2.734973 2.047264 2.044559 2.044559 11.6422385 0.618825 0.002134 2.203884 1.587193 1.585059 1.585059 13.7752822 0.538422 0.001670 1.767666 1.230914 1.229244 1.229244 16.2991337 0.456708 0.001298 1.410266 0.954857 0.953558 0.953558 19.2853954 0.379379 0.001006 1.119254 0.740882 0.739876 0.739876 22.8187875 0.309936 0.000779 0.884142 0.574984 0.574206 0.574206 ============================= 14_A MP2 results # Total energies # With solvated electron(s) -1067.20713945 # No solvated electrons -1067.17628962 # VEBE (eV) 0.83947 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.292018 (Ang) 5.975476 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007700 -0.001360 11.875647 11.866587 11.867947 11.867947 0.0885483 0.009800 -0.001639 14.171625 14.160186 14.161825 14.161825 0.1047717 0.012446 -0.001954 16.676263 16.661863 16.663817 16.663817 0.1239675 0.015763 -0.002311 19.345564 19.327490 19.329801 19.329801 0.1466804 0.019910 -0.002711 22.133278 22.110657 22.113368 22.113368 0.1735546 0.025070 -0.003163 25.000007 24.971774 24.974937 24.974937 0.2053525 0.031466 -0.003672 27.918160 27.883022 27.886694 27.886694 0.2429764 0.039366 -0.004241 30.868115 30.824508 30.828749 30.828749 0.2874935 0.049101 -0.004850 33.822731 33.768780 33.773630 33.773630 0.3401670 0.061090 -0.005433 36.720968 36.654445 36.659878 36.659878 0.4024910 0.075863 -0.005847 39.437799 39.356089 39.361936 39.361936 0.4762337 0.094091 -0.005846 41.765011 41.665074 41.670920 41.670920 0.5634874 0.116577 -0.005087 43.419642 43.297978 43.303065 43.303065 0.6667272 0.144166 -0.003224 44.089176 43.941786 43.945010 43.945010 0.7888823 0.177557 -0.000089 43.508098 43.330452 43.330541 43.330541 0.9334181 0.217096 0.004120 41.546678 41.333702 41.329582 41.329582 1.1044352 0.262718 0.008776 38.283153 38.029211 38.020435 38.020435 1.3067854 0.314141 0.013027 34.023007 33.721893 33.708866 33.708866 1.5462093 0.371148 0.016166 29.234744 28.879762 28.863596 28.863596 1.8294995 0.433663 0.017892 24.414853 23.999082 23.981190 23.981190 2.1646930 0.501442 0.018288 19.953764 19.470610 19.452322 19.452322 2.5612993 0.573369 0.017637 16.073731 15.517999 15.500362 15.500362 3.0305702 0.646620 0.016260 12.844837 12.214477 12.198217 12.198217 3.5858190 0.716151 0.014439 10.236803 9.535091 9.520652 9.520652 4.2427983 0.774940 0.012418 8.168432 7.405909 7.393491 7.393491 5.0201466 0.815137 0.010400 6.541402 5.736665 5.726265 5.726265 5.9399176 0.829978 0.008532 5.260288 4.438843 4.430311 4.430311 7.0282051 0.815858 0.006896 4.243252 3.434290 3.427394 3.427394 8.3158848 0.773619 0.005512 3.426247 2.658139 2.652627 2.652627 9.8394875 0.708390 0.004366 2.762587 2.058563 2.054197 2.054197 11.6422385 0.628077 0.003432 2.219740 1.595095 1.591663 1.591663 13.7752822 0.541268 0.002681 1.775118 1.236531 1.233850 1.233850 16.2991337 0.455402 0.002085 1.412239 0.958922 0.956837 0.956837 19.2853954 0.375762 0.001617 1.118020 0.743875 0.742257 0.742257 22.8187875 0.305329 0.001253 0.881294 0.577219 0.575965 0.575965 ============================= 14_A LDA results # Total energies # With solvated electron(s) -1062.45864999 # No solvated electrons -1062.40287541 # VEBE (eV) 1.51770 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.292015 (Ang) 5.446298 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013914 -0.005013 11.868826 11.849899 11.854912 11.854912 0.0885483 0.017472 -0.006244 14.170463 14.146747 14.152991 14.152991 0.1047717 0.021865 -0.007728 16.684574 16.654981 16.662709 16.662709 0.1239675 0.027277 -0.009493 19.367965 19.331195 19.340688 19.340688 0.1466804 0.033936 -0.011560 22.174731 22.129235 22.140795 22.140795 0.1735546 0.042124 -0.013934 25.065036 25.008978 25.022912 25.022912 0.2053525 0.052187 -0.016578 28.009805 27.941040 27.957618 27.957618 0.2429764 0.064542 -0.019398 30.986900 30.902960 30.922358 30.922358 0.2874935 0.079685 -0.022197 33.966159 33.864277 33.886474 33.886474 0.3401670 0.098177 -0.024631 36.884266 36.761458 36.786089 36.786089 0.4024910 0.120618 -0.026159 39.616529 39.469752 39.495911 39.495911 0.4762337 0.147584 -0.026037 41.959298 41.785677 41.811714 41.811714 0.5634874 0.179525 -0.023387 43.638229 43.435317 43.458704 43.458704 0.6667272 0.216581 -0.017442 44.350075 44.116052 44.133494 44.133494 0.7888823 0.258370 -0.007921 43.833012 43.566721 43.574642 43.574642 0.9334181 0.303876 0.004544 41.949704 41.650372 41.645828 41.645828 1.1044352 0.351660 0.018281 38.759528 38.426149 38.407868 38.407868 1.3067854 0.400381 0.030977 34.546307 34.176903 34.145926 34.145926 1.5462093 0.449319 0.040559 29.765484 29.356724 29.316165 29.316165 1.8294995 0.498663 0.045980 24.914151 24.461468 24.415488 24.415488 2.1646930 0.549353 0.047331 20.393363 19.891341 19.844010 19.844010 2.5612993 0.602119 0.045416 16.438959 15.882256 15.836840 15.836840 3.0305702 0.656046 0.041255 13.132410 12.517619 12.476364 12.476364 3.5858190 0.707578 0.035829 10.450982 9.779233 9.743404 9.743404 4.2427983 0.750563 0.029991 8.317711 7.597139 7.567148 7.567148 5.0201466 0.777428 0.024392 6.636157 5.883121 5.858729 5.858729 5.9399176 0.781349 0.019429 5.311166 4.549246 4.529817 4.529817 7.0282051 0.758755 0.015262 4.260285 3.516793 3.501530 3.501530 8.3158848 0.710846 0.011882 3.418577 2.719613 2.707731 2.707731 9.8394875 0.643214 0.009195 2.738410 2.104392 2.095197 2.095197 11.6422385 0.563897 0.007087 2.186135 1.629325 1.622238 1.622238 13.7752822 0.481044 0.005448 1.737754 1.262159 1.256711 1.256711 16.2991337 0.401211 0.004186 1.375191 0.978166 0.973980 0.973980 19.2853954 0.328671 0.003219 1.083828 0.758376 0.755157 0.755157 22.8187875 0.265532 0.002480 0.851245 0.588193 0.585712 0.585712 ============================= 14_A B3LYP results # Total energies # With solvated electron(s) -1070.17163795 # No solvated electrons -1070.12616583 # VEBE (eV) 1.23736 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.131173 (Ang) 5.890361 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013397 -0.004901 11.912299 11.894001 11.898902 11.898902 0.0885483 0.016884 -0.006092 14.220802 14.197826 14.203918 14.203918 0.1047717 0.021204 -0.007513 16.741796 16.713079 16.720592 16.720592 0.1239675 0.026530 -0.009186 19.431887 19.396171 19.405357 19.405357 0.1466804 0.033069 -0.011117 22.245123 22.200937 22.212054 22.212054 0.1735546 0.041053 -0.013291 25.141864 25.087520 25.100811 25.100811 0.2053525 0.050753 -0.015650 28.093515 28.027112 28.042762 28.042762 0.2429764 0.062468 -0.018077 31.078568 30.998023 31.016100 31.016100 0.2874935 0.076524 -0.020363 34.067220 33.970333 33.990696 33.990696 0.3401670 0.093273 -0.022168 36.995444 36.880003 36.902171 36.902171 0.4024910 0.113080 -0.023001 39.735679 39.599598 39.622599 39.622599 0.4762337 0.136309 -0.022215 42.078491 41.919967 41.942182 41.942182 0.5634874 0.163297 -0.019099 43.741492 43.559096 43.578195 43.578195 0.6667272 0.194261 -0.013095 44.414094 44.206738 44.219833 44.219833 0.7888823 0.229180 -0.004127 43.832544 43.599237 43.603364 43.603364 0.9334181 0.267729 0.007077 41.866786 41.606134 41.599057 41.599057 1.1044352 0.309429 0.018936 38.592093 38.301600 38.282664 38.282664 1.3067854 0.353991 0.029433 34.310645 33.986087 33.956654 33.956654 1.5462093 0.401567 0.036893 29.490523 29.125849 29.088956 29.088956 1.8294995 0.452715 0.040602 24.631272 24.219159 24.178557 24.178557 2.1646930 0.508082 0.040834 20.127819 19.660571 19.619737 19.619737 2.5612993 0.567657 0.038431 16.206353 15.677127 15.638696 15.638696 3.0305702 0.629760 0.034357 12.939629 12.344226 12.309869 12.309869 3.5858190 0.690326 0.029465 10.298994 9.638133 9.608668 9.608668 4.2427983 0.742930 0.024431 8.204156 7.485657 7.461226 7.461226 5.0201466 0.779782 0.019737 6.557044 5.796999 5.777262 5.777262 5.9399176 0.793660 0.015654 5.261762 4.483756 4.468102 4.468102 7.0282051 0.780275 0.012269 4.235462 3.467455 3.455187 3.455187 8.3158848 0.739892 0.009546 3.412938 2.682592 2.673046 2.673046 9.8394875 0.677293 0.007389 2.746516 2.076612 2.069223 2.069223 11.6422385 0.600175 0.005699 2.202903 1.608427 1.602728 1.602728 13.7752822 0.516907 0.004384 1.758899 1.246376 1.241992 1.241992 16.2991337 0.434672 0.003370 1.397496 0.966193 0.962823 0.962823 19.2853954 0.358511 0.002591 1.105172 0.749252 0.746661 0.746661 22.8187875 0.291228 0.001996 0.870442 0.581211 0.579215 0.579215 ============================= 14_A BHLYP results # Total energies # With solvated electron(s) -1069.55251128 # No solvated electrons -1069.51629224 # VEBE (eV) 0.98557 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.398748 (Ang) 6.031955 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011562 -0.004022 11.917801 11.902217 11.906239 11.906239 0.0885483 0.014616 -0.004981 14.227133 14.207536 14.212517 14.212517 0.1047717 0.018413 -0.006119 16.749078 16.724546 16.730665 16.730665 0.1239675 0.023105 -0.007448 19.440409 19.409856 19.417304 19.417304 0.1466804 0.028871 -0.008967 22.255503 22.217665 22.226632 22.226632 0.1735546 0.035905 -0.010659 25.155257 25.108693 25.119352 25.119352 0.2053525 0.044425 -0.012471 28.111807 28.054911 28.067382 28.067382 0.2429764 0.054661 -0.014305 31.104439 31.035473 31.049778 31.049778 0.2874935 0.066865 -0.015988 34.103903 34.021050 34.037038 34.037038 0.3401670 0.081313 -0.017246 37.045927 36.947368 36.964614 36.964614 0.4024910 0.098313 -0.017687 39.801197 39.685197 39.702884 39.702884 0.4762337 0.118232 -0.016800 42.156435 42.021403 42.038203 42.038203 0.5634874 0.141494 -0.014032 43.823402 43.667876 43.681908 43.681908 0.6667272 0.168540 -0.008969 44.485137 44.307628 44.316597 44.316597 0.7888823 0.199719 -0.001601 43.873993 43.672673 43.674274 43.674274 0.9334181 0.235198 0.007435 41.861903 41.634140 41.626705 41.626705 1.1044352 0.275006 0.016827 38.533178 38.274999 38.258172 38.258172 1.3067854 0.319259 0.024959 34.202878 33.908578 33.883619 33.883619 1.5462093 0.368294 0.030534 29.349761 29.012001 28.981467 28.981467 1.8294995 0.422587 0.033046 24.477555 24.088014 24.054968 24.054968 2.1646930 0.482386 0.032786 19.978874 19.529274 19.496488 19.496488 2.5612993 0.547063 0.030489 16.074069 15.557495 15.527006 15.527006 3.0305702 0.614298 0.026973 12.829734 12.242409 12.215436 12.215436 3.5858190 0.679533 0.022929 10.212506 9.555903 9.532973 9.532973 4.2427983 0.736114 0.018885 8.139213 7.421983 7.403098 7.403098 5.0201466 0.776306 0.015189 6.510446 5.749329 5.734140 5.734140 5.9399176 0.793129 0.012021 5.230057 4.448950 4.436928 4.436928 7.0282051 0.782495 0.009421 4.215510 3.442437 3.433016 3.433016 8.3158848 0.744648 0.007340 3.402035 2.664727 2.657387 2.657387 9.8394875 0.684146 0.005693 2.742301 2.063849 2.058155 2.058155 11.6422385 0.608426 0.004399 2.203290 1.599264 1.594864 1.594864 13.7752822 0.525747 0.003390 1.762110 1.239752 1.236362 1.236362 16.2991337 0.443376 0.002608 1.402134 0.961366 0.958758 0.958758 19.2853954 0.366556 0.002007 1.110255 0.745706 0.743699 0.743699 22.8187875 0.298323 0.001546 0.875359 0.578582 0.577036 0.577036 ============================= 14_B HF results # Total energies # With solvated electron(s) -1064.38806345 # No solvated electrons -1064.37082799 # VEBE (eV) 0.46900 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.134760 (Ang) 4.304728 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.018391 -0.004548 11.913779 11.890840 11.895388 11.895388 0.0885483 0.023367 -0.005567 14.221639 14.192705 14.198272 14.198272 0.1047717 0.029581 -0.006742 16.741992 16.705669 16.712411 16.712411 0.1239675 0.037285 -0.008066 19.432035 19.386684 19.394750 19.394750 0.1466804 0.046748 -0.009516 22.246962 22.190698 22.200214 22.200214 0.1735546 0.058250 -0.011045 25.149015 25.079720 25.090765 25.090765 0.2053525 0.072074 -0.012571 28.112240 28.027595 28.040166 28.040166 0.2429764 0.088498 -0.013964 31.118248 31.015786 31.029750 31.029750 0.2874935 0.107807 -0.015028 34.140026 34.017191 34.032219 34.032219 0.3401670 0.130314 -0.015493 37.114516 36.968709 36.984202 36.984202 0.4024910 0.156418 -0.015004 39.911256 39.739834 39.754838 39.754838 0.4762337 0.186657 -0.013151 42.312090 42.112282 42.125433 42.125433 0.5634874 0.221708 -0.009556 44.019758 43.788494 43.798050 43.798050 0.6667272 0.262208 -0.004053 44.705873 44.439612 44.443665 44.443665 0.7888823 0.308368 0.003129 44.093509 43.788270 43.785141 43.785141 0.9334181 0.359498 0.011255 42.053171 41.704928 41.693673 41.693673 1.1044352 0.413790 0.019195 38.678062 38.283467 38.264272 38.264272 1.3067854 0.468647 0.025755 34.297918 33.855026 33.829271 33.829271 1.5462093 0.521550 0.030100 29.403295 28.911845 28.881745 28.881745 1.8294995 0.570913 0.031986 24.501872 23.962945 23.930959 23.930959 2.1646930 0.616129 0.031682 19.983677 19.399230 19.367548 19.367548 2.5612993 0.656640 0.029704 16.063565 15.436629 15.406925 15.406925 3.0305702 0.690867 0.026617 12.802715 12.138465 12.111848 12.111848 3.5858190 0.715855 0.022954 10.164428 9.471527 9.448573 9.448573 4.2427983 0.727824 0.019173 8.065211 7.356560 7.337387 7.337387 5.0201466 0.723273 0.015617 6.408133 5.700477 5.684861 5.684861 5.9399176 0.700185 0.012487 5.101197 4.413500 4.401013 4.401013 7.0282051 0.658918 0.009859 4.066176 3.417117 3.407258 3.407258 8.3158848 0.602401 0.007720 3.241384 2.646703 2.638983 2.638983 9.8394875 0.535503 0.006015 2.580519 2.051031 2.045016 2.045016 11.6422385 0.463867 0.004677 2.049472 1.590281 1.585604 1.585604 13.7752822 0.392726 0.003638 1.622788 1.233700 1.230062 1.230062 16.2991337 0.326097 0.002837 1.280815 0.957555 0.954718 0.954718 19.2853954 0.266492 0.002217 1.007809 0.743535 0.741317 0.741317 22.8187875 0.215039 0.001736 0.790833 0.577531 0.575795 0.575795 ============================= 14_B MP2 results # Total energies # With solvated electron(s) -1067.19779223 # No solvated electrons -1067.16328612 # VEBE (eV) 0.93896 # Umax (Bohr) 6.776219 (Ang) 3.585819 Umax_fit (Bohr) 6.543555 (Ang) 3.462699 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.022612 -0.006373 11.886205 11.857220 11.863593 11.863593 0.0885483 0.028681 -0.007872 14.184891 14.148338 14.156210 14.156210 0.1047717 0.036255 -0.009642 16.692881 16.646984 16.656626 16.656626 0.1239675 0.045652 -0.011699 19.366331 19.308980 19.320679 19.320679 0.1466804 0.057223 -0.014043 22.159180 22.087914 22.101957 22.101957 0.1735546 0.071361 -0.016646 25.032280 24.944273 24.960919 24.960919 0.2053525 0.088489 -0.019434 27.958355 27.850432 27.869866 27.869866 0.2429764 0.109067 -0.022262 30.918185 30.786856 30.809118 30.809118 0.2874935 0.133596 -0.024879 33.885120 33.726645 33.751524 33.751524 0.3401670 0.162651 -0.026884 36.798701 36.609166 36.636050 36.636050 0.4024910 0.196900 -0.027701 39.534523 39.309922 39.337623 39.337623 0.4762337 0.237126 -0.026582 41.884926 41.621218 41.647800 41.647800 0.5634874 0.284124 -0.022728 43.567209 43.260357 43.283085 43.283085 0.6667272 0.338385 -0.015554 44.268514 43.914575 43.930129 43.930129 0.7888823 0.399520 -0.005048 43.722027 43.317459 43.322507 43.322507 0.9334181 0.465623 0.007925 41.795475 41.337777 41.329852 41.329852 1.1044352 0.533078 0.021632 38.563033 38.051587 38.029955 38.029955 1.3067854 0.597221 0.033916 34.324461 33.761156 33.727240 33.727240 1.5462093 0.653878 0.042969 29.541895 28.930986 28.888017 28.888017 1.8294995 0.700921 0.047951 24.707753 24.054783 24.006832 24.006832 2.1646930 0.738434 0.049022 20.213037 19.523625 19.474603 19.474603 2.5612993 0.767235 0.046931 16.284151 15.563847 15.516916 15.516916 3.0305702 0.787086 0.042611 12.996095 12.251620 12.209009 12.209009 3.5858190 0.795969 0.037004 10.322913 9.563947 9.526944 9.526944 4.2427983 0.790684 0.030959 8.187548 7.427822 7.396863 7.396863 5.0201466 0.768247 0.025147 6.496306 5.753206 5.728059 5.728059 5.9399176 0.727400 0.019988 5.158786 4.451373 4.431386 4.431386 7.0282051 0.669629 0.015657 4.097767 3.443795 3.428138 3.428138 8.3158848 0.599188 0.012158 3.252355 2.665325 2.653167 2.653167 9.8394875 0.522026 0.009400 2.576669 2.064042 2.054643 2.054643 11.6422385 0.444181 0.007263 2.036372 1.599454 1.592191 1.592191 13.7752822 0.370478 0.005624 1.605108 1.240255 1.234630 1.234630 16.2991337 0.304002 0.004372 1.261938 0.962308 0.957936 0.957936 19.2853954 0.246215 0.003411 0.989834 0.747029 0.743618 0.743618 22.8187875 0.197371 0.002667 0.774834 0.580130 0.577462 0.577462 ============================= 14_B LDA results # Total energies # With solvated electron(s) -1062.46165191 # No solvated electrons -1062.39306166 # VEBE (eV) 1.86644 # Umax (Bohr) 6.776219 (Ang) 3.585819 Umax_fit (Bohr) 7.105014 (Ang) 3.759810 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.024852 -0.008747 11.875131 11.841532 11.850279 11.850279 0.0885483 0.031406 -0.010870 14.178377 14.136101 14.146971 14.146971 0.1047717 0.039536 -0.013405 16.694476 16.641535 16.654940 16.654940 0.1239675 0.049554 -0.016386 19.380321 19.314381 19.330767 19.330767 0.1466804 0.061807 -0.019824 22.190120 22.108489 22.128313 22.128313 0.1735546 0.076672 -0.023683 25.084177 24.983822 25.007505 25.007505 0.2053525 0.094546 -0.027859 28.033599 27.911194 27.939053 27.939053 0.2429764 0.115840 -0.032136 31.016475 30.868499 30.900635 30.900635 0.2874935 0.140984 -0.036135 34.002923 33.825804 33.861939 33.861939 0.3401670 0.170428 -0.039269 36.929963 36.720266 36.759535 36.759535 0.4024910 0.204662 -0.040694 39.673281 39.427925 39.468619 39.468619 0.4762337 0.244193 -0.039344 42.029592 41.746055 41.785399 41.785399 0.5634874 0.289459 -0.034092 43.724802 43.401251 43.435343 43.435343 0.6667272 0.340528 -0.024102 44.455659 44.091029 44.115131 44.115131 0.7888823 0.396623 -0.009318 43.959933 43.553992 43.563310 43.563310 0.9334181 0.455642 0.009104 42.099268 41.652730 41.643626 41.643626 1.1044352 0.514102 0.028742 38.930848 38.445488 38.416746 38.416746 1.3067854 0.567849 0.046472 34.734269 34.212892 34.166420 34.166420 1.5462093 0.613588 0.059574 29.959179 29.405165 29.345591 29.345591 1.8294995 0.650529 0.066764 25.098517 24.514752 24.447988 24.447988 2.1646930 0.680508 0.068344 20.553827 19.941663 19.873319 19.873319 2.5612993 0.706040 0.065532 16.565161 15.924653 15.859121 15.859121 3.0305702 0.727816 0.059725 13.218672 12.550581 12.490856 12.490856 3.5858190 0.743495 0.052179 10.494916 9.803601 9.751421 9.751421 4.2427983 0.748410 0.043972 8.319213 7.614776 7.570804 7.570804 5.0201466 0.737575 0.035969 6.597565 5.895959 5.859990 5.859990 5.9399176 0.707882 0.028751 5.237884 4.558753 4.530002 4.530002 7.0282051 0.659550 0.022601 4.160812 3.523864 3.501262 3.501262 8.3158848 0.596250 0.017572 3.303495 2.724816 2.707244 2.707244 9.8394875 0.523906 0.013580 2.618611 2.108285 2.094705 2.094705 11.6422385 0.448884 0.010485 2.070938 1.632538 1.622053 1.622053 13.7752822 0.376499 0.008120 1.633617 1.265237 1.257117 1.257117 16.2991337 0.310327 0.006321 1.285405 0.981398 0.975078 0.975078 19.2853954 0.252233 0.004944 1.009069 0.761780 0.756836 0.756836 22.8187875 0.202763 0.003880 0.790504 0.591621 0.587742 0.587742 ============================= 14_B B3LYP results # Total energies # With solvated electron(s) -1070.16590685 # No solvated electrons -1070.11358259 # VEBE (eV) 1.42382 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.977615 (Ang) 4.221570 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.025327 -0.009653 11.919843 11.884863 11.894516 11.894516 0.0885483 0.032015 -0.012003 14.230262 14.186244 14.198247 14.198247 0.1047717 0.040301 -0.014807 16.753615 16.698507 16.713314 16.713314 0.1239675 0.050493 -0.018089 19.446606 19.378024 19.396113 19.396113 0.1466804 0.062918 -0.021847 22.263403 22.178638 22.200485 22.200485 0.1735546 0.077908 -0.026017 25.164515 25.060590 25.086607 25.086607 0.2053525 0.095793 -0.030449 28.121535 27.995293 28.025742 28.025742 0.2429764 0.116871 -0.034865 31.113180 30.961444 30.996309 30.996309 0.2874935 0.141412 -0.038812 34.109922 33.929698 33.968510 33.968510 0.3401670 0.169648 -0.041627 37.048040 36.836765 36.878392 36.878392 0.4024910 0.201806 -0.042415 39.800291 39.556070 39.598485 39.598485 0.4762337 0.238123 -0.040116 42.157499 41.879260 41.919376 41.919376 0.5634874 0.278833 -0.033693 43.837355 43.524829 43.558522 43.558522 0.6667272 0.323992 -0.022499 44.529038 44.182547 44.205046 44.205046 0.7888823 0.373138 -0.006740 43.968157 43.588279 43.595019 43.595019 0.9334181 0.424920 0.012171 42.023519 41.610770 41.598599 41.598599 1.1044352 0.477015 0.031666 38.768367 38.323018 38.291352 38.291352 1.3067854 0.526612 0.048648 34.501228 34.023264 33.974616 33.974616 1.5462093 0.571477 0.060582 29.685211 29.174316 29.113734 29.113734 1.8294995 0.611093 0.066411 24.816302 24.271620 24.205209 24.205209 2.1646930 0.646676 0.066638 20.289891 19.709853 19.643215 19.643215 2.5612993 0.679666 0.062650 16.335812 15.718796 15.656146 15.656146 3.0305702 0.709844 0.055991 13.030823 12.376970 12.320979 12.320979 3.5858190 0.734411 0.048002 10.349114 9.662705 9.614703 9.614703 4.2427983 0.748537 0.039753 8.212506 7.503722 7.463969 7.463969 5.0201466 0.746990 0.032023 6.525297 5.810329 5.778306 5.778306 5.9399176 0.726105 0.025270 5.194576 4.493741 4.468471 4.468471 7.0282051 0.685291 0.019662 4.140598 3.474969 3.455307 3.455307 8.3158848 0.627441 0.015167 3.300471 2.688197 2.673030 2.673030 9.8394875 0.558032 0.011653 2.627235 2.080855 2.069202 2.069202 11.6422385 0.483459 0.008957 2.086422 1.611920 1.602963 1.602963 13.7752822 0.409468 0.006911 1.652207 1.249649 1.242739 1.242739 16.2991337 0.340283 0.005362 1.304457 0.969536 0.964174 0.964174 19.2853954 0.278430 0.004182 1.026943 0.752696 0.748513 0.748513 22.8187875 0.224998 0.003274 0.806353 0.584628 0.581355 0.581355 ============================= 14_B BHLYP results # Total energies # With solvated electron(s) -1069.54261609 # No solvated electrons -1069.50098110 # VEBE (eV) 1.13295 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.602499 (Ang) 4.023067 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.025484 -0.009697 11.927209 11.892028 11.901725 11.901725 0.0885483 0.032247 -0.012044 14.238942 14.194651 14.206695 14.206695 0.1047717 0.040634 -0.014834 16.763842 16.708374 16.723208 16.723208 0.1239675 0.050948 -0.018083 19.458797 19.389766 19.407849 19.407849 0.1466804 0.063509 -0.021775 22.278324 22.193040 22.214815 22.214815 0.1735546 0.078630 -0.025828 25.183487 25.079029 25.104857 25.104857 0.2053525 0.096600 -0.030070 28.146619 28.019949 28.050019 28.050019 0.2429764 0.117659 -0.034198 31.147242 30.995385 31.029583 31.029583 0.2874935 0.141997 -0.037739 34.156378 33.976642 34.014381 34.014381 0.3401670 0.169752 -0.040018 37.110052 36.900282 36.940300 36.940300 0.4024910 0.201056 -0.040168 39.879253 39.638029 39.678197 39.678197 0.4762337 0.236087 -0.037194 42.250928 41.977647 42.014841 42.014841 0.5634874 0.275090 -0.030189 43.936875 43.631596 43.661785 43.661785 0.6667272 0.318236 -0.018687 44.619813 44.282890 44.301577 44.301577 0.7888823 0.365296 -0.003084 44.031290 43.662910 43.665994 43.665994 0.9334181 0.415245 0.015093 42.041825 41.641673 41.626580 41.626580 1.1044352 0.466119 0.033304 38.733374 38.300559 38.267255 38.267255 1.3067854 0.515399 0.048658 34.417123 33.950382 33.901724 33.901724 1.5462093 0.560947 0.058925 29.566863 29.064841 29.005916 29.005916 1.8294995 0.601953 0.063309 24.682823 24.144179 24.080870 24.080870 2.1646930 0.638907 0.062460 20.157960 19.581513 19.519053 19.519053 2.5612993 0.672320 0.057816 16.215989 15.601485 15.543669 15.543669 3.0305702 0.701270 0.050923 12.927332 12.276985 12.226062 12.226062 3.5858190 0.722817 0.043084 10.261667 9.581934 9.538850 9.538850 4.2427983 0.732629 0.035286 8.138546 7.441203 7.405917 7.405917 5.0201466 0.726401 0.028184 6.461764 5.763547 5.735364 5.735364 5.9399176 0.701480 0.022116 5.138966 4.459602 4.437486 4.437486 7.0282051 0.658048 0.017158 4.091347 3.450457 3.433299 3.433299 8.3158848 0.599322 0.013225 3.256829 2.670733 2.657507 2.657507 9.8394875 0.530664 0.010166 2.588905 2.068407 2.058241 2.058241 11.6422385 0.458069 0.007818 2.053220 1.602969 1.595151 1.595151 13.7752822 0.386800 0.006033 1.623877 1.243110 1.237077 1.237077 16.2991337 0.320653 0.004677 1.280638 0.964662 0.959985 0.959985 19.2853954 0.261840 0.003643 1.007190 0.748993 0.745350 0.745350 22.8187875 0.211248 0.002847 0.790175 0.581774 0.578927 0.578927 ============================= 2 HF results # Total energies # With solvated electron(s) -152.03978471 # No solvated electrons -152.03980195 # VEBE (eV) -0.00047 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 20.258278 (Ang) 10.720215 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001748 -0.000066 1.698389 1.696574 1.696640 1.696640 0.0885483 0.002245 -0.000072 2.027081 2.024764 2.024836 2.024836 0.1047717 0.002880 -0.000075 2.385860 2.382905 2.382980 2.382980 0.1239675 0.003690 -0.000074 2.768546 2.764782 2.764856 2.764856 0.1466804 0.004718 -0.000069 3.168669 3.163882 3.163951 3.163951 0.1735546 0.006020 -0.000062 3.580767 3.574685 3.574747 3.574747 0.2053525 0.007662 -0.000056 4.001075 3.993357 3.993412 3.993412 0.2429764 0.009730 -0.000053 4.426943 4.417159 4.417212 4.417212 0.2874935 0.012331 -0.000059 4.854548 4.842158 4.842217 4.842217 0.3401670 0.015602 -0.000076 5.275018 5.259340 5.259416 5.259416 0.4024910 0.019729 -0.000097 5.670005 5.650179 5.650276 5.650276 0.4762337 0.024953 -0.000107 6.008857 5.983797 5.983904 5.983904 0.5634874 0.031589 -0.000077 6.249964 6.218298 6.218375 6.218375 0.6667272 0.040032 0.000028 6.347764 6.307760 6.307732 6.307732 0.7888823 0.050748 0.000234 6.264620 6.214105 6.213871 6.213871 0.9334181 0.064265 0.000542 5.984257 5.920534 5.919992 5.919992 1.1044352 0.081167 0.000917 5.521528 5.441278 5.440361 5.440361 1.3067854 0.102126 0.001295 4.923042 4.822211 4.820916 4.820916 1.5462093 0.127945 0.001606 4.256261 4.129921 4.128316 4.128316 1.8294995 0.159603 0.001794 3.591013 3.433203 3.431409 3.431409 2.1646930 0.198239 0.001841 2.982553 2.786155 2.784314 2.784314 2.5612993 0.245015 0.001764 2.463643 2.220392 2.218628 2.218628 3.0305702 0.300822 0.001606 2.046079 1.746863 1.745257 1.745257 3.5858190 0.365826 0.001408 1.726937 1.362519 1.361111 1.361111 4.2427983 0.438906 0.001202 1.494797 1.057093 1.055891 1.055891 5.0201466 0.517067 0.001007 1.333902 0.817842 0.816835 0.816835 5.9399176 0.595026 0.000834 1.226367 0.632174 0.631341 0.631341 7.0282051 0.665286 0.000685 1.153470 0.488870 0.488184 0.488184 8.3158848 0.719089 0.000561 1.097028 0.378501 0.377940 0.377940 9.8394875 0.748337 0.000458 1.041347 0.293469 0.293010 0.293010 11.6422385 0.747989 0.000373 0.975447 0.227831 0.227458 0.227458 13.7752822 0.717832 0.000302 0.894567 0.177037 0.176735 0.176735 16.2991337 0.662620 0.000243 0.800019 0.137641 0.137399 0.137399 19.2853954 0.590460 0.000194 0.697302 0.107036 0.106842 0.106842 22.8187875 0.510353 0.000154 0.593437 0.083238 0.083084 0.083084 ============================= 2 MP2 results # Total energies # With solvated electron(s) -152.43114305 # No solvated electrons -152.43017510 # VEBE (eV) 0.02634 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 19.458758 (Ang) 10.297127 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002132 -0.000161 1.694437 1.692144 1.692305 1.692305 0.0885483 0.002732 -0.000190 2.021831 2.018909 2.019099 2.019099 0.1047717 0.003497 -0.000221 2.378861 2.375144 2.375364 2.375364 0.1239675 0.004471 -0.000254 2.759200 2.754476 2.754730 2.754730 0.1466804 0.005707 -0.000291 3.156195 3.150198 3.150488 3.150488 0.1735546 0.007274 -0.000333 3.564175 3.556569 3.556901 3.556901 0.2053525 0.009256 -0.000384 3.979170 3.969530 3.969914 3.969914 0.2429764 0.011761 -0.000447 4.398379 4.386170 4.386618 4.386618 0.2874935 0.014926 -0.000525 4.817985 4.802534 4.803059 4.803059 0.3401670 0.018925 -0.000613 5.229421 5.209883 5.210496 5.210496 0.4024910 0.023989 -0.000694 5.615125 5.590441 5.591135 5.591135 0.4762337 0.030414 -0.000733 5.945869 5.914722 5.915455 5.915455 0.5634874 0.038570 -0.000678 6.182093 6.142845 6.143523 6.143523 0.6667272 0.048906 -0.000467 6.280527 6.231154 6.231621 6.231621 0.7888823 0.061920 -0.000058 6.205249 6.143271 6.143329 6.143329 0.9334181 0.078142 0.000542 5.940106 5.862507 5.861964 5.861964 1.1044352 0.098121 0.001265 5.497913 5.401057 5.399792 5.399792 1.3067854 0.122466 0.001990 4.921574 4.801097 4.799108 4.799108 1.5462093 0.151929 0.002586 4.274651 4.125307 4.122721 4.122721 1.8294995 0.187463 0.002958 3.624434 3.439929 3.436971 3.436971 2.1646930 0.230201 0.003078 3.025687 2.798565 2.795487 2.795487 2.5612993 0.281269 0.002978 2.512278 2.233987 2.231009 2.231009 3.0305702 0.341412 0.002728 2.097650 1.758967 1.756238 1.756238 3.5858190 0.410458 0.002400 1.780139 1.372081 1.369681 1.369681 4.2427983 0.486738 0.002049 1.548784 1.064095 1.062046 1.062046 5.0201466 0.566565 0.001710 1.387574 0.822719 0.821009 0.821009 5.9399176 0.643970 0.001405 1.278020 0.635455 0.634050 0.634050 7.0282051 0.711022 0.001144 1.200887 0.491009 0.489865 0.489865 8.3158848 0.759001 0.000926 1.137924 0.379848 0.378922 0.378922 9.8394875 0.780449 0.000747 1.073983 0.294281 0.293534 0.293534 11.6422385 0.771438 0.000601 0.999130 0.228293 0.227692 0.227692 13.7752822 0.732998 0.000482 0.909796 0.177280 0.176798 0.176798 16.2991337 0.670853 0.000385 0.808222 0.137754 0.137369 0.137369 19.2853954 0.593573 0.000306 0.700343 0.107076 0.106770 0.106770 22.8187875 0.510136 0.000242 0.593133 0.083239 0.082997 0.082997 ============================= 2 LDA results # Total energies # With solvated electron(s) -151.74645085 # No solvated electrons -151.73589009 # VEBE (eV) 0.28737 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 17.351407 (Ang) 9.181966 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005243 -0.001597 1.696545 1.689705 1.691302 1.691302 0.0885483 0.006631 -0.001996 2.025533 2.016906 2.018901 2.018901 0.1047717 0.008366 -0.002479 2.384890 2.374045 2.376524 2.376524 0.1239675 0.010528 -0.003058 2.768447 2.754861 2.757919 2.757919 0.1466804 0.013218 -0.003740 3.169654 3.152696 3.156436 3.156436 0.1735546 0.016561 -0.004529 3.582836 3.561746 3.566275 3.566275 0.2053525 0.020711 -0.005413 4.003871 3.977747 3.983160 3.983160 0.2429764 0.025860 -0.006363 4.429653 4.397429 4.403793 4.403793 0.2874935 0.032245 -0.007317 4.855955 4.816393 4.823709 4.823709 0.3401670 0.040161 -0.008162 5.273860 5.225537 5.233699 5.233699 0.4024910 0.049964 -0.008726 5.665751 5.607061 5.615787 5.615787 0.4762337 0.062073 -0.008772 6.002875 5.932030 5.940802 5.940802 0.5634874 0.076955 -0.008020 6.246686 6.161711 6.169731 6.169731 0.6667272 0.095057 -0.006226 6.355096 6.253813 6.260040 6.260040 0.7888823 0.116718 -0.003294 6.292805 6.172792 6.176087 6.176087 0.9334181 0.142080 0.000604 6.043008 5.901531 5.900928 5.900928 1.1044352 0.171101 0.004981 5.616460 5.450341 5.445360 5.445360 1.3067854 0.203717 0.009133 5.053324 4.858739 4.849607 4.849607 1.5462093 0.240083 0.012360 4.414941 4.187217 4.174857 4.174857 1.8294995 0.280706 0.014217 3.767728 3.501240 3.487023 3.487023 2.1646930 0.326371 0.014635 3.166838 2.855102 2.840467 2.840467 2.5612993 0.377800 0.013869 2.647023 2.283091 2.269223 2.269223 3.0305702 0.435109 0.012327 2.222331 1.799549 1.787223 1.787223 3.5858190 0.497322 0.010415 1.891152 1.404246 1.393831 1.393831 4.2427983 0.562117 0.008452 1.642356 1.088691 1.080239 1.080239 5.0201466 0.625758 0.006649 1.460099 0.840991 0.834341 0.834341 5.9399176 0.683131 0.005120 1.326791 0.648780 0.643660 0.643660 7.0282051 0.728042 0.003897 1.224842 0.500697 0.496800 0.496800 8.3158848 0.754079 0.002960 1.138118 0.386999 0.384039 0.384039 9.8394875 0.756160 0.002260 1.053613 0.299713 0.297453 0.297453 11.6422385 0.732268 0.001740 0.963082 0.232554 0.230814 0.230814 13.7752822 0.684444 0.001351 0.863799 0.180707 0.179356 0.179356 16.2991337 0.618364 0.001056 0.757853 0.140546 0.139490 0.139490 19.2853954 0.541677 0.000829 0.650204 0.109356 0.108527 0.108527 22.8187875 0.461995 0.000651 0.546438 0.085093 0.084443 0.084443 ============================= 2 B3LYP results # Total energies # With solvated electron(s) -152.86213108 # No solvated electrons -152.85396053 # VEBE (eV) 0.22233 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.054661 (Ang) 9.554111 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004980 -0.001555 1.701677 1.695142 1.696698 1.696698 0.0885483 0.006312 -0.001939 2.031379 2.023128 2.025068 2.025068 0.1047717 0.007979 -0.002400 2.391391 2.381012 2.383412 2.383412 0.1239675 0.010056 -0.002946 2.775499 2.762497 2.765444 2.765444 0.1466804 0.012634 -0.003579 3.177129 3.160915 3.164495 3.164495 0.1735546 0.015821 -0.004294 3.590615 3.570499 3.574794 3.574794 0.2053525 0.019744 -0.005073 4.011890 3.987073 3.992146 3.992146 0.2429764 0.024553 -0.005876 4.437930 4.407501 4.413377 4.413377 0.2874935 0.030425 -0.006635 4.864579 4.827519 4.834154 4.834154 0.3401670 0.037571 -0.007241 5.282867 5.238055 5.245297 5.245297 0.4024910 0.046246 -0.007540 5.674866 5.621080 5.628620 5.628620 0.4762337 0.056758 -0.007332 6.011134 5.947044 5.954376 5.954376 0.5634874 0.069467 -0.006406 6.252128 6.176255 6.182661 6.182661 0.6667272 0.084769 -0.004599 6.354798 6.265430 6.270029 6.270029 0.7888823 0.103048 -0.001889 6.283494 6.178557 6.180445 6.180445 0.9334181 0.124636 0.001521 6.022147 5.899032 5.897512 5.897512 1.1044352 0.149823 0.005185 5.583322 5.438684 5.433499 5.433499 1.3067854 0.178969 0.008511 5.009437 4.838979 4.830468 4.830468 1.5462093 0.212623 0.010955 4.363638 4.161970 4.151014 4.151014 1.8294995 0.251562 0.012206 3.713087 3.473731 3.461525 3.461525 2.1646930 0.296677 0.012270 3.112623 2.828216 2.815946 2.815946 2.5612993 0.348680 0.011406 2.596095 2.258821 2.247415 2.247415 3.0305702 0.407670 0.009982 2.176598 1.778910 1.768928 1.768928 3.5858190 0.472701 0.008336 1.851835 1.387469 1.379133 1.379133 4.2427983 0.541480 0.006718 1.610274 1.075513 1.068795 1.068795 5.0201466 0.610186 0.005277 1.435805 0.830896 0.825619 0.825619 5.9399176 0.673445 0.004079 1.310541 0.641175 0.637096 0.637096 7.0282051 0.724618 0.003133 1.216502 0.495017 0.491884 0.491884 8.3158848 0.756735 0.002408 1.137082 0.382756 0.380347 0.380347 9.8394875 0.764138 0.001862 1.058797 0.296521 0.294659 0.294659 11.6422385 0.744340 0.001450 0.973016 0.230125 0.228675 0.228675 13.7752822 0.699115 0.001135 0.876817 0.178837 0.177702 0.177702 16.2991337 0.634131 0.000892 0.772331 0.139092 0.138200 0.138200 19.2853954 0.557263 0.000701 0.664780 0.108218 0.107517 0.107517 22.8187875 0.476485 0.000551 0.560135 0.084201 0.083650 0.083650 ============================= 2 BHLYP results # Total energies # With solvated electron(s) -152.76899043 # No solvated electrons -152.76587877 # VEBE (eV) 0.08467 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.619106 (Ang) 9.852802 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003949 -0.001162 1.701769 1.696658 1.697820 1.697820 0.0885483 0.005019 -0.001445 2.031410 2.024946 2.026391 2.026391 0.1047717 0.006361 -0.001784 2.391332 2.383187 2.384971 2.384971 0.1239675 0.008038 -0.002182 2.775336 2.765115 2.767297 2.767297 0.1466804 0.010126 -0.002640 3.176879 3.164113 3.166754 3.166754 0.1735546 0.012709 -0.003153 3.590358 3.574496 3.577649 3.577649 0.2053525 0.015890 -0.003705 4.011790 3.992195 3.995900 3.995900 0.2429764 0.019789 -0.004264 4.438246 4.414193 4.418457 4.418457 0.2874935 0.024545 -0.004780 4.865631 4.836307 4.841086 4.841086 0.3401670 0.030330 -0.005170 5.284935 5.249435 5.254605 5.254605 0.4024910 0.037357 -0.005324 5.677982 5.635301 5.640625 5.640625 0.4762337 0.045896 -0.005100 6.014804 5.963808 5.968908 5.968908 0.5634874 0.056287 -0.004351 6.255047 6.194409 6.198760 6.198760 0.6667272 0.068940 -0.002970 6.354763 6.282853 6.285824 6.285824 0.7888823 0.084311 -0.000956 6.277699 6.192432 6.193388 6.193388 0.9334181 0.102875 0.001531 6.007943 5.906599 5.905068 5.905068 1.1044352 0.125131 0.004163 5.559199 5.438231 5.434068 5.434068 1.3067854 0.151659 0.006516 4.975716 4.830573 4.824057 4.824057 1.5462093 0.183199 0.008208 4.322432 4.147440 4.139232 4.139232 1.8294995 0.220669 0.009026 3.667559 3.455916 3.446890 3.446890 2.1646930 0.265071 0.008987 3.066034 2.809949 2.800962 2.800962 2.5612993 0.317250 0.008287 2.551153 2.242190 2.233903 2.233903 3.0305702 0.377486 0.007199 2.135313 1.765025 1.757826 1.757826 3.5858190 0.445039 0.005973 1.815686 1.376620 1.370647 1.370647 4.2427983 0.517723 0.004789 1.580398 1.067464 1.062675 1.062675 5.0201466 0.591605 0.003750 1.413017 0.825163 0.821412 0.821412 5.9399176 0.660923 0.002898 1.295232 0.637207 0.634309 0.634309 7.0282051 0.718445 0.002231 1.208519 0.492306 0.490074 0.490074 8.3158848 0.756545 0.001723 1.135710 0.380889 0.379165 0.379165 9.8394875 0.768995 0.001340 1.062853 0.295197 0.293858 0.293858 11.6422385 0.752929 0.001048 0.981028 0.229147 0.228099 0.228099 13.7752822 0.709985 0.000823 0.887244 0.178083 0.177259 0.177259 16.2991337 0.645935 0.000648 0.783780 0.138493 0.137845 0.137845 19.2853954 0.568928 0.000510 0.676154 0.107736 0.107226 0.107226 22.8187875 0.487284 0.000400 0.570695 0.083811 0.083411 0.083411 ============================= 20_5x12_A HF results # Total energies # With solvated electron(s) -1520.60457210 # No solvated electrons -1520.57146830 # VEBE (eV) 0.90080 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.896459 (Ang) 5.766156 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007459 -0.000917 17.011150 17.002774 17.003691 17.003691 0.0885483 0.009535 -0.001065 20.306030 20.295430 20.296495 20.296495 0.1047717 0.012156 -0.001215 23.904018 23.890647 23.891862 23.891862 0.1239675 0.015446 -0.001362 27.743846 27.727038 27.728400 27.728400 0.1466804 0.019547 -0.001501 31.761330 31.740282 31.741783 31.741783 0.1735546 0.024614 -0.001637 35.902271 35.876020 35.877657 35.877657 0.2053525 0.030825 -0.001777 40.129217 40.096615 40.098392 40.098392 0.2429764 0.038380 -0.001927 44.415364 44.375057 44.376984 44.376984 0.2874935 0.047517 -0.002093 48.721401 48.671791 48.673884 48.673884 0.3401670 0.058544 -0.002251 52.956318 52.895523 52.897774 52.897774 0.4024910 0.071879 -0.002322 56.932610 56.858409 56.860731 56.860731 0.4762337 0.088113 -0.002147 60.337359 60.247099 60.249246 60.249246 0.5634874 0.108031 -0.001483 62.744564 62.635050 62.636533 62.636533 0.6667272 0.132562 -0.000082 63.683797 63.551153 63.551235 63.551235 0.7888823 0.162618 0.002176 62.758550 62.598108 62.595932 62.595932 0.9334181 0.198868 0.005123 59.784505 59.590760 59.585637 59.585637 1.1044352 0.241618 0.008283 54.899299 54.665964 54.657681 54.657681 1.3067854 0.290886 0.011048 48.583808 48.303970 48.292922 48.292922 1.5462093 0.346526 0.012948 41.551043 41.217465 41.204517 41.204517 1.8294995 0.408225 0.013822 34.533628 34.139225 34.125403 34.125403 2.1646930 0.475196 0.013774 28.087099 27.625677 27.611903 27.611903 2.5612993 0.545606 0.013036 22.511270 21.978700 21.965664 21.965664 3.0305702 0.615947 0.011856 17.886887 17.282796 17.270940 17.270940 3.5858190 0.680788 0.010439 14.157599 13.487250 13.476811 13.476811 4.2427983 0.733240 0.008944 11.201883 10.477587 10.468643 10.468643 5.0201466 0.766239 0.007493 8.879318 8.120572 8.113079 8.113079 5.9399176 0.774340 0.006166 7.056422 6.288248 6.282082 6.282082 7.0282051 0.755389 0.005005 5.619492 4.869109 4.864103 4.864103 8.3158848 0.711268 0.004018 4.478763 3.771513 3.767495 3.767495 9.8394875 0.647399 0.003194 3.566895 2.922690 2.919496 2.919496 11.6422385 0.571239 0.002516 2.834639 2.265917 2.263401 2.263401 13.7752822 0.490465 0.001969 2.245893 1.757397 1.755428 1.755428 16.2991337 0.411517 0.001532 1.773417 1.363433 1.361900 1.361900 19.2853954 0.338854 0.001189 1.395745 1.058080 1.056892 1.056892 22.8187875 0.274915 0.000920 1.095314 0.821319 0.820399 0.820399 ============================= 20_5x12_A MP2 results # Total energies # With solvated electron(s) -1524.60438015 # No solvated electrons -1524.56403141 # VEBE (eV) 1.09795 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.264013 (Ang) 5.431479 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008973 -0.001701 16.966368 16.955694 16.957395 16.957395 0.0885483 0.011415 -0.002055 20.246713 20.233243 20.235298 20.235298 0.1047717 0.014488 -0.002457 23.825259 23.808314 23.810771 23.810771 0.1239675 0.018338 -0.002911 27.639176 27.617927 27.620838 27.620838 0.1466804 0.023141 -0.003423 31.622403 31.595839 31.599262 31.599262 0.1735546 0.029104 -0.003998 35.718656 35.685554 35.689552 35.689552 0.2053525 0.036476 -0.004642 39.888490 39.847372 39.852014 39.852014 0.2429764 0.045555 -0.005352 44.103801 44.052894 44.058246 44.058246 0.2874935 0.056701 -0.006097 48.325683 48.262885 48.268982 48.268982 0.3401670 0.070369 -0.006796 52.466720 52.389555 52.396351 52.396351 0.4024910 0.087134 -0.007267 56.347961 56.253560 56.260827 56.260827 0.4762337 0.107718 -0.007212 59.671389 59.556459 59.563671 59.563671 0.5634874 0.132983 -0.006214 62.031773 61.892576 61.898790 61.898790 0.6667272 0.163812 -0.003866 62.980964 62.813286 62.817152 62.817152 0.7888823 0.200886 0.000024 62.137265 61.936403 61.936379 61.936379 0.9334181 0.244414 0.005183 59.313223 59.073992 59.068809 59.068809 1.1044352 0.294072 0.010828 54.620778 54.337534 54.326706 54.326706 1.3067854 0.349223 0.015923 48.500096 48.166796 48.150873 48.150873 1.5462093 0.409243 0.019635 41.625742 41.236134 41.216499 41.216499 1.8294995 0.473629 0.021626 34.709673 34.257670 34.236044 34.236044 2.1646930 0.541683 0.022010 28.308309 27.788636 27.766626 27.766626 2.5612993 0.611770 0.021132 22.736261 22.145623 22.124491 22.124491 3.0305702 0.680483 0.019383 18.092041 17.430941 17.411558 17.411558 3.5858190 0.742323 0.017122 14.333032 13.607831 13.590709 13.590709 4.2427983 0.790236 0.014654 11.345785 10.570203 10.555549 10.555549 5.0201466 0.817063 0.012225 8.993652 8.188813 8.176588 8.176588 5.9399176 0.817536 0.009999 7.144573 6.337036 6.327037 6.327037 7.0282051 0.790040 0.008063 5.685287 4.903310 4.895247 4.895247 8.3158848 0.737289 0.006431 4.526140 3.795281 3.788851 3.788851 9.8394875 0.665577 0.005085 3.599735 2.939243 2.934158 2.934158 11.6422385 0.582982 0.003993 2.856554 2.277565 2.273572 2.273572 13.7752822 0.497408 0.003120 2.260002 1.765714 1.762594 1.762594 16.2991337 0.415173 0.002429 1.782207 1.369462 1.367034 1.367034 19.2853954 0.340434 0.001887 1.401060 1.062512 1.060625 1.060625 22.8187875 0.275288 0.001464 1.098439 0.824615 0.823151 0.823151 ============================= 20_5x12_A LDA results # Total energies # With solvated electron(s) -1517.82239666 # No solvated electrons -1517.75553725 # VEBE (eV) 1.81934 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.832958 (Ang) 5.203375 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014946 -0.005309 16.953745 16.933490 16.938799 16.938799 0.0885483 0.018785 -0.006603 20.241523 20.216135 20.222738 20.222738 0.1047717 0.023528 -0.008158 23.832822 23.801136 23.809294 23.809294 0.1239675 0.029373 -0.010002 27.665930 27.626555 27.636557 27.636557 0.1466804 0.036559 -0.012158 31.675238 31.626521 31.638679 31.638679 0.1735546 0.045379 -0.014627 35.803776 35.743770 35.758397 35.758397 0.2053525 0.056188 -0.017375 40.009902 39.936339 39.953714 39.953714 0.2429764 0.069408 -0.020301 44.261827 44.172118 44.192419 44.192419 0.2874935 0.085536 -0.023200 48.516238 48.407502 48.430702 48.430702 0.3401670 0.105136 -0.025710 52.682406 52.551560 52.577270 52.577270 0.4024910 0.128820 -0.027259 56.581864 56.425785 56.453044 56.453044 0.4762337 0.157193 -0.027044 59.923222 59.738985 59.766029 59.766029 0.5634874 0.190749 -0.024121 62.313757 62.098887 62.123008 62.123008 0.6667272 0.229684 -0.017653 63.318793 63.071456 63.089109 63.089109 0.7888823 0.273641 -0.007348 62.562083 62.281094 62.288442 62.288442 0.9334181 0.321541 0.006075 59.845460 59.529994 59.523919 59.523919 1.1044352 0.371776 0.020761 55.254348 54.903333 54.882572 54.882572 1.3067854 0.422741 0.034206 49.198922 48.810387 48.776181 48.776181 1.5462093 0.473406 0.044246 42.336293 41.907133 41.862887 41.862887 1.8294995 0.523693 0.049846 35.379950 34.906103 34.856257 34.856257 2.1646930 0.574343 0.051155 28.901179 28.377991 28.326836 28.326836 2.5612993 0.625832 0.049022 23.232984 22.656174 22.607152 22.607152 3.0305702 0.676922 0.044510 18.489093 17.856681 17.812171 17.812171 3.5858190 0.723907 0.038667 14.637058 13.951818 13.913151 13.913151 4.2427983 0.760859 0.032411 11.569305 10.840857 10.808446 10.808446 5.0201466 0.780870 0.026438 9.151733 8.397301 8.370863 8.370863 5.9399176 0.778118 0.021155 7.252206 6.495244 6.474088 6.474088 7.0282051 0.750009 0.016713 5.755602 5.022306 5.005593 5.005593 8.3158848 0.698342 0.013092 4.569704 3.884454 3.871362 3.871362 9.8394875 0.628820 0.010196 3.624697 3.006073 2.995877 2.995877 11.6422385 0.549208 0.007910 2.869102 2.327803 2.319894 2.319894 13.7752822 0.467180 0.006123 2.264739 1.803682 1.797559 1.797559 16.2991337 0.388805 0.004737 1.782415 1.398347 1.393610 1.393610 19.2853954 0.317971 0.003664 1.398936 1.084629 1.080965 1.080965 22.8187875 0.256542 0.002836 1.095349 0.841642 0.838807 0.838807 ============================= 20_5x12_A B3LYP results # Total energies # With solvated electron(s) -1528.83303698 # No solvated electrons -1528.77757721 # VEBE (eV) 1.50914 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.343540 (Ang) 5.473563 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014695 -0.005317 17.016546 16.996534 17.001851 17.001851 0.0885483 0.018535 -0.006597 20.314274 20.289142 20.295739 20.295739 0.1047717 0.023293 -0.008125 23.915573 23.884155 23.892280 23.892280 0.1239675 0.029161 -0.009918 27.758451 27.719372 27.729290 27.729290 0.1466804 0.036358 -0.011983 31.777245 31.728904 31.740887 31.740887 0.1735546 0.045134 -0.014302 35.915290 35.855854 35.870156 35.870156 0.2053525 0.055769 -0.016813 40.131661 40.059079 40.075892 40.075892 0.2429764 0.068568 -0.019391 44.395511 44.307552 44.326943 44.326943 0.2874935 0.083860 -0.021811 48.664100 48.558429 48.580240 48.580240 0.3401670 0.101994 -0.023709 52.845737 52.720034 52.743743 52.743743 0.4024910 0.123342 -0.024548 56.757910 56.610020 56.634568 56.634568 0.4762337 0.148282 -0.023622 60.101003 59.929099 59.952721 59.952721 0.5634874 0.177184 -0.020147 62.470821 62.273490 62.293637 62.293637 0.6667272 0.210309 -0.013502 63.422195 63.198384 63.211886 63.211886 0.7888823 0.247653 -0.003611 62.576098 62.324834 62.328445 62.328445 0.9334181 0.288837 0.008697 59.744666 59.464526 59.455829 59.455829 1.1044352 0.333231 0.021634 55.035746 54.724149 54.702515 54.702515 1.3067854 0.380316 0.032974 48.885203 48.537861 48.504887 48.504887 1.5462093 0.429961 0.040933 41.967552 41.578524 41.537591 41.537591 1.8294995 0.482435 0.044806 34.999363 34.561734 34.516928 34.516928 2.1646930 0.538100 0.044939 28.543204 28.050043 28.005104 28.005104 2.5612993 0.596563 0.042249 22.918661 22.364347 22.322098 22.322098 3.0305702 0.655660 0.037764 18.227396 17.609500 17.571736 17.571736 3.5858190 0.710958 0.032403 14.428654 13.750099 13.717696 13.717696 4.2427983 0.756054 0.026903 11.410053 10.680902 10.653999 10.653999 5.0201466 0.783759 0.021786 9.035161 8.273188 8.251402 8.251402 5.9399176 0.788004 0.017335 7.171058 6.400389 6.383054 6.383054 7.0282051 0.765868 0.013635 5.702703 4.950470 4.936835 4.936835 8.3158848 0.718730 0.010645 4.538357 3.830272 3.819627 3.819627 9.8394875 0.651936 0.008267 3.608885 2.965216 2.956949 2.956949 11.6422385 0.573148 0.006398 2.863668 2.296918 2.290520 2.290520 13.7752822 0.490270 0.004943 2.265568 1.780241 1.775297 1.775297 16.2991337 0.409847 0.003817 1.786504 1.380475 1.376657 1.376657 19.2853954 0.336315 0.002949 1.404312 1.070946 1.067997 1.067997 22.8187875 0.272008 0.002279 1.100857 0.831128 0.828849 0.828849 ============================= 20_5x12_A BHLYP results # Total energies # With solvated electron(s) -1527.95145340 # No solvated electrons -1527.90559200 # VEBE (eV) 1.24795 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.451872 (Ang) 5.530890 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012990 -0.004484 17.025313 17.007839 17.012323 17.012323 0.0885483 0.016429 -0.005547 20.324444 20.302468 20.308015 20.308015 0.1047717 0.020705 -0.006806 23.927367 23.899856 23.906662 23.906662 0.1239675 0.025989 -0.008272 27.772341 27.738080 27.746352 27.746352 0.1466804 0.032477 -0.009943 31.794191 31.751771 31.761714 31.761714 0.1735546 0.040382 -0.011800 35.937039 35.884857 35.896657 35.896657 0.2053525 0.049934 -0.013784 40.161027 40.097309 40.111093 40.111093 0.2429764 0.061377 -0.015785 44.436478 44.359316 44.375101 44.375101 0.2874935 0.074970 -0.017611 48.721460 48.628879 48.646490 48.646490 0.3401670 0.090990 -0.018962 52.923950 52.813998 52.832960 52.832960 0.4024910 0.109755 -0.019399 56.858923 56.729769 56.749168 56.749168 0.4762337 0.131646 -0.018350 60.221221 60.071225 60.089575 60.089575 0.5634874 0.157117 -0.015194 62.598222 62.425911 62.441105 62.441105 0.6667272 0.186644 -0.009461 63.535582 63.339477 63.348938 63.348938 0.7888823 0.220584 -0.001144 62.648677 62.426949 62.428093 62.428093 0.9334181 0.259041 0.009011 59.752490 59.502460 59.493449 59.493449 1.1044352 0.301893 0.019496 54.967710 54.685313 54.665817 54.665817 1.3067854 0.349024 0.028488 48.748334 48.427798 48.399310 48.399310 1.5462093 0.400473 0.034570 41.783736 41.417833 41.383263 41.383263 1.8294995 0.456371 0.037231 34.796204 34.377064 34.339833 34.339833 2.1646930 0.516589 0.036835 28.345049 27.865295 27.828460 27.828460 2.5612993 0.580018 0.034206 22.741787 22.195975 22.161769 22.161769 3.0305702 0.643752 0.030238 18.079565 17.466051 17.435813 17.435813 3.5858190 0.702763 0.025702 14.311077 13.634016 13.608314 13.608314 4.2427983 0.750327 0.021184 11.319866 10.590723 10.569539 10.569539 5.0201466 0.779286 0.017065 8.967574 8.205354 8.188289 8.188289 5.9399176 0.783941 0.013535 7.120969 6.350564 6.337028 6.337028 7.0282051 0.761887 0.010631 5.665676 4.914420 4.903789 4.903789 8.3158848 0.714928 0.008296 4.510989 3.804357 3.796061 3.796061 9.8394875 0.648592 0.006444 3.588718 2.946570 2.940126 2.940126 11.6422385 0.570496 0.004988 2.848918 2.283410 2.278423 2.278423 13.7752822 0.488396 0.003852 2.254890 1.770346 1.766494 1.766494 16.2991337 0.408693 0.002973 1.778852 1.373131 1.370159 1.370159 19.2853954 0.335736 0.002294 1.398866 1.065424 1.063130 1.063130 22.8187875 0.271831 0.001772 1.096989 0.826930 0.825159 0.825159 ============================= 20_5x12_A LCwPBE results # Total energies # With solvated electron(s) -1527.95915856 # No solvated electrons -1527.91555550 # VEBE (eV) 1.18650 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.476008 (Ang) 5.014486 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009633 -0.002329 17.004209 16.992247 16.994576 16.994576 0.0885483 0.012256 -0.002844 20.301455 20.286355 20.289199 20.289199 0.1047717 0.015552 -0.003442 23.903146 23.884152 23.887594 23.887594 0.1239675 0.019666 -0.004136 27.747561 27.723759 27.727895 27.727895 0.1466804 0.024772 -0.004933 31.769187 31.739482 31.744415 31.744415 0.1735546 0.031066 -0.005845 35.911273 35.874362 35.880207 35.880207 0.2053525 0.038769 -0.006877 40.132460 40.086814 40.093691 40.093691 0.2429764 0.048140 -0.008017 44.401062 44.344905 44.352922 44.352922 0.2874935 0.059488 -0.009208 48.673146 48.604450 48.613658 48.613658 0.3401670 0.073199 -0.010323 52.855776 52.772254 52.782577 52.782577 0.4024910 0.089782 -0.011104 56.765693 56.664807 56.675911 56.675911 0.4762337 0.109914 -0.011136 60.103739 59.982689 59.993825 59.993825 0.5634874 0.134444 -0.009864 62.467820 62.323512 62.333376 62.333376 0.6667272 0.164299 -0.006740 63.416326 63.245287 63.252027 63.252027 0.7888823 0.200247 -0.001499 62.574347 62.372601 62.374100 62.374100 0.9334181 0.242609 0.005536 59.757433 59.520360 59.514824 59.514824 1.1044352 0.291144 0.013362 55.074724 54.796942 54.783580 54.783580 1.3067854 0.345201 0.020594 48.959883 48.635276 48.614682 48.614682 1.5462093 0.403975 0.026041 42.081586 41.703652 41.677611 41.677611 1.8294995 0.466549 0.029117 35.149020 34.711588 34.682471 34.682471 2.1646930 0.531609 0.029859 28.718711 28.216961 28.187102 28.187102 2.5612993 0.596815 0.028694 23.107019 22.538898 22.510204 22.510204 3.0305702 0.658172 0.026194 18.414890 17.782912 17.756718 17.756718 3.5858190 0.709982 0.022932 14.602473 13.915423 13.892491 13.892491 4.2427983 0.745659 0.019414 11.559473 10.833228 10.813814 10.813814 5.0201466 0.759318 0.016023 9.152787 8.409491 8.393469 8.393469 5.9399176 0.747589 0.012985 7.253875 6.519271 6.506286 6.506286 7.0282051 0.710876 0.010391 5.752333 5.051848 5.041458 5.041458 8.3158848 0.653370 0.008237 4.560175 3.915041 3.906805 3.906805 9.8394875 0.581824 0.006480 3.610266 3.034923 3.028442 3.028442 11.6422385 0.503728 0.005070 2.852113 2.353455 2.348385 2.348385 13.7752822 0.425720 0.003952 2.247359 1.825591 1.821639 1.821639 16.2991337 0.352673 0.003074 1.766133 1.416535 1.413461 1.413461 19.2853954 0.287508 0.002388 1.384544 1.099424 1.097036 1.097036 22.8187875 0.231465 0.001853 1.083115 0.853504 0.851651 0.851651 ============================= 20_5x12_B HF results # Total energies # With solvated electron(s) -1520.60552272 # No solvated electrons -1520.57964837 # VEBE (eV) 0.70408 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.287004 (Ang) 5.972823 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006968 -0.000853 17.011564 17.003743 17.004596 17.004596 0.0885483 0.008906 -0.000997 20.306586 20.296683 20.297680 20.297680 0.1047717 0.011355 -0.001144 23.904767 23.892268 23.893412 23.893412 0.1239675 0.014431 -0.001291 27.744852 27.729130 27.730421 27.730421 0.1466804 0.018267 -0.001436 31.762675 31.742972 31.744408 31.744408 0.1735546 0.023017 -0.001578 35.904056 35.879461 35.881039 35.881039 0.2053525 0.028848 -0.001722 40.131559 40.100989 40.102711 40.102711 0.2429764 0.035958 -0.001874 44.418401 44.380569 44.382443 44.382443 0.2874935 0.044581 -0.002030 48.725284 48.678673 48.680703 48.680703 0.3401670 0.055017 -0.002168 52.961206 52.904021 52.906189 52.906189 0.4024910 0.067673 -0.002216 56.938646 56.868757 56.870973 56.870973 0.4762337 0.083117 -0.002032 60.344592 60.259443 60.261475 60.261475 0.5634874 0.102099 -0.001408 62.752758 62.649251 62.650659 62.650659 0.6667272 0.125514 -0.000134 63.692097 63.566449 63.566583 63.566583 0.7888823 0.154257 0.001881 62.765132 62.612756 62.610875 62.610875 0.9334181 0.189039 0.004485 59.786650 59.602096 59.597611 59.597611 1.1044352 0.230268 0.007262 54.894366 54.671360 54.664098 54.664098 1.3067854 0.278107 0.009689 48.570786 48.302368 48.292679 48.292679 1.5462093 0.332558 0.011363 41.531337 41.210142 41.198779 41.198779 1.8294995 0.393428 0.012141 34.510261 34.128974 34.116833 34.116833 2.1646930 0.460050 0.012107 28.063192 27.615249 27.603142 27.603142 2.5612993 0.530731 0.011459 22.489087 21.969815 21.958356 21.958356 3.0305702 0.602155 0.010416 17.867788 17.276049 17.265633 17.265633 3.5858190 0.669096 0.009162 14.142443 13.482509 13.473347 13.473347 4.2427983 0.724795 0.007840 11.191366 10.474411 10.466571 10.466571 5.0201466 0.762119 0.006559 8.874043 8.118483 8.111924 8.111924 5.9399176 0.775292 0.005391 7.056767 6.286866 6.281476 6.281476 7.0282051 0.761577 0.004370 5.625396 4.868189 4.863819 4.863819 8.3158848 0.722162 0.003503 4.489571 3.770912 3.767409 3.767409 9.8394875 0.661843 0.002779 3.581373 2.922310 2.919531 2.919531 11.6422385 0.587703 0.002185 2.851183 2.265665 2.263480 2.263480 13.7752822 0.507387 0.001706 2.262863 1.757182 1.755477 1.755477 16.2991337 0.427607 0.001323 1.789473 1.363189 1.361865 1.361865 19.2853954 0.353274 0.001022 1.410031 1.057779 1.056757 1.056757 22.8187875 0.287279 0.000788 1.107461 0.820970 0.820182 0.820182 ============================= 20_5x12_B MP2 results # Total energies # With solvated electron(s) -1524.60812241 # No solvated electrons -1524.57568550 # VEBE (eV) 0.88265 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.525871 (Ang) 5.570049 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008524 -0.001598 16.966779 16.956657 16.958255 16.958255 0.0885483 0.010845 -0.001936 20.247267 20.234486 20.236422 20.236422 0.1047717 0.013768 -0.002321 23.826007 23.809918 23.812239 23.812239 0.1239675 0.017432 -0.002759 27.640183 27.619992 27.622751 27.622751 0.1466804 0.022006 -0.003252 31.623751 31.598493 31.601745 31.601745 0.1735546 0.027691 -0.003806 35.720447 35.688950 35.692756 35.692756 0.2053525 0.034728 -0.004422 39.890844 39.851694 39.856116 39.856116 0.2429764 0.043405 -0.005093 44.106859 44.058361 44.063454 44.063454 0.2874935 0.054075 -0.005787 48.329609 48.269747 48.275534 48.275534 0.3401670 0.067178 -0.006424 52.471695 52.398093 52.404517 52.404517 0.4024910 0.083271 -0.006839 56.354168 56.264058 56.270897 56.270897 0.4762337 0.103057 -0.006759 59.678943 59.569127 59.575886 59.575886 0.5634874 0.127370 -0.005818 62.040530 61.907342 61.913160 61.913160 0.6667272 0.157082 -0.003662 62.990181 62.829437 62.833099 62.833099 0.7888823 0.192898 -0.000131 62.145225 61.952196 61.952327 61.952327 0.9334181 0.235122 0.004523 59.317282 59.086683 59.082160 59.082160 1.1044352 0.283589 0.009601 54.618326 54.344338 54.334737 54.334737 1.3067854 0.337844 0.014192 48.490138 48.166486 48.152294 48.152294 1.5462093 0.397404 0.017555 41.609730 41.229881 41.212326 41.212326 1.8294995 0.461819 0.019377 34.690704 34.248262 34.228885 34.228885 2.1646930 0.530387 0.019746 28.289541 27.778900 27.759154 27.759154 2.5612993 0.601460 0.018961 22.719872 22.137373 22.118412 22.118412 3.0305702 0.671664 0.017375 18.079123 17.424834 17.407459 17.407459 3.5858190 0.735575 0.015321 14.323999 13.603745 13.588424 13.588424 4.2427983 0.786196 0.013082 11.340791 10.567677 10.554595 10.554595 5.0201466 0.816319 0.010884 8.992777 8.187342 8.176458 8.176458 5.9399176 0.820455 0.008879 7.147795 6.336218 6.327339 6.327339 7.0282051 0.796598 0.007139 5.692344 4.902885 4.895746 4.895746 8.3158848 0.746983 0.005678 4.536407 3.795101 3.789423 3.789423 9.8394875 0.677479 0.004478 3.612212 2.939211 2.934733 2.934733 11.6422385 0.595937 0.003507 2.870024 2.277594 2.274087 2.274087 13.7752822 0.510294 0.002732 2.273288 1.765725 1.762994 1.762994 16.2991337 0.427128 0.002119 1.794409 1.369401 1.367282 1.367282 19.2853954 0.350947 0.001640 1.411667 1.062360 1.060720 1.060720 22.8187875 0.284175 0.001268 1.107294 0.824387 0.823119 0.823119 ============================= 20_5x12_B LDA results # Total energies # With solvated electron(s) -1517.83075632 # No solvated electrons -1517.77332495 # VEBE (eV) 1.56279 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.167182 (Ang) 5.380239 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014382 -0.005204 16.954028 16.934442 16.939646 16.939646 0.0885483 0.018066 -0.006486 20.241923 20.217371 20.223857 20.223857 0.1047717 0.022615 -0.008029 23.833385 23.802741 23.810770 23.810770 0.1239675 0.028220 -0.009865 27.666717 27.628632 27.638497 27.638497 0.1466804 0.035116 -0.012015 31.676331 31.629200 31.641215 31.641215 0.1735546 0.043592 -0.014478 35.805278 35.747208 35.761686 35.761686 0.2053525 0.053998 -0.017219 40.011942 39.940725 39.957944 39.957944 0.2429764 0.066763 -0.020132 44.264572 44.177677 44.197809 44.197809 0.2874935 0.082387 -0.023013 48.519900 48.414500 48.437513 48.437513 0.3401670 0.101440 -0.025502 52.687251 52.560309 52.585811 52.585811 0.4024910 0.124537 -0.027042 56.588206 56.436627 56.463669 56.463669 0.4762337 0.152280 -0.026867 59.931354 59.752207 59.779074 59.779074 0.5634874 0.185152 -0.024084 62.323737 62.114501 62.138585 62.138585 0.6667272 0.223341 -0.017913 63.330027 63.088773 63.106686 63.106686 0.7888823 0.266508 -0.008087 62.572845 62.298250 62.306337 62.306337 0.9334181 0.313650 0.004718 59.852865 59.543933 59.539215 59.539215 1.1044352 0.363281 0.018769 55.255399 54.910887 54.892118 54.892118 1.3067854 0.413914 0.031716 49.192321 48.810123 48.778407 48.778407 1.5462093 0.464573 0.041484 42.323427 41.900338 41.858854 41.858854 1.8294995 0.515177 0.047032 35.364046 34.895901 34.848869 34.848869 2.1646930 0.566458 0.048435 28.885582 28.367559 28.319124 28.319124 2.5612993 0.618935 0.046461 23.220030 22.647556 22.601095 22.601095 3.0305702 0.671525 0.042130 18.480013 17.850618 17.808488 17.808488 3.5858190 0.720761 0.036468 14.632448 13.948155 13.911687 13.911687 4.2427983 0.760931 0.030397 11.569570 10.839036 10.808639 10.808639 5.0201466 0.785163 0.024609 9.157247 8.396694 8.372085 8.372085 5.9399176 0.787350 0.019514 7.263171 6.495335 6.475821 6.475821 7.0282051 0.764257 0.015261 5.771752 5.022756 5.007495 5.007495 8.3158848 0.716848 0.011829 4.590088 3.885069 3.873240 3.873240 9.8394875 0.650115 0.009119 3.647742 3.006746 2.997627 2.997627 11.6422385 0.571505 0.007011 2.892956 2.328463 2.321452 2.321452 13.7752822 0.488830 0.005388 2.287713 1.804271 1.798883 1.798883 16.2991337 0.408611 0.004145 1.803293 1.398827 1.394682 1.394682 19.2853954 0.335276 0.003194 1.417070 1.084988 1.081794 1.081794 22.8187875 0.271151 0.002465 1.110574 0.841888 0.839423 0.839423 ============================= 20_5x12_B B3LYP results # Total energies # With solvated electron(s) -1528.83649112 # No solvated electrons -1528.78983284 # VEBE (eV) 1.26964 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.767001 (Ang) 5.697649 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014049 -0.005128 17.016797 16.997620 17.002748 17.002748 0.0885483 0.017714 -0.006375 20.314628 20.290539 20.296914 20.296914 0.1047717 0.022258 -0.007863 23.916073 23.885952 23.893815 23.893815 0.1239675 0.027861 -0.009614 27.759151 27.721676 27.731290 27.731290 0.1466804 0.034738 -0.011633 31.778218 31.731847 31.743480 31.743480 0.1735546 0.043134 -0.013901 35.916627 35.859592 35.873493 35.873493 0.2053525 0.053322 -0.016357 40.133474 40.063795 40.080152 40.080152 0.2429764 0.065608 -0.018874 44.397940 44.313458 44.332332 44.332332 0.2874935 0.080323 -0.021228 48.667319 48.565768 48.586996 48.586996 0.3401670 0.097820 -0.023068 52.849965 52.729077 52.752145 52.752145 0.4024910 0.118470 -0.023877 56.763399 56.621052 56.644929 56.644929 0.4762337 0.142654 -0.022991 60.107981 59.942336 59.965327 59.965327 0.5634874 0.170731 -0.019682 62.479287 62.288874 62.308556 62.308556 0.6667272 0.202960 -0.013387 63.431537 63.215190 63.228577 63.228577 0.7888823 0.239368 -0.004053 62.584646 62.341225 62.345278 62.345278 0.9334181 0.279653 0.007539 59.749677 59.477563 59.470024 59.470024 1.1044352 0.323316 0.019733 55.034422 54.730839 54.711106 54.711106 1.3067854 0.369965 0.030466 48.876417 48.536918 48.506452 48.506452 1.5462093 0.419537 0.038062 41.952763 41.571288 41.533226 41.533226 1.8294995 0.472312 0.041826 34.981765 34.551279 34.509453 34.509453 2.1646930 0.528638 0.042041 28.526035 28.039438 27.997397 27.997397 2.5612993 0.588146 0.039544 22.904131 22.355529 22.315985 22.315985 3.0305702 0.648784 0.035302 18.216622 17.603140 17.567838 17.567838 3.5858190 0.706311 0.030204 14.422135 13.746028 13.715824 13.715824 4.2427983 0.754512 0.024972 11.408124 10.678584 10.653612 10.653612 5.0201466 0.786254 0.020114 9.038176 8.272036 8.251922 8.251922 5.9399176 0.795279 0.015906 7.179304 6.399930 6.384024 6.384024 7.0282051 0.778156 0.012429 5.716128 4.950400 4.937972 4.937972 8.3158848 0.735520 0.009638 4.556303 3.830421 3.820783 3.820783 9.8394875 0.671974 0.007438 3.630020 2.965484 2.958045 2.958045 11.6422385 0.594728 0.005725 2.886227 2.297224 2.291498 2.291498 13.7752822 0.511668 0.004403 2.287777 1.780512 1.776109 1.776109 16.2991337 0.429702 0.003387 1.806974 1.380659 1.377272 1.377272 19.2853954 0.353810 0.002608 1.422226 1.071025 1.068417 1.068417 22.8187875 0.286836 0.002011 1.115937 0.831113 0.829101 0.829101 ============================= 20_5x12_B BHLYP results # Total energies # With solvated electron(s) -1527.95457413 # No solvated electrons -1527.91710065 # VEBE (eV) 1.01971 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.816815 (Ang) 5.724010 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012337 -0.004267 17.025531 17.008927 17.013194 17.013194 0.0885483 0.015603 -0.005286 20.324759 20.303870 20.309156 20.309156 0.1047717 0.019664 -0.006495 23.927820 23.901661 23.908156 23.908156 0.1239675 0.024685 -0.007905 27.772987 27.740397 27.748302 27.748302 0.1466804 0.030853 -0.009517 31.795102 31.754732 31.764249 31.764249 0.1735546 0.038378 -0.011306 35.938305 35.888621 35.899927 35.899927 0.2053525 0.047482 -0.013217 40.162759 40.102060 40.115277 40.115277 0.2429764 0.058409 -0.015139 44.438811 44.365263 44.380402 44.380402 0.2874935 0.071415 -0.016887 48.724559 48.636257 48.653144 48.653144 0.3401670 0.086782 -0.018170 52.928013 52.823061 52.841231 52.841231 0.4024910 0.104828 -0.018573 56.864170 56.740769 56.759342 56.759342 0.4762337 0.125931 -0.017566 60.227829 60.084332 60.101898 60.101898 0.5634874 0.150544 -0.014578 62.606136 62.441014 62.455592 62.455592 0.6667272 0.179142 -0.009194 63.544147 63.355811 63.365005 63.365005 0.7888823 0.212110 -0.001427 62.656231 62.442694 62.444121 62.444121 0.9334181 0.249626 0.008025 59.756377 59.514776 59.506751 59.506751 1.1044352 0.291686 0.017775 54.965266 54.691355 54.673580 54.673580 1.3067854 0.338291 0.026154 48.738523 48.426386 48.400232 48.400232 1.5462093 0.389561 0.031855 41.768010 41.410304 41.378449 41.378449 1.8294995 0.445650 0.034389 34.777668 34.366407 34.332018 34.332018 2.1646930 0.506425 0.034067 28.326835 27.854477 27.820410 27.820410 2.5612993 0.570796 0.031639 22.726021 22.186864 22.155225 22.155225 3.0305702 0.635948 0.027938 18.067309 17.459299 17.431361 17.431361 3.5858190 0.696997 0.023693 14.302774 13.629470 13.605777 13.605777 4.2427983 0.747351 0.019464 11.315769 10.587882 10.568418 10.568418 5.0201466 0.779875 0.015618 8.967930 8.203673 8.188055 8.188055 5.9399176 0.788693 0.012335 7.125963 6.349604 6.337269 6.337269 7.0282051 0.770982 0.009645 5.675235 4.913898 4.904253 4.904253 8.3158848 0.727951 0.007494 4.524568 3.804112 3.796617 3.796617 9.8394875 0.664531 0.005798 3.605232 2.946499 2.940701 2.940701 11.6422385 0.587952 0.004471 2.866906 2.283425 2.278954 2.278954 13.7752822 0.505925 0.003443 2.272850 1.770368 1.766925 1.766925 16.2991337 0.425121 0.002650 1.795570 1.373099 1.370449 1.370449 19.2853954 0.350325 0.002040 1.413600 1.065315 1.063275 1.063275 22.8187875 0.284273 0.001571 1.109453 0.826752 0.825180 0.825180 ============================= 20_5x12_C HF results # Total energies # With solvated electron(s) -1520.61030542 # No solvated electrons -1520.59238190 # VEBE (eV) 0.48772 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.010190 (Ang) 6.355516 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006102 -0.000766 17.011891 17.005023 17.005789 17.005789 0.0885483 0.007798 -0.000906 20.307037 20.298333 20.299239 20.299239 0.1047717 0.009943 -0.001054 23.905386 23.894389 23.895443 23.895443 0.1239675 0.012641 -0.001209 27.745697 27.731847 27.733056 27.733056 0.1466804 0.016014 -0.001367 31.763814 31.746433 31.747800 31.747800 0.1735546 0.020201 -0.001529 35.905565 35.883835 35.885364 35.885364 0.2053525 0.025366 -0.001693 40.133519 40.106460 40.108153 40.108153 0.2429764 0.031699 -0.001859 44.420888 44.387330 44.389189 44.389189 0.2874935 0.039428 -0.002019 48.728357 48.686910 48.688929 48.688929 0.3401670 0.048847 -0.002147 52.964889 52.913895 52.916042 52.916042 0.4024910 0.060348 -0.002175 56.942898 56.880375 56.882550 56.882550 0.4762337 0.074462 -0.001991 60.349234 60.272781 60.274772 60.274772 0.5634874 0.091881 -0.001431 62.757315 62.664003 62.665434 62.665434 0.6667272 0.113437 -0.000338 63.695527 63.581752 63.582090 63.582090 0.7888823 0.139984 0.001347 62.765543 62.626906 62.625559 62.625559 0.9334181 0.172256 0.003489 59.781377 59.612610 59.609121 59.609121 1.1044352 0.210784 0.005759 54.880884 54.675859 54.670100 54.670100 1.3067854 0.255915 0.007742 48.548185 48.300012 48.292270 48.292270 1.5462093 0.307866 0.009118 41.501081 41.202333 41.193215 41.193215 1.8294995 0.366666 0.009759 34.475418 34.118511 34.108752 34.108752 2.1646930 0.431899 0.009724 28.026973 27.604798 27.595074 27.595074 2.5612993 0.502212 0.009176 22.454014 21.960978 21.951802 21.951802 3.0305702 0.574725 0.008303 17.835777 17.269355 17.261052 17.261052 3.5858190 0.644698 0.007269 14.115257 13.477828 13.470559 13.470559 4.2427983 0.705759 0.006195 11.170905 10.471341 10.465146 10.465146 5.0201466 0.750855 0.005165 8.862260 8.116570 8.111405 8.111405 5.9399176 0.773779 0.004233 7.055259 6.285712 6.281480 6.281480 7.0282051 0.770770 0.003421 5.634837 4.867489 4.864068 4.864068 8.3158848 0.741576 0.002734 4.509309 3.770467 3.767733 3.767733 9.8394875 0.689564 0.002164 3.609418 2.922017 2.919853 2.919853 11.6422385 0.620849 0.001697 2.884634 2.265482 2.263785 2.263785 13.7752822 0.542812 0.001321 2.298579 1.757088 1.755767 1.755767 16.2991337 0.462548 0.001021 1.824687 1.363160 1.362139 1.362139 19.2853954 0.385724 0.000786 1.442730 1.057792 1.057006 1.057006 22.8187875 0.316071 0.000603 1.136469 0.821001 0.820398 0.820398 ============================= 20_5x12_C MP2 results # Total energies # With solvated electron(s) -1524.61507092 # No solvated electrons -1524.59141961 # VEBE (eV) 0.64358 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.090866 (Ang) 5.869031 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007762 -0.001479 16.967093 16.957852 16.959331 16.959331 0.0885483 0.009874 -0.001804 20.247701 20.236023 20.237827 20.237827 0.1047717 0.012535 -0.002179 23.826606 23.811892 23.814071 23.814071 0.1239675 0.015873 -0.002609 27.641003 27.622521 27.625130 27.625130 0.1466804 0.020048 -0.003098 31.624863 31.601717 31.604815 31.604815 0.1735546 0.025250 -0.003645 35.721930 35.693035 35.696680 35.696680 0.2053525 0.031711 -0.004250 39.892789 39.856828 39.861078 39.861078 0.2429764 0.039710 -0.004899 44.109359 44.064750 44.069649 44.069649 0.2874935 0.049591 -0.005554 48.332753 48.277608 48.283162 48.283162 0.3401670 0.061785 -0.006133 52.475558 52.407640 52.413773 52.413773 0.4024910 0.076830 -0.006488 56.358788 56.275470 56.281958 56.281958 0.4762337 0.095402 -0.006383 59.684257 59.582472 59.588855 59.588855 0.5634874 0.118295 -0.005517 62.046221 61.922409 61.927926 61.927926 0.6667272 0.146352 -0.003602 62.995392 62.845438 62.849040 62.849040 0.7888823 0.180290 -0.000530 62.148256 61.967436 61.967966 61.967966 0.9334181 0.220515 0.003475 59.315636 59.098596 59.095121 59.095121 1.1044352 0.267061 0.007828 54.609604 54.350371 54.342543 54.342543 1.3067854 0.319719 0.011768 48.473548 48.165597 48.153829 48.153829 1.5462093 0.378223 0.014665 41.586889 41.223331 41.208666 41.208666 1.8294995 0.442278 0.016237 34.664862 34.238821 34.222584 34.222584 2.1646930 0.511284 0.016540 28.264042 27.769298 27.752758 27.752758 2.5612993 0.583715 0.015835 22.697192 22.129312 22.113477 22.113477 3.0305702 0.656356 0.014441 18.060828 17.418913 17.404472 17.404472 3.5858190 0.723953 0.012662 14.311144 13.599853 13.587191 13.587191 4.2427983 0.779612 0.010751 11.334252 10.565391 10.554640 10.554640 5.0201466 0.816035 0.008897 8.993313 8.186175 8.177279 8.177279 5.9399176 0.827339 0.007219 7.155863 6.335744 6.328525 6.328525 7.0282051 0.810775 0.005774 5.707783 4.902783 4.897008 4.897008 8.3158848 0.767630 0.004571 4.558230 3.795171 3.790600 3.790600 9.8394875 0.702907 0.003589 3.638671 2.939353 2.935764 2.935764 11.6422385 0.623966 0.002801 2.898939 2.277774 2.274973 2.274973 13.7752822 0.538745 0.002175 2.302495 1.765925 1.763750 1.763750 16.2991337 0.454214 0.001682 1.822135 1.369603 1.367921 1.367921 19.2853954 0.375476 0.001297 1.436726 1.062547 1.061250 1.061250 22.8187875 0.305540 0.000998 1.129089 0.824546 0.823549 0.823549 ============================= 20_5x12_C LDA results # Total energies # With solvated electron(s) -1517.84246719 # No solvated electrons -1517.79502742 # VEBE (eV) 1.29090 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.823258 (Ang) 5.727419 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013754 -0.005175 16.954483 16.935554 16.940729 16.940729 0.0885483 0.017251 -0.006470 20.242538 20.218817 20.225287 20.225287 0.1047717 0.021563 -0.008038 23.834216 23.804615 23.812653 23.812653 0.1239675 0.026875 -0.009910 27.667837 27.631052 27.640962 27.640962 0.1466804 0.033417 -0.012109 31.677832 31.632306 31.644415 31.644415 0.1735546 0.041479 -0.014630 35.807273 35.751164 35.765794 35.765794 0.2053525 0.051422 -0.017435 40.014574 39.945717 39.963152 39.963152 0.2429764 0.063691 -0.020407 44.268011 44.183913 44.204320 44.204320 0.2874935 0.078810 -0.023335 48.524351 48.422206 48.445541 48.445541 0.3401670 0.097376 -0.025852 52.692958 52.569730 52.595582 52.595582 0.4024910 0.120019 -0.027414 56.595437 56.448004 56.475418 56.475418 0.4762337 0.147328 -0.027282 59.940328 59.765718 59.793000 59.793000 0.5634874 0.179743 -0.024622 62.334437 62.130072 62.154694 62.154694 0.6667272 0.217375 -0.018724 63.341820 63.105721 63.124445 63.124445 0.7888823 0.259829 -0.009359 62.584041 62.314853 62.324212 62.324212 0.9334181 0.306119 0.002845 59.860659 59.557385 59.554540 59.554540 1.1044352 0.354872 0.016291 55.256855 54.918274 54.901983 54.901983 1.3067854 0.404759 0.028783 49.186140 48.810164 48.781381 48.781381 1.5462093 0.454921 0.038327 42.310941 41.894347 41.856020 41.856020 1.8294995 0.505322 0.043845 35.348391 34.886914 34.843069 34.843069 2.1646930 0.556737 0.045329 28.870010 28.358602 28.313273 28.313273 2.5612993 0.609848 0.043491 23.206881 22.640524 22.597033 22.597033 3.0305702 0.663886 0.039330 18.470718 17.846162 17.806832 17.806832 3.5858190 0.715835 0.033873 14.628064 13.946102 13.912229 13.912229 4.2427983 0.760431 0.028034 11.571226 10.838829 10.810795 10.810795 5.0201466 0.790991 0.022494 9.166187 8.397690 8.375196 8.375196 5.9399176 0.801029 0.017647 7.280343 6.496962 6.479314 6.479314 7.0282051 0.786252 0.013638 5.797197 5.024583 5.010946 5.010946 8.3158848 0.746190 0.010443 4.622584 3.886838 3.876394 3.876394 9.8394875 0.684601 0.007960 3.684993 3.008352 3.000392 3.000392 11.6422385 0.608339 0.006059 2.932177 2.329897 2.323838 2.323838 13.7752822 0.525336 0.004617 2.326270 1.805551 1.800935 1.800935 16.2991337 0.442717 0.003525 1.839150 1.399958 1.396433 1.396433 19.2853954 0.365701 0.002697 1.448967 1.085962 1.083266 1.083266 22.8187875 0.297342 0.002067 1.137979 0.842704 0.840637 0.840637 ============================= 20_5x12_C B3LYP results # Total energies # With solvated electron(s) -1528.84338287 # No solvated electrons -1528.80612366 # VEBE (eV) 1.01387 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.487546 (Ang) 6.078945 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013243 -0.004967 17.017120 16.998910 17.003877 17.003877 0.0885483 0.016683 -0.006191 20.315074 20.292200 20.298391 20.298391 0.1047717 0.020943 -0.007660 23.916686 23.888083 23.895743 23.895743 0.1239675 0.026197 -0.009394 27.759991 27.724400 27.733794 27.733794 0.1466804 0.032652 -0.011397 31.779358 31.735309 31.746706 31.746706 0.1735546 0.040549 -0.013650 35.918157 35.863958 35.877608 35.877608 0.2053525 0.050164 -0.016088 40.135500 40.069248 40.085336 40.085336 0.2429764 0.061809 -0.018580 44.400585 44.320196 44.338776 44.338776 0.2874935 0.075829 -0.020899 48.670723 48.573995 48.594894 48.594894 0.3401670 0.092593 -0.022698 52.854285 52.738994 52.761692 52.761692 0.4024910 0.112479 -0.023481 56.768796 56.632836 56.656317 56.656317 0.4762337 0.135855 -0.022628 60.114559 59.956076 59.978704 59.978704 0.5634874 0.163045 -0.019480 62.486923 62.304398 62.323878 62.323878 0.6667272 0.194262 -0.013546 63.439546 63.231738 63.245284 63.245284 0.7888823 0.229503 -0.004811 62.591378 62.357064 62.361875 62.361875 0.9334181 0.268509 0.005992 59.752491 59.489974 59.483982 59.483982 1.1044352 0.310913 0.017362 55.030620 54.737069 54.719707 54.719707 1.3067854 0.356495 0.027422 48.864917 48.535844 48.508422 48.508422 1.5462093 0.405328 0.034611 41.935009 41.564292 41.529681 41.529681 1.8294995 0.457760 0.038230 34.960899 34.541369 34.503139 34.503139 2.1646930 0.514193 0.038492 28.505252 28.029551 27.991059 27.991059 2.5612993 0.574396 0.036164 22.885701 22.347469 22.311305 22.311305 3.0305702 0.636597 0.032174 18.201940 17.597517 17.565343 17.565343 3.5858190 0.696973 0.027383 14.412275 13.742685 13.715302 13.715302 4.2427983 0.749776 0.022490 11.404310 10.677024 10.654534 10.654534 5.0201466 0.788160 0.017976 9.041872 8.271688 8.253712 8.253712 5.9399176 0.805657 0.014095 7.191847 6.400286 6.386191 6.386191 7.0282051 0.797938 0.010916 5.738097 4.951074 4.940158 4.940158 8.3158848 0.764223 0.008391 4.587007 3.831174 3.822784 3.822784 9.8394875 0.707683 0.006424 3.667472 2.966213 2.959789 2.959789 11.6422385 0.634577 0.004911 2.927576 2.297909 2.292998 2.292998 13.7752822 0.552576 0.003755 2.329976 1.781155 1.777400 1.777400 16.2991337 0.469013 0.002873 1.847392 1.381252 1.378378 1.378378 19.2853954 0.389664 0.002201 1.459012 1.071549 1.069348 1.069348 22.8187875 0.318228 0.001689 1.148097 0.831557 0.829869 0.829869 ============================= 20_5x12_C BHLYP results # Total energies # With solvated electron(s) -1527.96123395 # No solvated electrons -1527.93288167 # VEBE (eV) 0.77150 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.468264 (Ang) 6.068742 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011422 -0.004039 17.025741 17.010280 17.014319 17.014319 0.0885483 0.014435 -0.005019 20.325065 20.305611 20.310630 20.310630 0.1047717 0.018184 -0.006186 23.928264 23.903894 23.910080 23.910080 0.1239675 0.022820 -0.007552 27.773622 27.743250 27.750802 27.750802 0.1466804 0.028522 -0.009116 31.795994 31.758356 31.767472 31.767472 0.1735546 0.035490 -0.010856 35.939533 35.893187 35.904043 35.904043 0.2053525 0.043950 -0.012711 40.164416 40.107755 40.120466 40.120466 0.2429764 0.054144 -0.014572 44.440998 44.372282 44.386854 44.386854 0.2874935 0.066338 -0.016253 48.727384 48.644793 48.661046 48.661046 0.3401670 0.080823 -0.017472 52.931586 52.833291 52.850763 52.850763 0.4024910 0.097922 -0.017841 56.868587 56.752824 56.770665 56.770665 0.4762337 0.118007 -0.016874 60.233112 60.098231 60.115105 60.115105 0.5634874 0.141500 -0.014071 62.612071 62.456500 62.470571 62.470571 0.6667272 0.168847 -0.009082 63.549979 63.372050 63.381132 63.381132 0.7888823 0.200417 -0.001957 62.660307 62.457933 62.459890 62.459890 0.9334181 0.236436 0.006661 59.756149 59.526374 59.519713 59.519713 1.1044352 0.277029 0.015535 54.958203 54.696709 54.681174 54.681174 1.3067854 0.322357 0.023181 48.723681 48.424505 48.401324 48.401324 1.5462093 0.372676 0.028418 41.746871 41.402613 41.374195 41.374195 1.8294995 0.428234 0.030774 34.753330 34.355870 34.325096 34.325096 2.1646930 0.488985 0.030501 28.302440 27.843956 27.813455 27.813455 2.5612993 0.553987 0.028272 22.703820 22.178105 22.149833 22.149833 3.0305702 0.620683 0.024869 18.048708 17.452894 17.428025 17.428025 3.5858190 0.684535 0.020980 14.288834 13.625279 13.604299 13.604299 4.2427983 0.739302 0.017128 11.307618 10.585444 10.568316 10.568316 5.0201466 0.778043 0.013652 8.966853 8.202462 8.188810 8.188810 5.9399176 0.794678 0.010708 7.133122 6.349151 6.338443 6.338443 7.0282051 0.785642 0.008316 5.691173 4.913847 4.905531 4.905531 8.3158848 0.750968 0.006419 4.548785 3.804237 3.797817 3.797817 9.8394875 0.694343 0.004938 3.636100 2.946694 2.941757 2.941757 11.6422385 0.622105 0.003789 2.901977 2.283661 2.279872 2.279872 13.7752822 0.541667 0.002905 2.309395 1.770633 1.767728 1.767728 16.2991337 0.459986 0.002226 1.831137 1.373378 1.371152 1.371152 19.2853954 0.382500 0.001706 1.446378 1.065584 1.063878 1.063878 22.8187875 0.312704 0.001309 1.138389 0.826993 0.825685 0.825685 ============================= 20_5x12_F HF results # Total energies # With solvated electron(s) -1520.58777376 # No solvated electrons -1520.58584271 # VEBE (eV) 0.05255 # Umax (Bohr) 26.031521 (Ang) 13.775282 Umax_fit (Bohr) 27.238918 (Ang) 14.414209 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001939 -0.000175 17.005363 17.003249 17.003424 17.003424 0.0885483 0.002474 -0.000203 20.298655 20.295978 20.296181 20.296181 0.1047717 0.003150 -0.000231 23.894636 23.891255 23.891486 23.891486 0.1239675 0.004005 -0.000258 27.731937 27.727674 27.727932 27.727932 0.1466804 0.005082 -0.000283 31.746250 31.740885 31.741168 31.741168 0.1735546 0.006435 -0.000309 35.883232 35.876488 35.876797 35.876797 0.2053525 0.008130 -0.000334 40.105256 40.096792 40.097126 40.097126 0.2429764 0.010248 -0.000363 44.385320 44.374709 44.375072 44.375072 0.2874935 0.012891 -0.000397 48.683881 48.670593 48.670990 48.670990 0.3401670 0.016186 -0.000433 52.909665 52.893046 52.893479 52.893479 0.4024910 0.020296 -0.000457 56.874881 56.854128 56.854585 56.854585 0.4762337 0.025424 -0.000440 60.266340 60.240476 60.240916 60.240916 0.5634874 0.031830 -0.000337 62.657898 62.625731 62.626068 62.626068 0.6667272 0.039816 -0.000098 63.579257 63.539343 63.539441 63.539441 0.7888823 0.049717 0.000309 62.634367 62.584959 62.584650 62.584650 0.9334181 0.061870 0.000870 59.639394 59.578394 59.577524 59.577524 1.1044352 0.076609 0.001515 54.731817 54.656723 54.655208 54.655208 1.3067854 0.094282 0.002133 48.391294 48.299145 48.297012 48.297012 1.5462093 0.115308 0.002615 41.329267 41.216574 41.213959 41.213959 1.8294995 0.140239 0.002890 34.277910 34.140561 34.137671 34.137671 2.1646930 0.169831 0.002949 27.794403 27.627521 27.624572 27.624572 2.5612993 0.205039 0.002828 22.182287 21.980076 21.977248 21.977248 3.0305702 0.246870 0.002585 17.527718 17.283433 17.280848 17.280848 3.5858190 0.296133 0.002277 13.781071 13.487215 13.484938 13.484938 4.2427983 0.353148 0.001950 10.828224 10.477026 10.475076 10.475076 5.0201466 0.417436 0.001635 8.535457 8.119657 8.118022 8.118022 5.9399176 0.487451 0.001347 6.773295 6.287191 6.285844 6.285844 7.0282051 0.560248 0.001094 5.427269 4.868115 4.867021 4.867021 8.3158848 0.631049 0.000877 4.400876 3.770704 3.769827 3.769827 9.8394875 0.693067 0.000694 3.614469 2.922096 2.921402 2.921402 11.6422385 0.738161 0.000541 3.003141 2.265521 2.264979 2.264979 13.7752822 0.758668 0.000417 2.515417 1.757166 1.756749 1.756749 16.2991337 0.749956 0.000319 2.112965 1.363327 1.363008 1.363008 19.2853954 0.712384 0.000242 1.770196 1.058055 1.057813 1.057813 22.8187875 0.651353 0.000184 1.472506 0.821337 0.821152 0.821152 ============================= 20_5x12_F LDA results # Total energies # With solvated electron(s) -1517.80377809 # No solvated electrons -1517.76308839 # VEBE (eV) 1.10722 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.674459 (Ang) 7.236209 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013004 -0.005527 16.951548 16.933017 16.938544 16.938544 0.0885483 0.016214 -0.006946 20.238655 20.215495 20.222441 20.222441 0.1047717 0.020146 -0.008676 23.829087 23.800265 23.808941 23.808941 0.1239675 0.024969 -0.010758 27.661088 27.625361 27.636119 27.636119 0.1466804 0.030907 -0.013217 31.669007 31.624883 31.638100 31.638100 0.1735546 0.038259 -0.016051 35.795829 35.741519 35.757570 35.757570 0.2053525 0.047412 -0.019212 39.999877 39.933253 39.952465 39.952465 0.2429764 0.058858 -0.022572 44.249334 44.167904 44.190476 44.190476 0.2874935 0.073188 -0.025887 48.500869 48.401794 48.427681 48.427681 0.3401670 0.091060 -0.028760 52.663741 52.543921 52.572681 52.572681 0.4024910 0.113123 -0.030610 56.559480 56.415747 56.446357 56.446357 0.4762337 0.139899 -0.030673 59.896738 59.726166 59.756839 59.756839 0.5634874 0.171622 -0.028105 62.282976 62.083249 62.111354 62.111354 0.6667272 0.208062 -0.022191 63.283982 63.053729 63.075920 63.075920 0.7888823 0.248390 -0.012678 62.524258 62.263190 62.275868 62.275868 0.9334181 0.291201 -0.000125 59.806278 59.514952 59.515077 59.515077 1.1044352 0.334800 0.013943 55.215186 54.894329 54.880386 54.880386 1.3067854 0.377671 0.027310 49.159481 48.809120 48.781810 48.781810 1.5462093 0.418896 0.037804 42.293972 41.912880 41.875076 41.875076 1.8294995 0.458610 0.044097 35.330857 34.916344 34.872247 34.872247 2.1646930 0.498285 0.045990 28.842191 28.389896 28.343906 28.343906 2.5612993 0.540104 0.044142 23.163623 22.667661 22.623519 22.623519 3.0305702 0.585625 0.039633 18.412594 17.866602 17.826969 17.826969 3.5858190 0.634796 0.033660 14.560833 13.959697 13.926037 13.926037 4.2427983 0.685347 0.027303 11.504685 10.846641 10.819338 10.819338 5.0201466 0.732518 0.021358 9.112388 8.401229 8.379870 8.379870 5.9399176 0.769328 0.016268 7.250807 6.497747 6.481479 6.481479 7.0282051 0.787742 0.012171 5.799437 5.023866 5.011695 5.011695 8.3158848 0.781089 0.009008 4.657531 3.885451 3.876443 3.876443 9.8394875 0.746896 0.006632 3.747012 3.006747 3.000116 3.000116 11.6422385 0.688196 0.004874 3.011616 2.328294 2.323420 2.323420 13.7752822 0.612360 0.003587 2.412844 1.804070 1.800484 1.800484 16.2991337 0.528409 0.002649 1.924437 1.398678 1.396029 1.396029 19.2853954 0.444459 0.001967 1.527413 1.084921 1.082954 1.082954 22.8187875 0.366306 0.001471 1.206733 0.841898 0.840427 0.840427 ============================= 20_5x12_F B3LYP results # Total energies # With solvated electron(s) -1528.81719522 # No solvated electrons -1528.78838631 # VEBE (eV) 0.78393 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 15.393014 (Ang) 8.145629 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012477 -0.005426 17.013998 16.996095 17.001521 17.001521 0.0885483 0.015634 -0.006800 20.310989 20.288555 20.295355 20.295355 0.1047717 0.019518 -0.008461 23.911345 23.883366 23.891827 23.891827 0.1239675 0.024290 -0.010435 27.753029 27.718304 27.728739 27.728739 0.1466804 0.030141 -0.012733 31.770323 31.727449 31.740182 31.740182 0.1735546 0.037314 -0.015329 35.906507 35.853864 35.869193 35.869193 0.2053525 0.046095 -0.018144 40.120596 40.056357 40.074501 40.074501 0.2429764 0.056821 -0.021024 44.381684 44.303839 44.324863 44.324863 0.2874935 0.069860 -0.023706 48.646963 48.553397 48.577103 48.577103 0.3401670 0.085588 -0.025798 52.824672 52.713286 52.739084 52.739084 0.4024910 0.104336 -0.026766 56.732224 56.601122 56.627888 56.627888 0.4762337 0.126322 -0.025963 60.069965 59.917680 59.943643 59.943643 0.5634874 0.151584 -0.022732 62.433797 62.259481 62.282213 62.282213 0.6667272 0.179917 -0.016609 63.378941 63.182415 63.199024 63.199024 0.7888823 0.210852 -0.007583 62.527068 62.308633 62.316216 62.316216 0.9334181 0.243734 0.003653 59.690960 59.450879 59.447226 59.447226 1.1044352 0.277955 0.015651 54.978276 54.715972 54.700321 54.700321 1.3067854 0.313248 0.026511 48.823407 48.536670 48.510159 48.510159 1.5462093 0.349825 0.034527 41.898858 41.583560 41.549033 41.549033 1.8294995 0.388417 0.038785 34.920217 34.570585 34.531800 34.531800 2.1646930 0.430318 0.039340 28.451066 28.060088 28.020748 28.020748 2.5612993 0.476969 0.036928 22.813786 22.373745 22.336817 22.336817 3.0305702 0.529136 0.032569 18.113896 17.617329 17.584760 17.584760 3.5858190 0.586272 0.027280 14.315050 13.756058 13.728778 13.728778 4.2427983 0.646103 0.021915 11.309235 10.685047 10.663132 10.663132 5.0201466 0.704323 0.017056 8.963069 8.275802 8.258746 8.258746 5.9399176 0.754577 0.012988 7.143485 6.401896 6.388908 6.388908 7.0282051 0.788971 0.009759 5.730520 4.951309 4.941550 4.941550 8.3158848 0.799783 0.007282 4.623269 3.830767 3.823485 3.823485 9.8394875 0.782237 0.005417 3.742373 2.965553 2.960135 2.960135 11.6422385 0.736710 0.004028 3.029872 2.297190 2.293162 2.293162 13.7752822 0.668787 0.003001 2.446281 1.780495 1.777494 1.777494 16.2991337 0.587201 0.002243 1.965684 1.380726 1.378484 1.378484 19.2853954 0.501050 0.001685 1.570556 1.071191 1.069506 1.069506 22.8187875 0.417692 0.001273 1.247773 0.831354 0.830081 0.830081 ============================= 20_5x12_F BHLYP results # Total energies # With solvated electron(s) -1527.93289935 # No solvated electrons -1527.91710098 # VEBE (eV) 0.42990 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 17.610537 (Ang) 9.319091 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009495 -0.004141 17.021537 17.007901 17.012042 17.012042 0.0885483 0.011928 -0.005181 20.319616 20.302507 20.307688 20.307688 0.1047717 0.014931 -0.006432 23.921206 23.899843 23.906275 23.906275 0.1239675 0.018624 -0.007914 27.764502 27.737964 27.745878 27.745878 0.1466804 0.023159 -0.009625 31.784256 31.751472 31.761097 31.761097 0.1735546 0.028709 -0.011543 35.924506 35.884254 35.895797 35.895797 0.2053525 0.035481 -0.013601 40.145305 40.096223 40.109824 40.109824 0.2429764 0.043707 -0.015673 44.416876 44.357496 44.373169 44.373169 0.2874935 0.053641 -0.017554 48.697180 48.625985 48.643539 48.643539 0.3401670 0.065542 -0.018942 52.894080 52.809596 52.828538 52.828538 0.4024910 0.079639 -0.019442 56.822429 56.723348 56.742790 56.742790 0.4762337 0.096118 -0.018581 60.176991 60.062292 60.080873 60.080873 0.5634874 0.115090 -0.015897 62.545209 62.414222 62.430119 62.430119 0.6667272 0.136570 -0.011090 63.473091 63.325431 63.336521 63.336521 0.7888823 0.160481 -0.004206 62.576693 62.412006 62.416212 62.416212 0.9334181 0.186693 0.004192 59.671647 59.489146 59.484954 59.484954 1.1044352 0.215148 0.013005 54.878515 54.676372 54.663367 54.663367 1.3067854 0.246027 0.020842 48.649941 48.424756 48.403914 48.403914 1.5462093 0.279814 0.026478 41.673480 41.420144 41.393666 41.393666 1.8294995 0.317302 0.029287 34.670686 34.382671 34.353384 34.353384 2.1646930 0.359595 0.029348 28.202194 27.871947 27.842599 27.842599 2.5612993 0.407858 0.027252 22.582752 22.202146 22.174894 22.174894 3.0305702 0.462752 0.023791 17.909995 17.471034 17.447243 17.447243 3.5858190 0.523937 0.019746 14.141812 13.637621 13.617875 13.617875 4.2427983 0.589662 0.015747 11.166940 10.593025 10.577278 10.577278 5.0201466 0.656461 0.012203 8.850850 8.206592 8.194389 8.194389 5.9399176 0.718977 0.009288 7.060770 6.351081 6.341793 6.341793 7.0282051 0.770011 0.007003 5.677572 4.914564 4.907561 4.907561 8.3158848 0.801434 0.005258 4.600546 3.804369 3.799112 3.799112 9.8394875 0.806399 0.003941 3.749028 2.946570 2.942629 2.942629 11.6422385 0.781963 0.002953 3.062456 2.283446 2.280492 2.280492 13.7752822 0.730432 0.002215 2.498650 1.770432 1.768217 1.768217 16.2991337 0.658574 0.001666 2.030171 1.373262 1.371596 1.371596 19.2853954 0.575315 0.001258 1.639638 1.065581 1.064323 1.064323 22.8187875 0.489255 0.000954 1.315391 0.827090 0.826136 0.826136 ============================= 21_5x12_A HF results # Total energies # With solvated electron(s) -1596.63476587 # No solvated electrons -1596.60842433 # VEBE (eV) 0.71679 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.658659 (Ang) 6.169494 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006576 -0.000740 17.861613 17.854297 17.855037 17.855037 0.0885483 0.008409 -0.000858 21.321208 21.311941 21.312799 21.312799 0.1047717 0.010727 -0.000977 25.099066 25.087362 25.088339 25.088339 0.1239675 0.013640 -0.001090 29.130857 29.116127 29.117217 29.117217 0.1466804 0.017274 -0.001198 33.349195 33.330723 33.331921 33.331921 0.1735546 0.021771 -0.001301 37.697174 37.674102 37.675403 37.675403 0.2053525 0.027291 -0.001405 42.135468 42.106772 42.108177 42.108177 0.2429764 0.034020 -0.001516 46.635916 46.600380 46.601896 46.601896 0.2874935 0.042179 -0.001636 51.157193 51.113378 51.115014 51.115014 0.3401670 0.052055 -0.001744 55.603637 55.549838 55.551582 55.551582 0.4024910 0.064041 -0.001773 59.778198 59.712384 59.714157 59.714157 0.4762337 0.078689 -0.001591 63.352072 63.271792 63.273383 63.273383 0.5634874 0.096735 -0.001003 65.877689 65.779951 65.780954 65.780954 0.6667272 0.119055 0.000181 66.860882 66.742008 66.741827 66.741827 0.7888823 0.146534 0.002031 65.885254 65.740751 65.738720 65.738720 0.9334181 0.179885 0.004375 62.757396 62.581886 62.577511 62.577511 1.1044352 0.219563 0.006813 57.621981 57.409231 57.402418 57.402418 1.3067854 0.265840 0.008884 50.983680 50.726724 50.717840 50.717840 1.5462093 0.318900 0.010287 43.590424 43.281811 43.271524 43.271524 1.8294995 0.378746 0.010954 36.211410 35.843618 35.832664 35.832664 2.1646930 0.444858 0.010962 29.431819 28.997923 28.986961 28.986961 2.5612993 0.515672 0.010451 23.569406 23.064185 23.053734 23.053734 3.0305702 0.588044 0.009569 18.710931 18.132456 18.122887 18.122887 3.5858190 0.656978 0.008467 14.797418 14.148907 14.140440 14.140440 4.2427983 0.715895 0.007277 11.700372 10.991754 10.984477 10.984477 5.0201466 0.757619 0.006107 9.271244 8.519732 8.513625 8.513625 5.9399176 0.775992 0.005031 7.368858 6.597898 6.592867 6.592867 7.0282051 0.767601 0.004084 5.872711 5.109194 5.105110 5.105110 8.3158848 0.732889 0.003277 4.687252 3.957640 3.954363 3.954363 9.8394875 0.676103 0.002604 3.740542 3.067043 3.064438 3.064438 11.6422385 0.604128 0.002055 2.980037 2.377964 2.375909 2.375909 13.7752822 0.524707 0.001615 2.367554 1.844463 1.842847 1.842847 16.2991337 0.444789 0.001267 1.874681 1.431159 1.429892 1.429892 19.2853954 0.369538 0.000993 1.479349 1.110804 1.109811 1.109811 22.8187875 0.302087 0.000778 1.163688 0.862379 0.861601 0.861601 ============================= 21_5x12_A MP2 results # Total energies # With solvated electron(s) -1600.84182269 # No solvated electrons -1600.80917230 # VEBE (eV) 0.88846 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.977963 (Ang) 5.809286 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008058 -0.001452 17.813884 17.804374 17.805826 17.805826 0.0885483 0.010258 -0.001756 21.258027 21.246013 21.247769 21.247769 0.1047717 0.013030 -0.002102 25.015232 25.000100 25.002202 25.002202 0.1239675 0.016504 -0.002495 29.019523 29.000524 29.003019 29.003019 0.1466804 0.020843 -0.002937 33.201535 33.177755 33.180692 33.180692 0.1735546 0.026235 -0.003432 37.502170 37.472503 37.475935 37.475935 0.2053525 0.032905 -0.003985 41.880013 41.843123 41.847108 41.847108 0.2429764 0.041124 -0.004589 46.305554 46.259841 46.264430 46.264430 0.2874935 0.051225 -0.005216 50.737933 50.681492 50.686708 50.686708 0.3401670 0.063628 -0.005788 55.085334 55.015918 55.021706 55.021706 0.4024910 0.078872 -0.006150 59.159804 59.074782 59.080932 59.080932 0.4762337 0.097639 -0.006047 62.648337 62.544651 62.550698 62.550698 0.5634874 0.120756 -0.005133 65.125338 64.999449 65.004582 65.004582 0.6667272 0.149088 -0.003088 66.120152 65.967976 65.971064 65.971064 0.7888823 0.183348 0.000207 65.231908 65.048767 65.048560 65.048560 0.9334181 0.223873 0.004479 62.263650 62.044256 62.039777 62.039777 1.1044352 0.270581 0.009052 57.332568 57.071039 57.061987 57.061987 1.3067854 0.323182 0.013110 50.899991 50.589919 50.576809 50.576809 1.5462093 0.381438 0.016056 43.673112 43.307730 43.291674 43.291674 1.8294995 0.445146 0.017682 36.399639 35.972175 35.954493 35.954493 2.1646930 0.513757 0.018075 29.666452 29.170770 29.152695 29.152695 2.5612993 0.585692 0.017454 23.807594 23.239356 23.221902 23.221902 3.0305702 0.657675 0.016084 18.928641 18.287050 18.270966 18.270966 3.5858190 0.724462 0.014245 14.984653 14.274436 14.260191 14.260191 4.2427983 0.779199 0.012202 11.855113 11.088116 11.075914 11.075914 5.0201466 0.814569 0.010175 9.395136 8.590742 8.580567 8.580567 5.9399176 0.824583 0.008313 7.464946 6.648676 6.640363 6.640363 7.0282051 0.806435 0.006692 5.944540 5.144797 5.138105 5.138105 8.3158848 0.761550 0.005328 4.738610 3.982387 3.977060 3.977060 9.8394875 0.695274 0.004208 3.775340 3.084274 3.080066 3.080066 11.6422385 0.615353 0.003306 3.002123 2.390077 2.386771 2.386771 13.7752822 0.529942 0.002590 2.380444 1.853093 1.850503 1.850503 16.2991337 0.445960 0.002028 1.881329 1.437397 1.435369 1.435369 19.2853954 0.368255 0.001587 1.482042 1.115373 1.113787 1.113787 22.8187875 0.299543 0.001242 1.164067 0.865765 0.864524 0.864524 ============================= 21_5x12_A LDA results # Total energies # With solvated electron(s) -1593.71817661 # No solvated electrons -1593.66015856 # VEBE (eV) 1.57875 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.409950 (Ang) 5.508706 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014305 -0.005094 17.800024 17.780625 17.785719 17.785719 0.0885483 0.017968 -0.006350 21.251855 21.227537 21.233887 21.233887 0.1047717 0.022490 -0.007864 25.022310 24.991956 24.999820 24.999820 0.1239675 0.028061 -0.009665 29.046574 29.008848 29.018513 29.018513 0.1466804 0.034914 -0.011773 33.255741 33.209054 33.220827 33.220827 0.1735546 0.043333 -0.014188 37.589968 37.532447 37.546635 37.546635 0.2053525 0.053670 -0.016873 42.005516 41.934973 41.951846 41.951846 0.2429764 0.066346 -0.019723 46.468999 46.382930 46.402653 46.402653 0.2874935 0.081861 -0.022532 50.934962 50.830569 50.853101 50.853101 0.3401670 0.100781 -0.024946 55.308209 55.182482 55.207428 55.207428 0.4024910 0.123719 -0.026412 59.401493 59.251362 59.277774 59.277774 0.4762337 0.151270 -0.026180 62.909089 62.731639 62.757819 62.757819 0.5634874 0.183905 -0.023387 65.418950 65.211658 65.235045 65.235045 0.6667272 0.221779 -0.017297 66.474977 66.235901 66.253198 66.253198 0.7888823 0.264486 -0.007706 65.682255 65.410063 65.417769 65.417769 0.9334181 0.310942 0.004670 62.832442 62.526170 62.521500 62.521500 1.1044352 0.359606 0.018121 58.014237 57.672752 57.654631 57.654631 1.3067854 0.409071 0.030417 51.656293 51.277639 51.247222 51.247222 1.5462093 0.458646 0.039678 44.446051 44.027083 43.987405 43.987405 1.8294995 0.508601 0.044987 37.131962 36.668348 36.623361 36.623361 2.1646930 0.559838 0.046401 30.316824 29.803387 29.756986 29.756986 2.5612993 0.612815 0.044580 24.355088 23.786853 23.742273 23.742273 3.0305702 0.666398 0.040451 19.369270 18.743323 18.702872 18.702872 3.5858190 0.717277 0.035010 15.325530 14.643263 14.608253 14.608253 4.2427983 0.759915 0.029160 12.109532 11.378777 11.349617 11.349617 5.0201466 0.787308 0.023583 9.578888 8.815164 8.791581 8.791581 5.9399176 0.792820 0.018676 7.593519 6.819375 6.800699 6.800699 7.0282051 0.772551 0.014584 6.031354 5.273387 5.258804 5.258804 8.3158848 0.727038 0.011291 4.794540 4.078793 4.067502 4.067502 9.8394875 0.661255 0.008707 3.809097 3.156549 3.147842 3.147842 11.6422385 0.582906 0.006711 3.020716 2.444522 2.437810 2.437810 13.7752822 0.500074 0.005187 2.389345 1.894458 1.889271 1.889271 16.2991337 0.419418 0.004025 1.884523 1.469130 1.465105 1.465105 19.2853954 0.345398 0.003136 1.482182 1.139919 1.136783 1.136783 22.8187875 0.280363 0.002450 1.162770 0.884857 0.882407 0.882407 ============================= 21_5x12_A B3LYP results # Total energies # With solvated electron(s) -1605.27167401 # No solvated electrons -1605.22456104 # VEBE (eV) 1.28201 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.102441 (Ang) 5.875156 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013799 -0.005003 17.866895 17.848093 17.853096 17.853096 0.0885483 0.017402 -0.006220 21.329397 21.305775 21.311995 21.311995 0.1047717 0.021866 -0.007674 25.110629 25.081089 25.088763 25.088763 0.1239675 0.027370 -0.009385 29.145500 29.108745 29.118130 29.118130 0.1466804 0.034122 -0.011358 33.365064 33.319584 33.330942 33.330942 0.1735546 0.042361 -0.013574 37.709822 37.653887 37.667461 37.667461 0.2053525 0.052349 -0.015972 42.136794 42.068473 42.084445 42.084445 0.2429764 0.064381 -0.018426 46.613581 46.530774 46.549200 46.549200 0.2874935 0.078776 -0.020715 51.095278 50.995787 51.016502 51.016502 0.3401670 0.095877 -0.022487 55.485566 55.367202 55.389689 55.389689 0.4024910 0.116047 -0.023238 59.592741 59.453456 59.476694 59.476694 0.4762337 0.139662 -0.022313 63.102127 62.940152 62.962465 62.962465 0.5634874 0.167085 -0.019010 65.589244 65.403149 65.422159 65.422159 0.6667272 0.198574 -0.012803 66.586619 66.375242 66.388045 66.388045 0.7888823 0.234142 -0.003684 65.696254 65.458428 65.462112 65.462112 0.9334181 0.273467 0.007526 62.720842 62.454901 62.447375 62.447375 1.1044352 0.316055 0.019192 57.773362 57.476499 57.457307 57.457307 1.3067854 0.361606 0.029353 51.310642 50.978389 50.949036 50.949036 1.5462093 0.410278 0.036495 44.039669 43.665886 43.629391 43.629391 1.8294995 0.462597 0.040042 36.712741 36.290186 36.250144 36.250144 2.1646930 0.519012 0.040269 29.922994 29.444251 29.403982 29.403982 2.5612993 0.579124 0.037925 24.009602 23.468403 23.430478 23.430478 3.0305702 0.640912 0.033892 19.081419 18.474399 18.440507 18.440507 3.5858190 0.700345 0.029011 15.095500 14.424166 14.395155 14.395155 4.2427983 0.751426 0.023985 11.932541 11.205100 11.181115 11.181115 5.0201466 0.786933 0.019314 9.447956 8.680337 8.661024 8.661024 5.9399176 0.800106 0.015265 7.501104 6.716263 6.700997 6.700997 7.0282051 0.786812 0.011920 5.970172 5.195279 5.183360 5.183360 8.3158848 0.747155 0.009238 4.757823 4.019906 4.010667 4.010667 9.8394875 0.685601 0.007134 3.790636 3.112169 3.105036 3.105036 11.6422385 0.609517 0.005505 3.014973 2.410961 2.405456 2.405456 13.7752822 0.526999 0.004257 2.391668 1.868926 1.864669 1.864669 16.2991337 0.445040 0.003302 1.891312 1.449574 1.446272 1.446272 19.2853954 0.368620 0.002571 1.490903 1.124853 1.122283 1.122283 22.8187875 0.300617 0.002006 1.171813 0.873201 0.871196 0.871196 ============================= 21_5x12_A BHLYP results # Total energies # With solvated electron(s) -1604.34829993 # No solvated electrons -1604.31055761 # VEBE (eV) 1.02702 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.213629 (Ang) 5.933995 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011951 -0.004110 17.875868 17.859807 17.863917 17.863917 0.0885483 0.015118 -0.005092 21.339777 21.319567 21.324659 21.324659 0.1047717 0.019056 -0.006258 25.122632 25.097318 25.103576 25.103576 0.1239675 0.023925 -0.007618 29.159604 29.128061 29.135679 29.135679 0.1466804 0.029904 -0.009172 33.382256 33.343180 33.352352 33.352352 0.1735546 0.037192 -0.010898 37.731914 37.683824 37.694722 37.694722 0.2053525 0.046002 -0.012739 42.166722 42.107981 42.120720 42.120720 0.2429764 0.056562 -0.014590 46.655506 46.584354 46.598944 46.598944 0.2874935 0.069117 -0.016267 51.154214 51.068830 51.085097 51.085097 0.3401670 0.083932 -0.017487 55.566173 55.464754 55.482241 55.482241 0.4024910 0.101316 -0.017845 59.697036 59.577875 59.595720 59.595720 0.4762337 0.121643 -0.016825 63.226297 63.087829 63.104654 63.104654 0.5634874 0.145364 -0.013881 65.720620 65.561375 65.575256 65.575256 0.6667272 0.172959 -0.008628 66.702898 66.521311 66.529939 66.529939 0.7888823 0.204815 -0.001116 65.769288 65.563357 65.564473 65.564473 0.9334181 0.241115 0.007933 62.725529 62.492347 62.484414 62.484414 1.1044352 0.281896 0.017160 57.698163 57.433427 57.416267 57.416267 1.3067854 0.327275 0.024997 51.163138 50.860860 50.835863 50.835863 1.5462093 0.377585 0.030285 43.843115 43.495815 43.465530 43.465530 1.8294995 0.433201 0.032638 36.496343 36.095780 36.063142 36.063142 2.1646930 0.494095 0.032357 29.712302 29.250564 29.218207 29.218207 2.5612993 0.559188 0.030105 23.821443 23.292360 23.262255 23.262255 3.0305702 0.625740 0.026628 18.923643 18.324531 18.297903 18.297903 3.5858190 0.689088 0.022607 14.969231 14.302750 14.280143 14.280143 4.2427983 0.742859 0.018583 11.834811 11.110535 11.091952 11.091952 5.0201466 0.779857 0.014916 9.373907 8.608966 8.594050 8.594050 5.9399176 0.793730 0.011779 7.445608 6.663657 6.651878 6.651878 7.0282051 0.780908 0.009207 5.928804 5.157103 5.147896 5.147896 8.3158848 0.741906 0.007151 4.727158 3.992404 3.985253 3.985253 9.8394875 0.681279 0.005534 3.768087 3.092342 3.086808 3.086808 11.6422385 0.606243 0.004278 2.998516 2.396551 2.392273 2.392273 13.7752822 0.524684 0.003311 2.379685 1.858312 1.855001 1.855001 16.2991337 0.443478 0.002568 1.882546 1.441636 1.439067 1.439067 19.2853954 0.367591 0.001998 1.484425 1.118833 1.116835 1.116835 22.8187875 0.299940 0.001557 1.166970 0.868587 0.867030 0.867030 ============================= 21_5x12_B HF results # Total energies # With solvated electron(s) -1596.63371462 # No solvated electrons -1596.60690487 # VEBE (eV) 0.72953 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.228372 (Ang) 5.941796 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007045 -0.000871 17.861614 17.853698 17.854569 17.854569 0.0885483 0.009004 -0.001018 21.321236 21.311214 21.312232 21.312232 0.1047717 0.011480 -0.001169 25.099134 25.086485 25.087654 25.087654 0.1239675 0.014589 -0.001321 29.130982 29.115072 29.116393 29.116393 0.1466804 0.018465 -0.001470 33.349396 33.329461 33.330931 33.330931 0.1735546 0.023264 -0.001618 37.697481 37.672599 37.674217 37.674217 0.2053525 0.029157 -0.001768 42.135924 42.104999 42.106767 42.106767 0.2429764 0.036343 -0.001926 46.636597 46.598328 46.600254 46.600254 0.2874935 0.045058 -0.002089 51.158235 51.111088 51.113177 51.113177 0.3401670 0.055607 -0.002233 55.605283 55.547443 55.549676 55.549676 0.4024910 0.068401 -0.002284 59.780841 59.710156 59.712440 59.712440 0.4762337 0.084014 -0.002095 63.356255 63.270146 63.272241 63.272241 0.5634874 0.103200 -0.001455 65.883976 65.779321 65.780776 65.780776 0.6667272 0.126859 -0.000148 66.869534 66.742527 66.742675 66.742675 0.7888823 0.155886 0.001920 65.895765 65.741799 65.739879 65.739879 0.9334181 0.190976 0.004589 62.768249 62.581862 62.577273 62.577273 1.1044352 0.232519 0.007431 57.631228 57.406140 57.398709 57.398709 1.3067854 0.280649 0.009905 50.990570 50.719826 50.709921 50.709921 1.5462093 0.335349 0.011603 43.596851 43.273105 43.261502 43.261502 1.8294995 0.396415 0.012382 36.221057 35.837024 35.824642 35.824642 2.1646930 0.463163 0.012335 29.447180 28.996352 28.984017 28.984017 2.5612993 0.533881 0.011666 23.589780 23.067565 23.055899 23.055899 3.0305702 0.605217 0.010595 18.733127 18.138505 18.127910 18.127910 3.5858190 0.671913 0.009314 14.817736 14.155137 14.145823 14.145823 4.2427983 0.727181 0.007967 11.715968 10.996754 10.988787 10.988787 5.0201466 0.763885 0.006664 9.280471 8.523250 8.516586 8.516586 5.9399176 0.776288 0.005476 7.371101 6.600290 6.594814 6.594814 7.0282051 0.761743 0.004438 5.868201 5.110897 5.106459 5.106459 8.3158848 0.721565 0.003556 4.676940 3.958931 3.955375 3.955375 9.8394875 0.660672 0.002821 3.725874 3.068023 3.065202 3.065202 11.6422385 0.586216 0.002218 2.962624 2.378627 2.376409 2.376409 13.7752822 0.505830 0.001731 2.348876 1.844777 1.843046 1.843046 16.2991337 0.426160 0.001343 1.855945 1.431129 1.429786 1.429786 19.2853954 0.352028 0.001039 1.461475 1.110486 1.109447 1.109447 22.8187875 0.286259 0.000801 1.147324 0.861865 0.861065 0.861065 ============================= 21_5x12_B MP2 results # Total energies # With solvated electron(s) -1600.83599356 # No solvated electrons -1600.80245666 # VEBE (eV) 0.91259 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.491032 (Ang) 5.551613 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008602 -0.001631 17.814502 17.804269 17.805900 17.805900 0.0885483 0.010944 -0.001975 21.258841 21.245922 21.247897 21.247897 0.1047717 0.013889 -0.002370 25.016297 25.000038 25.002408 25.002408 0.1239675 0.017581 -0.002819 29.020906 29.000506 29.003325 29.003325 0.1466804 0.022190 -0.003326 33.203311 33.177795 33.181121 33.181121 0.1735546 0.027921 -0.003894 37.504427 37.472612 37.476506 37.476506 0.2053525 0.035014 -0.004529 41.882847 41.843304 41.847833 41.847833 0.2429764 0.043765 -0.005219 46.309079 46.260095 46.265314 46.265314 0.2874935 0.054528 -0.005935 50.742288 50.681825 50.687760 50.687760 0.3401670 0.067752 -0.006591 55.090700 55.016357 55.022948 55.022948 0.4024910 0.084002 -0.007020 59.166414 59.075392 59.082412 59.082412 0.4762337 0.103983 -0.006941 62.656444 62.545520 62.552461 62.552461 0.5634874 0.128537 -0.005979 65.135078 65.000562 65.006541 65.006541 0.6667272 0.158532 -0.003770 66.131260 65.968958 65.972728 65.972728 0.7888823 0.194663 -0.000153 65.243375 65.048559 65.048712 65.048712 0.9334181 0.237206 0.004612 62.273675 62.041081 62.036469 62.036469 1.1044352 0.285956 0.009806 57.339353 57.063203 57.053397 57.053397 1.3067854 0.340419 0.014486 50.903497 50.577564 50.563078 50.563078 1.5462093 0.400090 0.017901 43.676346 43.294157 43.276256 43.276256 1.8294995 0.464523 0.019738 36.407255 35.962470 35.942732 35.942732 2.1646930 0.533031 0.020094 29.681171 29.168234 29.148140 29.148140 2.5612993 0.603987 0.019280 23.828133 23.243426 23.224146 23.224146 3.0305702 0.674027 0.017655 18.950950 18.294578 18.276923 18.276923 3.5858190 0.737725 0.015559 15.004427 14.282261 14.266702 14.266702 4.2427983 0.788077 0.013281 11.869316 11.094520 11.081239 11.081239 5.0201466 0.817859 0.011049 9.402224 8.595414 8.584365 8.584365 5.9399176 0.821587 0.009013 7.464574 6.652000 6.642987 6.642987 7.0282051 0.797287 0.007246 5.937292 5.147251 5.140005 5.140005 8.3158848 0.747262 0.005762 4.725785 3.984285 3.978523 3.978523 9.8394875 0.677449 0.004543 3.758653 3.085748 3.081204 3.081204 11.6422385 0.595740 0.003558 2.983329 2.391146 2.387588 2.387588 13.7752822 0.510068 0.002772 2.361043 1.853748 1.850975 1.850975 16.2991337 0.426960 0.002152 1.862461 1.437652 1.435500 1.435500 19.2853954 0.350873 0.001666 1.464501 1.115294 1.113628 1.113628 22.8187875 0.284188 0.001288 1.148350 0.865450 0.864162 0.864162 ============================= 21_5x12_B LDA results # Total energies # With solvated electron(s) -1593.71774059 # No solvated electrons -1593.65868648 # VEBE (eV) 1.60694 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.245525 (Ang) 5.421696 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014482 -0.005278 17.800788 17.781028 17.786306 17.786306 0.0885483 0.018186 -0.006578 21.252815 21.228051 21.234629 21.234629 0.1047717 0.022756 -0.008145 25.023519 24.992618 25.000763 25.000763 0.1239675 0.028387 -0.010010 29.048106 29.009709 29.019719 29.019719 0.1466804 0.035312 -0.012194 33.257691 33.210185 33.222379 33.222379 0.1735546 0.043826 -0.014697 37.592467 37.533944 37.548641 37.548641 0.2053525 0.054284 -0.017483 42.008726 41.936959 41.954442 41.954442 0.2429764 0.067118 -0.020448 46.473117 46.385551 46.405999 46.405999 0.2874935 0.082838 -0.023381 50.940199 50.833980 50.857361 50.857361 0.3401670 0.102024 -0.025918 55.314759 55.186817 55.212735 55.212735 0.4024910 0.125294 -0.027493 59.409452 59.256665 59.284158 59.284158 0.4762337 0.153249 -0.027325 62.918317 62.737743 62.765068 62.765068 0.5634874 0.186363 -0.024506 65.428836 65.217967 65.242473 65.242473 0.6667272 0.224797 -0.018239 66.484118 66.241082 66.259321 66.259321 0.7888823 0.268167 -0.008258 65.688208 65.411783 65.420041 65.420041 0.9334181 0.315421 0.004754 62.831948 62.521281 62.516527 62.516527 1.1044352 0.365015 0.019027 58.004495 57.658507 57.639480 57.639480 1.3067854 0.415429 0.032164 51.637349 51.254084 51.221920 51.221920 1.5462093 0.465688 0.042060 44.422480 43.998852 43.956792 43.956792 1.8294995 0.515757 0.047666 37.111015 36.642924 36.595258 36.595258 2.1646930 0.566457 0.049067 30.303685 29.786295 29.737228 29.737228 2.5612993 0.618426 0.047050 24.350002 23.778626 23.731576 23.731576 3.0305702 0.670707 0.042646 19.368916 18.740855 18.698209 18.698209 3.5858190 0.719971 0.036905 15.326072 14.643006 14.606101 14.606101 4.2427983 0.760606 0.030759 12.108490 11.378643 11.347884 11.347884 5.0201466 0.785758 0.024903 9.575445 8.814590 8.789687 8.789687 5.9399176 0.789228 0.019747 7.588074 6.818593 6.798846 6.798846 7.0282051 0.767571 0.015442 6.024890 5.272761 5.257319 5.257319 8.3158848 0.721479 0.011969 4.787991 4.078481 4.066512 4.066512 9.8394875 0.655720 0.009228 3.802939 3.156446 3.147219 3.147219 11.6422385 0.577642 0.007097 3.014931 2.444386 2.437289 2.437289 13.7752822 0.495076 0.005456 2.383693 1.894074 1.888617 1.888617 16.2991337 0.414624 0.004200 1.878838 1.468415 1.464214 1.464214 19.2853954 0.340817 0.003238 1.476499 1.138920 1.135682 1.135682 22.8187875 0.276078 0.002500 1.157271 0.883693 0.881193 0.881193 ============================= 21_5x12_B B3LYP results # Total energies # With solvated electron(s) -1605.27428603 # No solvated electrons -1605.22624083 # VEBE (eV) 1.30738 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.821361 (Ang) 5.726415 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014156 -0.005200 17.866798 17.847442 17.852642 17.852642 0.0885483 0.017846 -0.006463 21.329290 21.304981 21.311444 21.311444 0.1047717 0.022416 -0.007974 25.110515 25.080125 25.088099 25.088099 0.1239675 0.028052 -0.009752 29.145386 29.107582 29.117334 29.117334 0.1466804 0.034969 -0.011801 33.364960 33.318190 33.329991 33.329991 0.1735546 0.043412 -0.014105 37.709747 37.652230 37.666335 37.666335 0.2053525 0.053662 -0.016601 42.136789 42.066526 42.083127 42.083127 0.2429764 0.066026 -0.019161 46.613715 46.528528 46.547689 46.547689 0.2874935 0.080841 -0.021558 51.095673 50.993274 51.014832 51.014832 0.3401670 0.098466 -0.023433 55.486425 55.364526 55.387959 55.387959 0.4024910 0.119274 -0.024264 59.594361 59.450823 59.475087 59.475087 0.4762337 0.143644 -0.023372 63.104867 62.937851 62.961223 62.961223 0.5634874 0.171926 -0.020018 65.593367 65.401423 65.421441 65.421441 0.6667272 0.204362 -0.013624 66.591972 66.373986 66.387610 66.387610 0.7888823 0.240946 -0.004137 65.701863 65.456780 65.460917 65.460917 0.9334181 0.281335 0.007647 62.724790 62.451102 62.443455 62.443455 1.1044352 0.324990 0.020039 57.773564 57.468613 57.448574 57.448574 1.3067854 0.371491 0.030934 51.306702 50.966145 50.935211 50.935211 1.5462093 0.420783 0.038632 44.034396 43.652245 43.613613 43.613613 1.8294995 0.473188 0.042435 36.710885 36.280132 36.237697 36.237697 2.1646930 0.529119 0.042639 29.927605 29.441125 29.398486 29.398486 2.5612993 0.588287 0.040093 24.019865 23.471671 23.431578 23.431578 3.0305702 0.648722 0.035783 19.093857 18.480918 18.445135 18.445135 3.5858190 0.706255 0.030610 15.106456 14.430811 14.400201 14.400201 4.2427983 0.754718 0.025306 11.939652 11.210240 11.184934 11.184934 5.0201466 0.786973 0.020385 9.450355 8.683767 8.663382 8.663382 5.9399176 0.796697 0.016122 7.499051 6.718476 6.702354 6.702354 7.0282051 0.780349 0.012597 5.964590 5.196838 5.184241 5.184241 8.3158848 0.738433 0.009768 4.749810 4.021145 4.011376 4.011376 9.8394875 0.675456 0.007539 3.781075 3.113158 3.105619 3.105619 11.6422385 0.598579 0.005804 3.004390 2.411615 2.405812 2.405812 13.7752822 0.515685 0.004464 2.380372 1.869152 1.864688 1.864688 16.2991337 0.433697 0.003436 1.879622 1.449361 1.445925 1.445925 19.2853954 0.357617 0.002646 1.479252 1.124281 1.121634 1.121634 22.8187875 0.290326 0.002041 1.160686 0.872401 0.870360 0.870360 ============================= 21_5x12_B BHLYP results # Total energies # With solvated electron(s) -1604.34911393 # No solvated electrons -1604.31042354 # VEBE (eV) 1.05282 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.816257 (Ang) 5.723714 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012439 -0.004326 17.876037 17.859272 17.863598 17.863598 0.0885483 0.015728 -0.005360 21.340012 21.318924 21.324284 21.324284 0.1047717 0.019817 -0.006587 25.122956 25.096552 25.103139 25.103139 0.1239675 0.024873 -0.008018 29.160046 29.127155 29.135173 29.135173 0.1466804 0.031084 -0.009654 33.382854 33.342116 33.351770 33.351770 0.1735546 0.038659 -0.011471 37.732716 37.682586 37.694057 37.694057 0.2053525 0.047826 -0.013412 42.167797 42.106559 42.119971 42.119971 0.2429764 0.058832 -0.015367 46.656955 46.582756 46.598123 46.598123 0.2874935 0.071936 -0.017145 51.156186 51.067105 51.084250 51.084250 0.3401670 0.087422 -0.018453 55.568896 55.463021 55.481474 55.481474 0.4024910 0.105614 -0.018869 59.700829 59.576346 59.595215 59.595215 0.4762337 0.126888 -0.017852 63.231534 63.086794 63.104646 63.104646 0.5634874 0.151693 -0.014821 65.727577 65.561063 65.575884 65.575884 0.6667272 0.180492 -0.009351 66.711422 66.521579 66.530930 66.530930 0.7888823 0.213650 -0.001454 65.778391 65.563287 65.564741 65.564741 0.9334181 0.251315 0.008156 62.733271 62.490112 62.481956 62.481956 1.1044352 0.293453 0.018065 57.702407 57.427019 57.408954 57.408954 1.3067854 0.340042 0.026570 51.163362 50.849890 50.823320 50.823320 1.5462093 0.391202 0.032345 43.841883 43.483026 43.450681 43.450681 1.8294995 0.447115 0.034902 36.498139 36.085926 36.051024 36.051024 2.1646930 0.507688 0.034561 29.720092 29.246965 29.212404 29.212404 2.5612993 0.571875 0.032087 23.834548 23.294760 23.262673 23.262673 3.0305702 0.636894 0.028325 18.938734 18.330165 18.301840 18.301840 3.5858190 0.697880 0.024015 14.982601 14.308736 14.284721 14.284721 4.2427983 0.748236 0.019728 11.843801 11.115293 11.095565 11.095565 5.0201466 0.780800 0.015831 9.377191 8.612222 8.596391 8.596391 5.9399176 0.789658 0.012505 7.442962 6.665809 6.653304 6.653304 7.0282051 0.771963 0.009778 5.920818 5.158633 5.148855 5.148855 8.3158848 0.728928 0.007597 4.714935 3.993604 3.986007 3.986007 9.8394875 0.665506 0.005877 3.752913 3.093284 3.087407 3.087407 11.6422385 0.588953 0.004533 2.981593 2.397173 2.392640 2.392640 13.7752822 0.506981 0.003492 2.362029 1.858540 1.855049 1.855049 16.2991337 0.426236 0.002688 1.865010 1.441463 1.438775 1.438775 19.2853954 0.351470 0.002070 1.467728 1.118328 1.116258 1.116258 22.8187875 0.285397 0.001595 1.151670 0.867868 0.866273 0.866273 ============================= 21_5x12_C HF results # Total energies # With solvated electron(s) -1596.64223507 # No solvated electrons -1596.63933298 # VEBE (eV) 0.07897 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.578651 (Ang) 9.831395 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002728 -0.000248 17.860243 17.857267 17.857515 17.857515 0.0885483 0.003493 -0.000294 21.319571 21.315784 21.316078 21.316078 0.1047717 0.004464 -0.000345 25.097125 25.092316 25.092661 25.092661 0.1239675 0.005696 -0.000398 29.128566 29.122472 29.122870 29.122870 0.1466804 0.007253 -0.000456 33.346488 33.338779 33.339235 33.339235 0.1735546 0.009215 -0.000516 37.693950 37.684219 37.684735 37.684735 0.2053525 0.011677 -0.000583 42.131570 42.119310 42.119893 42.119893 0.2429764 0.014760 -0.000654 46.631114 46.615700 46.616354 46.616354 0.2874935 0.018613 -0.000730 51.151166 51.131823 51.132553 51.132553 0.3401670 0.023433 -0.000800 55.595964 55.571731 55.572531 55.572531 0.4024910 0.029472 -0.000841 59.768310 59.737997 59.738838 59.738838 0.4762337 0.037064 -0.000810 63.339065 63.301191 63.302001 63.302001 0.5634874 0.046633 -0.000648 65.859790 65.812509 65.813157 65.813157 0.6667272 0.058694 -0.000294 66.834454 66.775466 66.775760 66.775760 0.7888823 0.073820 0.000278 65.843710 65.770168 65.769890 65.769890 0.9334181 0.092607 0.001031 62.691388 62.599812 62.598781 62.598781 1.1044352 0.115669 0.001855 57.522516 57.408702 57.406847 57.406847 1.3067854 0.143670 0.002609 50.847341 50.706280 50.703671 50.703671 1.5462093 0.177394 0.003173 43.422210 43.247989 43.244816 43.244816 1.8294995 0.217722 0.003475 36.021721 35.807474 35.803999 35.803999 2.1646930 0.265525 0.003507 29.230445 28.968427 28.964920 28.964920 2.5612993 0.321403 0.003313 23.362568 23.044478 23.041165 23.041165 3.0305702 0.385295 0.002969 18.503307 18.120981 18.118012 18.118012 3.5858190 0.456026 0.002554 14.596048 14.142576 14.140022 14.140022 4.2427983 0.530918 0.002135 11.516913 10.988130 10.985995 10.985995 5.0201466 0.605617 0.001752 9.121374 8.517510 8.515757 8.515757 5.9399176 0.674258 0.001421 7.269332 6.596495 6.595074 6.595074 7.0282051 0.730051 0.001140 5.837227 5.108316 5.107176 5.107176 8.3158848 0.766283 0.000906 4.722476 3.957099 3.956194 3.956194 9.8394875 0.777681 0.000712 3.843679 3.066711 3.065999 3.065999 11.6422385 0.761841 0.000555 3.139040 2.377754 2.377199 2.377199 13.7752822 0.720166 0.000430 2.564043 1.844307 1.843877 1.843877 16.2991337 0.657727 0.000333 2.088403 1.431009 1.430675 1.430675 19.2853954 0.581955 0.000258 1.692329 1.110632 1.110374 1.110374 22.8187875 0.500755 0.000200 1.362738 0.862182 0.861983 0.861983 ============================= 21_5x12_C MP2 results # Total energies # With solvated electron(s) -1600.84685261 # No solvated electrons -1600.84157015 # VEBE (eV) 0.14374 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 15.966044 (Ang) 8.448863 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004014 -0.000588 17.812564 17.807962 17.808550 17.808550 0.0885483 0.005120 -0.000721 21.256479 21.250638 21.251359 21.251359 0.1047717 0.006521 -0.000876 25.013436 25.006039 25.006915 25.006915 0.1239675 0.008293 -0.001056 29.017453 29.008104 29.009160 29.009160 0.1466804 0.010532 -0.001263 33.199144 33.187349 33.188612 33.188612 0.1735546 0.013357 -0.001500 37.499373 37.484516 37.486016 37.486016 0.2053525 0.016919 -0.001766 41.876659 41.857974 41.859740 41.859740 0.2429764 0.021407 -0.002057 46.301400 46.277936 46.279993 46.279993 0.2874935 0.027060 -0.002359 50.732616 50.703197 50.705556 50.705556 0.3401670 0.034182 -0.002638 55.078344 55.041524 55.044162 55.044162 0.4024910 0.043158 -0.002832 59.150430 59.104440 59.107272 59.107272 0.4762337 0.054468 -0.002841 62.635484 62.578175 62.581016 62.581016 0.5634874 0.068691 -0.002539 65.107027 65.035797 65.038336 65.038336 0.6667272 0.086474 -0.001801 66.092598 66.004323 66.006124 66.006124 0.7888823 0.108470 -0.000571 65.188581 65.079540 65.080111 65.080111 0.9334181 0.135263 0.001071 62.195682 62.061490 62.060419 62.060419 1.1044352 0.167360 0.002902 57.232132 57.067674 57.064772 57.064772 1.3067854 0.205272 0.004618 50.765731 50.565077 50.560459 50.560459 1.5462093 0.249630 0.005942 43.512860 43.269172 43.263230 43.263230 1.8294995 0.301172 0.006713 36.226752 35.932293 35.925580 35.925580 2.1646930 0.360536 0.006902 29.492907 29.139273 29.132371 29.132371 2.5612993 0.427839 0.006594 23.640529 23.219284 23.212690 23.212690 3.0305702 0.502117 0.005940 18.772437 18.276260 18.270320 18.270320 3.5858190 0.580788 0.005110 14.844959 14.269281 14.264171 14.264171 4.2427983 0.659415 0.004247 11.741002 11.085834 11.081587 11.081587 5.0201466 0.731920 0.003448 9.318356 8.589884 8.586436 8.586436 5.9399176 0.791339 0.002756 7.437170 6.648587 6.645831 6.645831 7.0282051 0.830934 0.002179 5.973889 5.145134 5.142955 5.142955 8.3158848 0.845472 0.001708 4.826696 3.982932 3.981224 3.981224 9.8394875 0.832377 0.001330 3.915939 3.084891 3.083562 3.083562 11.6422385 0.792486 0.001030 3.182140 2.390685 2.389655 2.389655 13.7752822 0.730077 0.000797 2.582916 1.853636 1.852839 1.852839 16.2991337 0.652001 0.000616 2.089221 1.437836 1.437220 1.437220 19.2853954 0.566130 0.000476 1.681345 1.115692 1.115215 1.115215 22.8187875 0.479725 0.000369 1.345327 0.865971 0.865602 0.865602 ============================= 21_5x12_C LDA results # Total energies # With solvated electron(s) -1593.73823958 # No solvated electrons -1593.71020834 # VEBE (eV) 0.76277 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.884766 (Ang) 7.876676 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011201 -0.004762 17.800435 17.784472 17.789234 17.789234 0.0885483 0.013974 -0.005999 21.252465 21.232492 21.238491 21.238491 0.1047717 0.017377 -0.007514 25.023212 24.998321 25.005835 25.005835 0.1239675 0.021561 -0.009342 29.047894 29.016991 29.026333 29.026333 0.1466804 0.026731 -0.011510 33.257647 33.219406 33.230916 33.230916 0.1735546 0.033158 -0.014018 37.592676 37.545500 37.559518 37.559518 0.2053525 0.041205 -0.016822 42.009291 41.951264 41.968086 41.968086 0.2429764 0.051331 -0.019813 46.474156 46.403012 46.422825 46.422825 0.2874935 0.064100 -0.022776 50.941851 50.854975 50.877751 50.877751 0.3401670 0.080149 -0.025367 55.317179 55.211663 55.237030 55.237030 0.4024910 0.100133 -0.027079 59.412775 59.285563 59.312642 59.312642 0.4762337 0.124619 -0.027256 62.922483 62.770608 62.797864 62.797864 0.5634874 0.153944 -0.025171 65.433115 65.254000 65.279171 65.279171 0.6667272 0.188056 -0.020213 66.486223 66.277954 66.298167 66.298167 0.7888823 0.226373 -0.012163 65.683320 65.444784 65.456947 65.456947 0.9334181 0.267769 -0.001488 62.812889 62.543632 62.545120 62.545120 1.1044352 0.310798 0.010538 57.964444 57.664184 57.653646 57.653646 1.3067854 0.354110 0.022055 51.573970 51.241915 51.219860 51.219860 1.5462093 0.396866 0.031214 44.339477 43.973825 43.942611 43.942611 1.8294995 0.439074 0.036828 37.015383 36.613137 36.576309 36.576309 2.1646930 0.481655 0.038651 30.201757 29.758753 29.720102 29.720102 2.5612993 0.525923 0.037195 24.245859 23.757131 23.719936 23.719936 3.0305702 0.572733 0.033388 19.265611 18.726266 18.692878 18.692878 3.5858190 0.621892 0.028282 15.228104 14.634494 14.606212 14.606212 4.2427983 0.671810 0.022836 12.023742 11.374768 11.351932 11.351932 5.0201466 0.719285 0.017751 9.515388 8.813854 8.796103 8.796103 5.9399176 0.759378 0.013413 7.565635 6.819671 6.806258 6.806258 7.0282051 0.785629 0.009942 6.050332 5.274645 5.264703 5.264703 8.3158848 0.791346 0.007288 4.864619 4.080561 4.073273 4.073273 9.8394875 0.772035 0.005322 3.925186 3.158473 3.153151 3.153151 11.6422385 0.727559 0.003896 3.169993 2.446330 2.442434 2.442434 13.7752822 0.662458 0.002871 2.555559 1.895972 1.893101 1.893101 16.2991337 0.584300 0.002137 2.052438 1.470275 1.468139 1.468139 19.2853954 0.501246 0.001607 1.640347 1.140708 1.139101 1.139101 22.8187875 0.420142 0.001219 1.304277 0.885353 0.884134 0.884134 ============================= 21_5x12_D HF results # Total energies # With solvated electron(s) -1596.61753049 # No solvated electrons -1596.61390364 # VEBE (eV) 0.09869 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.830199 (Ang) 9.964508 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002828 -0.000280 17.856380 17.853272 17.853552 17.853552 0.0885483 0.003616 -0.000334 21.314545 21.310595 21.310929 21.310929 0.1047717 0.004618 -0.000391 25.090590 25.085581 25.085972 25.085972 0.1239675 0.005887 -0.000454 29.120086 29.113745 29.114199 29.114199 0.1466804 0.007491 -0.000521 33.335524 33.327512 33.328033 33.328033 0.1735546 0.009510 -0.000593 37.679855 37.669752 37.670345 37.670345 0.2053525 0.012046 -0.000672 42.113589 42.100871 42.101543 42.101543 0.2429764 0.015226 -0.000755 46.608393 46.592412 46.593167 46.593167 0.2874935 0.019205 -0.000842 51.122772 51.102725 51.103567 51.103567 0.3401670 0.024188 -0.000921 55.560931 55.535822 55.536743 55.536743 0.4024910 0.030433 -0.000966 59.725755 59.694356 59.695322 59.695322 0.4762337 0.038280 -0.000931 63.288509 63.249298 63.250229 63.250229 0.5634874 0.048158 -0.000751 65.801921 65.753012 65.753763 65.753763 0.6667272 0.060576 -0.000361 66.772451 66.711514 66.711875 66.711875 0.7888823 0.076099 0.000265 65.784643 65.708809 65.708544 65.708544 0.9334181 0.095304 0.001085 62.646004 62.551785 62.550700 62.550700 1.1044352 0.118763 0.001981 57.501471 57.384689 57.382708 57.382708 1.3067854 0.147084 0.002799 50.855068 50.710783 50.707984 50.707984 1.5462093 0.180968 0.003408 43.453698 43.276138 43.272730 43.272730 1.8294995 0.221232 0.003741 36.065638 35.848147 35.844406 35.844406 2.1646930 0.268728 0.003795 29.275412 29.010479 29.006684 29.006684 2.5612993 0.324115 0.003621 23.401332 23.080838 23.077217 23.077217 3.0305702 0.387457 0.003289 18.533190 18.149022 18.145733 18.145733 3.5858190 0.457741 0.002873 14.617393 14.162525 14.159652 14.159652 4.2427983 0.532453 0.002434 11.531482 11.001463 10.999029 10.999029 5.0201466 0.607369 0.002017 9.131367 8.526015 8.523997 8.523997 5.9399176 0.676701 0.001645 7.276868 6.601812 6.600167 6.600167 7.0282051 0.733684 0.001324 5.844058 5.111698 5.110374 5.110374 8.3158848 0.771587 0.001054 4.729869 3.959336 3.958282 3.958282 9.8394875 0.785060 0.000830 3.852460 3.068229 3.067400 3.067400 11.6422385 0.771521 0.000645 3.149661 2.378786 2.378141 2.378141 13.7752822 0.732054 0.000497 2.576563 1.845007 1.844510 1.844510 16.2991337 0.671335 0.000381 2.102446 1.431492 1.431111 1.431111 19.2853954 0.596477 0.000291 1.707166 1.110980 1.110689 1.110689 22.8187875 0.515273 0.000223 1.377497 0.862447 0.862224 0.862224 ============================= 21_5x12_D MP2 results # Total energies # With solvated electron(s) -1600.80841291 # No solvated electrons -1600.80170443 # VEBE (eV) 0.18255 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.624279 (Ang) 8.797186 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004143 -0.000688 17.809039 17.804208 17.804896 17.804896 0.0885483 0.005273 -0.000846 21.251897 21.245778 21.246624 21.246624 0.1047717 0.006702 -0.001032 25.007482 24.999748 25.000780 25.000780 0.1239675 0.008507 -0.001250 29.009725 28.999968 29.001218 29.001218 0.1466804 0.010787 -0.001502 33.189142 33.176853 33.178355 33.178355 0.1735546 0.013669 -0.001791 37.486485 37.471025 37.472816 37.472816 0.2053525 0.017308 -0.002117 41.860149 41.840724 41.842841 41.842841 0.2429764 0.021909 -0.002474 46.280405 46.256022 46.258496 46.258496 0.2874935 0.027727 -0.002841 50.706144 50.675576 50.678417 50.678417 0.3401670 0.035084 -0.003181 55.045296 55.007031 55.010212 55.010212 0.4024910 0.044385 -0.003418 59.109696 59.061893 59.065311 59.065311 0.4762337 0.056121 -0.003442 62.586258 62.526695 62.530137 62.530137 0.5634874 0.070873 -0.003105 65.049594 64.975616 64.978721 64.978721 0.6667272 0.089272 -0.002271 66.029754 65.938211 65.940482 65.940482 0.7888823 0.111931 -0.000880 65.127182 65.014371 65.015251 65.015251 0.9334181 0.139365 0.000979 62.146595 62.008209 62.007230 62.007230 1.1044352 0.171974 0.003048 57.206513 57.037587 57.034539 57.034539 1.3067854 0.210138 0.004982 50.768683 50.563527 50.558545 50.558545 1.5462093 0.254343 0.006474 43.539861 43.291992 43.285518 43.285518 1.8294995 0.305256 0.007355 36.266544 35.968643 35.961288 35.961288 2.1646930 0.363606 0.007609 29.533853 29.177856 29.170247 29.170247 2.5612993 0.429817 0.007335 23.675145 23.252663 23.245328 23.245328 3.0305702 0.503405 0.006686 18.798223 18.301504 18.294818 18.294818 3.5858190 0.582367 0.005825 14.863028 14.286486 14.280661 14.280661 4.2427983 0.662797 0.004895 11.754398 11.096496 11.091601 11.091601 5.0201466 0.738955 0.004003 9.330823 8.595872 8.591868 8.591868 5.9399176 0.803869 0.003212 7.452278 6.651621 6.648409 6.648409 7.0282051 0.850391 0.002543 5.994362 5.146514 5.143971 5.143971 8.3158848 0.872497 0.001994 4.853963 3.983460 3.981466 3.981466 9.8394875 0.866582 0.001550 3.950006 3.084975 3.083425 3.083425 11.6422385 0.832453 0.001196 3.221777 2.390520 2.389324 2.389324 13.7752822 0.773609 0.000916 2.626028 1.853335 1.852419 1.852419 16.2991337 0.696548 0.000699 2.133326 1.437477 1.436778 1.436778 19.2853954 0.609273 0.000533 1.724071 1.115331 1.114798 1.114798 22.8187875 0.519568 0.000407 1.384803 0.865642 0.865234 0.865234 ============================= 21_5x12_D LDA results # Total energies # With solvated electron(s) -1593.68671633 # No solvated electrons -1593.64727384 # VEBE (eV) 1.07328 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.992698 (Ang) 7.404614 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012507 -0.005273 17.798084 17.780304 17.785577 17.785577 0.0885483 0.015602 -0.006629 21.249301 21.227070 21.233699 21.233699 0.1047717 0.019398 -0.008283 25.018958 24.991277 24.999560 24.999560 0.1239675 0.024057 -0.010275 29.042192 29.007860 29.018135 29.018135 0.1466804 0.029797 -0.012629 33.250045 33.207619 33.220248 33.220248 0.1735546 0.036905 -0.015346 37.582614 37.530363 37.545709 37.545709 0.2053525 0.045759 -0.018377 41.996086 41.931950 41.950327 41.950327 0.2429764 0.056832 -0.021602 46.456982 46.378548 46.400150 46.400150 0.2874935 0.070700 -0.024788 50.919715 50.824227 50.849015 50.849015 0.3401670 0.088003 -0.027553 55.288902 55.173346 55.200899 55.200899 0.4024910 0.109386 -0.029340 59.377046 59.238320 59.267660 59.267660 0.4762337 0.135385 -0.029420 62.878159 62.713354 62.742774 62.742774 0.5634874 0.166273 -0.026982 65.380072 65.186817 65.213799 65.213799 0.6667272 0.201887 -0.021345 66.426991 66.203759 66.225104 66.225104 0.7888823 0.241488 -0.012269 65.624983 65.371226 65.383495 65.383495 0.9334181 0.283747 -0.000296 62.767236 62.483193 62.483489 62.483489 1.1044352 0.327010 0.013120 57.943868 57.629978 57.616858 57.616858 1.3067854 0.369746 0.025875 51.584216 51.240345 51.214470 51.214470 1.5462093 0.410979 0.035904 44.375473 44.000398 43.964494 43.964494 1.8294995 0.450720 0.041923 37.064407 36.655610 36.613687 36.613687 2.1646930 0.490204 0.043719 30.250593 29.804108 29.760389 29.760389 2.5612993 0.531317 0.041916 24.285890 23.796489 23.754573 23.754573 3.0305702 0.575393 0.037567 19.293627 18.755801 18.718234 18.718234 3.5858190 0.622334 0.031835 15.244487 14.653988 14.622153 14.622153 4.2427983 0.670127 0.025761 12.030236 11.385870 11.360109 11.360109 5.0201466 0.714718 0.020101 9.513492 8.818874 8.798773 8.798773 5.9399176 0.750276 0.015269 7.555868 6.820861 6.805593 6.805593 7.0282051 0.769945 0.011391 6.032336 5.273782 5.262391 5.262391 8.3158848 0.767500 0.008408 4.837872 4.078780 4.070372 4.070372 9.8394875 0.739724 0.006175 3.889903 3.156354 3.150180 3.150180 11.6422385 0.688093 0.004530 3.127684 2.444121 2.439591 2.439591 13.7752822 0.618447 0.003331 2.508908 1.893791 1.890461 1.890461 16.2991337 0.538891 0.002460 2.004641 1.468210 1.465750 1.465750 19.2853954 0.457334 0.001828 1.594336 1.138830 1.137001 1.137001 22.8187875 0.379854 0.001369 1.262195 0.883709 0.882341 0.882341 ============================= 21_5x12_D B3LYP results # Total energies # With solvated electron(s) -1605.25381612 # No solvated electrons -1605.22566478 # VEBE (eV) 0.76604 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 15.755651 (Ang) 8.337528 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011930 -0.005113 17.863513 17.846470 17.851583 17.851583 0.0885483 0.014960 -0.006408 21.325061 21.303693 21.310101 21.310101 0.1047717 0.018693 -0.007975 25.105075 25.078407 25.086382 25.086382 0.1239675 0.023283 -0.009838 29.138398 29.105277 29.115115 29.115115 0.1466804 0.028916 -0.012007 33.356002 33.315079 33.327086 33.327086 0.1735546 0.035825 -0.014458 37.698298 37.648015 37.662473 37.662473 0.2053525 0.044286 -0.017117 42.122207 42.060804 42.077921 42.077921 0.2429764 0.054620 -0.019839 46.595223 46.520764 46.540603 46.540603 0.2874935 0.067187 -0.022376 51.072337 50.982774 51.005150 51.005150 0.3401670 0.082354 -0.024356 55.457134 55.350424 55.374780 55.374780 0.4024910 0.100458 -0.025274 59.557844 59.432112 59.457386 59.457386 0.4762337 0.121741 -0.024521 63.059813 62.913551 62.938072 62.938072 0.5634874 0.146293 -0.021477 65.538788 65.371018 65.392495 65.392495 0.6667272 0.173988 -0.015701 66.527906 66.338217 66.353918 66.353918 0.7888823 0.204437 -0.007190 65.630228 65.418601 65.425791 65.425791 0.9334181 0.237045 0.003395 62.649650 62.416000 62.412605 62.412605 1.1044352 0.271213 0.014685 57.699739 57.443211 57.428526 57.428526 1.3067854 0.306622 0.024905 51.236805 50.955088 50.930183 50.930183 1.5462093 0.343396 0.032456 43.966493 43.655553 43.623097 43.623097 1.8294995 0.382140 0.036472 36.639146 36.293478 36.257006 36.257006 2.1646930 0.423926 0.036986 29.845554 29.458614 29.421628 29.421628 2.5612993 0.469887 0.034686 23.923749 23.488548 23.453862 23.453862 3.0305702 0.520484 0.030543 18.984536 18.494595 18.464052 18.464052 3.5858190 0.574969 0.025534 14.989994 14.440559 14.415025 14.415025 4.2427983 0.631111 0.020473 11.827096 11.216458 11.195985 11.195985 5.0201466 0.685122 0.015903 9.356542 8.687323 8.671420 8.671420 5.9399176 0.731790 0.012087 7.439979 6.720277 6.708190 6.708190 7.0282051 0.764787 0.009066 5.953320 5.197599 5.188533 5.188533 8.3158848 0.777609 0.006754 4.792189 4.021333 4.014580 4.014580 9.8394875 0.765515 0.005018 3.873557 3.113061 3.108043 3.108043 11.6422385 0.727636 0.003729 3.135333 2.411426 2.407697 2.407697 13.7752822 0.667722 0.002778 2.533953 1.869009 1.866231 1.866231 16.2991337 0.592921 0.002078 2.040186 1.449343 1.447265 1.447265 19.2853954 0.511471 0.001563 1.634312 1.124404 1.122841 1.122841 22.8187875 0.430606 0.001183 1.302060 0.872637 0.871454 0.871454 ============================= 21_5x12_D BHLYP results # Total energies # With solvated electron(s) -1604.32595921 # No solvated electrons -1604.31075961 # VEBE (eV) 0.41360 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.033568 (Ang) 9.542949 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008893 -0.003794 17.871538 17.858851 17.862645 17.862645 0.0885483 0.011185 -0.004746 21.334253 21.318322 21.323068 21.323068 0.1047717 0.014016 -0.005894 25.115591 25.095681 25.101575 25.101575 0.1239675 0.017508 -0.007251 29.150643 29.125884 29.133135 29.133135 0.1466804 0.021797 -0.008821 33.370873 33.340255 33.349076 33.349076 0.1735546 0.027052 -0.010580 37.717491 37.679859 37.690439 37.690439 0.2053525 0.033467 -0.012469 42.148514 42.102578 42.115047 42.115047 0.2429764 0.041265 -0.014371 46.632629 46.576993 46.591364 46.591364 0.2874935 0.050689 -0.016101 51.125643 51.058853 51.074954 51.074954 0.3401670 0.061989 -0.017382 55.530755 55.451384 55.468766 55.468766 0.4024910 0.075412 -0.017848 59.653526 59.560266 59.578114 59.578114 0.4762337 0.091171 -0.017065 63.173454 63.065218 63.082283 63.082283 0.5634874 0.109433 -0.014608 65.657412 65.533371 65.547979 65.547979 0.6667272 0.130301 -0.010196 66.628868 66.488371 66.498567 66.498567 0.7888823 0.153787 -0.003876 65.684972 65.527309 65.531185 65.531185 0.9334181 0.179839 0.003830 62.632577 62.456568 62.452738 62.452738 1.1044352 0.208432 0.011912 57.598749 57.402229 57.390317 57.390317 1.3067854 0.239729 0.019103 51.058941 50.838315 50.819212 50.819212 1.5462093 0.274163 0.024286 43.734635 43.484758 43.460472 43.460472 1.8294995 0.312443 0.026882 36.382527 36.096966 36.070084 36.070084 2.1646930 0.355501 0.026953 29.590414 29.261866 29.234913 29.234913 2.5612993 0.404214 0.025026 23.688353 23.309165 23.284139 23.284139 3.0305702 0.458878 0.021834 18.778795 18.341751 18.319917 18.319917 3.5858190 0.518765 0.018103 14.817552 14.316890 14.298787 14.298787 4.2427983 0.581855 0.014423 11.687840 11.120408 11.105985 11.105985 5.0201466 0.644768 0.011166 9.248696 8.615093 8.603927 8.603927 5.9399176 0.702890 0.008491 7.361637 6.667238 6.658747 6.658747 7.0282051 0.750474 0.006395 5.903313 5.159234 5.152839 5.152839 8.3158848 0.781046 0.004797 4.770012 3.993764 3.988967 3.988967 9.8394875 0.788674 0.003593 3.878315 3.093234 3.089640 3.089640 11.6422385 0.770003 0.002692 3.164386 2.397075 2.394383 2.394383 13.7752822 0.725829 0.002019 2.582325 1.858516 1.856496 1.856496 16.2991337 0.661124 0.001520 2.101182 1.441579 1.440058 1.440058 19.2853954 0.583469 0.001150 1.700910 1.118591 1.117441 1.117441 22.8187875 0.500897 0.000875 1.368262 0.868239 0.867365 0.867365 ============================= 24_4x6_6x8_B HF results # Total energies # With solvated electron(s) -1824.71554371 # No solvated electrons -1824.71389192 # VEBE (eV) 0.04495 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.183917 (Ang) 2.743210 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.018980 -0.005325 20.424428 20.400123 20.405448 20.405448 0.0885483 0.024129 -0.006590 24.381325 24.350606 24.357196 24.357196 0.1047717 0.030576 -0.008085 28.702745 28.664084 28.672169 28.672169 0.1239675 0.038595 -0.009822 33.315348 33.266931 33.276753 33.276753 0.1466804 0.048494 -0.011796 38.142322 38.082032 38.093828 38.093828 0.1735546 0.060613 -0.013974 43.118866 43.044279 43.058253 43.058253 0.2053525 0.075322 -0.016282 48.200301 48.108697 48.124979 48.124979 0.2429764 0.093032 -0.018584 53.354756 53.243140 53.261724 53.261724 0.2874935 0.114216 -0.020653 58.535379 58.400510 58.421163 58.421163 0.3401670 0.139453 -0.022160 63.633306 63.471693 63.493853 63.493853 0.4024910 0.169497 -0.022641 68.423874 68.231736 68.254377 68.254377 0.4762337 0.205329 -0.021545 72.531785 72.304911 72.326456 72.326456 0.5634874 0.248145 -0.018312 75.445597 75.179140 75.197452 75.197452 0.6667272 0.299110 -0.012585 76.599587 76.287892 76.300477 76.300477 0.7888823 0.358827 -0.004438 75.515305 75.152040 75.156478 75.156478 0.9334181 0.426538 0.005422 71.967689 71.546573 71.541151 71.541151 1.1044352 0.499394 0.015652 66.117981 65.634239 65.618587 65.618587 1.3067854 0.572250 0.024587 58.540309 57.992646 57.968059 57.968059 1.5462093 0.638455 0.030893 50.087820 49.480258 49.449365 49.449365 1.8294995 0.691544 0.034137 41.636697 40.979290 40.945153 40.945153 2.1646930 0.727105 0.034704 33.850974 33.158573 33.123869 33.123869 2.5612993 0.744032 0.033233 27.090759 26.379960 26.346727 26.346727 3.0305702 0.744448 0.030281 21.458203 20.744036 20.713755 20.713755 3.5858190 0.732022 0.026379 16.895011 16.189368 16.162989 16.162989 4.2427983 0.709655 0.022097 13.265693 12.578135 12.556038 12.556038 5.0201466 0.678406 0.017940 10.410451 9.749984 9.732045 9.732045 5.9399176 0.638160 0.014237 8.174990 7.551067 7.536829 7.536829 7.0282051 0.589035 0.011130 6.425468 5.847563 5.836433 5.836433 8.3158848 0.532351 0.008623 5.053447 4.529719 4.521096 4.521096 9.8394875 0.470687 0.006650 3.974540 3.510503 3.503853 3.503853 11.6422385 0.407297 0.005126 3.124202 2.722031 2.716905 2.716905 13.7752822 0.345393 0.003966 2.453146 2.111719 2.107754 2.107754 16.2991337 0.287618 0.003086 1.923492 1.638961 1.635874 1.635874 19.2853954 0.235775 0.002416 1.505826 1.272466 1.270050 1.270050 22.8187875 0.190781 0.001899 1.177039 0.988157 0.986258 0.986258 ============================= 24_4x6_6x8_B LDA results # Total energies # With solvated electron(s) -1821.41690114 # No solvated electrons -1821.36426485 # VEBE (eV) 1.43231 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.813303 (Ang) 5.192974 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.019569 -0.007922 20.346459 20.318968 20.326890 20.326890 0.0885483 0.024597 -0.009916 24.292439 24.257926 24.267842 24.267842 0.1047717 0.030804 -0.012333 28.602856 28.559719 28.572052 28.572052 0.1239675 0.038445 -0.015222 33.203721 33.150054 33.165276 33.165276 0.1466804 0.047825 -0.018611 38.016384 37.949948 37.968559 37.968559 0.1735546 0.059315 -0.022496 42.972585 42.890774 42.913270 42.913270 0.2053525 0.073364 -0.026802 48.022488 47.922322 47.949124 47.949124 0.2429764 0.090506 -0.031350 53.128125 53.006269 53.037619 53.037619 0.2874935 0.111371 -0.035806 58.237760 58.090583 58.126389 58.126389 0.3401670 0.136682 -0.039619 63.242831 63.066530 63.106149 63.106149 0.4024910 0.167222 -0.041989 67.929541 67.720330 67.762319 67.762319 0.4762337 0.203769 -0.041876 71.948515 71.702870 71.744746 71.744746 0.5634874 0.246950 -0.038145 74.828382 74.543287 74.581432 74.581432 0.6667272 0.296992 -0.029865 76.046511 75.719654 75.749519 75.749519 0.7888823 0.353365 -0.016769 75.149052 74.778918 74.795687 74.795687 0.9334181 0.414442 0.000291 71.894903 71.480752 71.480461 71.480461 1.1044352 0.477364 0.019150 66.383931 65.925717 65.906567 65.906567 1.3067854 0.538294 0.036715 59.107819 58.606240 58.569525 58.569525 1.5462093 0.593359 0.050109 50.856143 50.312893 50.262784 50.262784 1.8294995 0.640234 0.057886 42.486179 41.903831 41.845945 41.845945 2.1646930 0.679367 0.060277 34.684278 34.065188 34.004911 34.004911 2.5612993 0.713609 0.058400 27.851853 27.196644 27.138244 27.138244 3.0305702 0.746294 0.053499 22.129416 21.436621 21.383122 21.383122 3.5858190 0.778538 0.046726 17.483105 16.751293 16.704567 16.704567 4.2427983 0.807243 0.039158 13.787263 13.019178 12.980020 12.980020 5.0201466 0.825544 0.031699 10.881582 10.087737 10.056038 10.056038 5.9399176 0.825716 0.024969 8.606066 7.805319 7.780350 7.780350 7.0282051 0.802562 0.019285 6.820255 6.036978 6.017693 6.017693 8.3158848 0.755471 0.014716 5.410992 4.670238 4.655522 4.655522 9.8394875 0.688430 0.011174 4.292165 3.614909 3.603735 3.603735 11.6422385 0.608423 0.008496 3.400030 2.800102 2.791606 2.791606 13.7752822 0.523222 0.006498 2.687357 2.170633 2.164134 2.164134 16.2991337 0.439585 0.005009 2.118403 1.683827 1.678818 1.678818 19.2853954 0.362318 0.003888 1.665316 1.306886 1.302998 1.302998 22.8187875 0.294134 0.003031 1.305797 1.014694 1.011663 1.011663 ============================= 24_4x6_6x8_B B3LYP results # Total energies # With solvated electron(s) -1834.60614762 # No solvated electrons -1834.57043699 # VEBE (eV) 0.97174 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.192325 (Ang) 5.922721 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.020753 -0.009104 20.424093 20.394236 20.403340 20.403340 0.0885483 0.026128 -0.011391 24.382547 24.345028 24.356419 24.356419 0.1047717 0.032769 -0.014151 28.705606 28.658686 28.672837 28.672837 0.1239675 0.040930 -0.017429 33.318962 33.260603 33.278032 33.278032 0.1466804 0.050907 -0.021236 38.143920 38.071777 38.093013 38.093013 0.1735546 0.063033 -0.025533 43.112602 43.024036 43.049569 43.049569 0.2053525 0.077680 -0.030196 48.176044 48.068168 48.098364 48.098364 0.2429764 0.095254 -0.034970 53.297402 53.167178 53.202148 53.202148 0.2874935 0.116182 -0.039431 58.425582 58.269969 58.309400 58.309400 0.3401670 0.140909 -0.042933 63.450769 63.266927 63.309860 63.309860 0.4024910 0.169871 -0.044600 68.154124 67.939653 67.984253 67.984253 0.4762337 0.203468 -0.043375 72.176110 71.929267 71.972642 71.972642 0.5634874 0.242013 -0.038194 75.031208 74.751001 74.789195 74.789195 0.6667272 0.285614 -0.028316 76.183819 75.869889 75.898205 75.898205 0.7888823 0.333979 -0.013757 75.176539 74.828803 74.842560 74.842560 0.9334181 0.386196 0.004327 71.780744 71.398875 71.394548 71.394548 1.1044352 0.440587 0.023552 66.123715 65.706680 65.683128 65.683128 1.3067854 0.494763 0.040798 58.728688 58.274723 58.233925 58.233925 1.5462093 0.546106 0.053321 50.406742 49.913957 49.860636 49.860636 1.8294995 0.592778 0.059877 42.019070 41.486169 41.426292 41.426292 2.1646930 0.634739 0.060889 34.241413 33.667563 33.606674 33.606674 2.5612993 0.673878 0.057682 27.458889 26.842693 26.785011 26.785011 3.0305702 0.712880 0.051700 21.797625 21.136445 21.084745 21.084745 3.5858190 0.752954 0.044233 17.214414 16.505693 16.461460 16.461460 4.2427983 0.791610 0.036384 13.578841 12.823615 12.787231 12.787231 5.0201466 0.822437 0.028988 10.728604 9.935155 9.906167 9.906167 5.9399176 0.837376 0.022547 8.502811 7.687981 7.665434 7.665434 7.0282051 0.829921 0.017252 6.760239 5.947570 5.930318 5.930318 8.3158848 0.797490 0.013078 5.386832 4.602421 4.589343 4.589343 9.8394875 0.742097 0.009884 4.295705 3.563493 3.553609 3.553609 11.6422385 0.669380 0.007489 3.422903 2.761013 2.753524 2.753524 13.7752822 0.586732 0.005712 2.721800 2.140780 2.135068 2.135068 16.2991337 0.501448 0.004393 2.157974 1.660920 1.656527 1.656527 19.2853954 0.419442 0.003403 1.705278 1.289239 1.285836 1.285836 22.8187875 0.344700 0.002649 1.343112 1.001061 0.998412 0.998412 ============================= 24_4x6_6x8_B BHLYP results # Total energies # With solvated electron(s) -1833.54713611 # No solvated electrons -1833.52293849 # VEBE (eV) 0.65845 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.962717 (Ang) 5.272041 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.021240 -0.009209 20.436979 20.406530 20.415739 20.415739 0.0885483 0.026812 -0.011505 24.397748 24.359431 24.370936 24.370936 0.1047717 0.033711 -0.014266 28.723537 28.675560 28.689826 28.689826 0.1239675 0.042202 -0.017527 33.340371 33.280642 33.298169 33.298169 0.1466804 0.052574 -0.021291 38.170166 38.096301 38.117592 38.117592 0.1735546 0.065144 -0.025501 43.146015 43.055370 43.080871 43.080871 0.2053525 0.080245 -0.030013 48.220257 48.109999 48.140012 48.140012 0.2429764 0.098219 -0.034553 53.357461 53.224689 53.259242 53.259242 0.2874935 0.119414 -0.038672 58.507506 58.349420 58.388092 58.388092 0.3401670 0.144190 -0.041716 63.560166 63.374260 63.415976 63.415976 0.4024910 0.172927 -0.042817 68.293567 68.077823 68.120640 68.120640 0.4762337 0.206049 -0.040962 72.341504 72.094493 72.135455 72.135455 0.5634874 0.244014 -0.035182 75.208345 74.929149 74.964331 74.964331 0.6667272 0.287226 -0.024873 76.347493 76.035394 76.060267 76.060267 0.7888823 0.335783 -0.010216 75.294842 74.948843 74.959059 74.959059 0.9334181 0.389134 0.007502 71.825115 71.443483 71.435981 71.435981 1.1044352 0.445746 0.025872 66.080701 65.660827 65.634955 65.634955 1.3067854 0.503009 0.041882 58.605941 58.144814 58.102932 58.102932 1.5462093 0.557679 0.053015 50.228810 49.724146 49.671131 49.671131 1.8294995 0.606882 0.058263 41.816350 41.267731 41.209468 41.209468 2.1646930 0.649248 0.058226 34.039597 33.448575 33.390349 33.390349 2.5612993 0.685387 0.054327 27.273630 26.642570 26.588243 26.588243 3.0305702 0.717275 0.048041 21.634607 20.965373 20.917332 20.917332 3.5858190 0.746362 0.040634 17.072402 16.366674 16.326040 16.326040 4.2427983 0.771394 0.033130 13.453291 12.715027 12.681897 12.681897 5.0201466 0.787923 0.026246 10.614573 9.852896 9.826650 9.826650 5.9399176 0.790094 0.020370 8.396769 7.627045 7.606675 7.606675 7.0282051 0.773290 0.015603 6.660759 5.903072 5.887469 5.887469 8.3158848 0.736037 0.011868 5.294305 4.570135 4.558267 4.558267 9.8394875 0.680426 0.009009 4.211453 3.540036 3.531027 3.531027 11.6422385 0.611268 0.006856 3.348241 2.743828 2.736972 2.736972 13.7752822 0.534650 0.005248 2.657430 2.128028 2.122780 2.122780 16.2991337 0.456546 0.004047 2.103826 1.651327 1.647280 1.647280 19.2853954 0.381846 0.003142 1.660646 1.281942 1.278800 1.278800 22.8187875 0.313892 0.002450 1.306907 0.995465 0.993015 0.993015 ============================= 24_5x12_6x2_B HF results # Total energies # With solvated electron(s) -1824.76335780 # No solvated electrons -1824.75099009 # VEBE (eV) 0.33654 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.216304 (Ang) 2.760348 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.019731 -0.005028 20.466858 20.442099 20.447127 20.447127 0.0885483 0.025115 -0.006189 24.434946 24.403642 24.409831 24.409831 0.1047717 0.031859 -0.007550 28.769928 28.730519 28.738069 28.738069 0.1239675 0.040249 -0.009115 33.398535 33.349171 33.358286 33.358286 0.1466804 0.050594 -0.010878 38.243704 38.182232 38.193110 38.193110 0.1735546 0.063228 -0.012806 43.239824 43.163790 43.176596 43.176596 0.2053525 0.078504 -0.014832 48.340551 48.247215 48.262047 48.262047 0.2429764 0.096798 -0.016834 53.511120 53.397488 53.414322 53.414322 0.2874935 0.118535 -0.018612 58.700196 58.563049 58.581661 58.581661 0.3401670 0.144240 -0.019858 63.792697 63.628599 63.648457 63.648457 0.4024910 0.174615 -0.020144 68.556624 68.361865 68.382009 68.382009 0.4762337 0.210621 -0.018937 72.610463 72.380905 72.399842 72.399842 0.5634874 0.253454 -0.015706 75.442122 75.172962 75.188668 75.188668 0.6667272 0.304320 -0.010114 76.496220 76.181786 76.191900 76.191900 0.7888823 0.363875 -0.002266 75.317901 74.951760 74.954026 74.954026 0.9334181 0.431467 0.007131 71.712440 71.288104 71.280973 71.280973 1.1044352 0.504445 0.016812 65.861296 65.373663 65.356851 65.356851 1.3067854 0.577960 0.025258 58.332723 57.780021 57.754763 57.754763 1.5462093 0.645616 0.031238 49.951032 49.336654 49.305416 49.305416 1.8294995 0.701002 0.034304 41.562237 40.895539 40.861235 40.861235 2.1646930 0.739438 0.034790 33.816452 33.111804 33.077014 33.077014 2.5612993 0.758899 0.033325 27.075713 26.350139 26.316814 26.316814 3.0305702 0.759853 0.030464 21.449579 20.720190 20.689726 20.689726 3.5858190 0.744411 0.026697 16.885392 16.167678 16.140981 16.140981 4.2427983 0.715104 0.022535 13.250683 12.558114 12.535579 12.535579 5.0201466 0.673983 0.018442 10.387588 9.732046 9.713605 9.713605 5.9399176 0.622680 0.014749 8.143515 7.535584 7.520835 7.520835 7.0282051 0.563150 0.011617 6.386184 5.834652 5.823034 5.823034 8.3158848 0.498250 0.009067 5.008434 4.519251 4.510184 4.510184 9.8394875 0.431543 0.007041 3.926682 3.502180 3.495139 3.495139 11.6422385 0.366538 0.005460 3.076557 2.715479 2.710019 2.710019 13.7752822 0.305987 0.004241 2.408310 2.106564 2.102323 2.102323 16.2991337 0.251634 0.003304 1.883213 1.634883 1.631579 1.631579 19.2853954 0.204310 0.002582 1.470949 1.269220 1.266639 1.266639 22.8187875 0.164142 0.002021 1.147684 0.985564 0.983542 0.983542 ============================= 24_5x12_6x2_B MP2 results # Total energies # With solvated electron(s) -1829.49083009 # No solvated electrons -1829.46207472 # VEBE (eV) 0.78247 # Umax (Bohr) 5.726950 (Ang) 3.030570 Umax_fit (Bohr) 6.174788 (Ang) 3.267556 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017382 -0.005012 20.408017 20.385623 20.390635 20.390635 0.0885483 0.022086 -0.006219 24.357425 24.329120 24.335339 24.335339 0.1047717 0.027981 -0.007664 28.667610 28.631965 28.639629 28.639629 0.1239675 0.035332 -0.009376 33.263428 33.218720 33.228096 33.228096 0.1466804 0.044451 -0.011374 38.065584 38.009759 38.021133 38.021133 0.1735546 0.055696 -0.013666 43.006014 42.936652 42.950318 42.950318 0.2053525 0.069485 -0.016230 48.036062 47.950347 47.966577 47.966577 0.2429764 0.086311 -0.018987 53.119506 53.014208 53.033195 53.033195 0.2874935 0.106774 -0.021767 58.205600 58.077059 58.098826 58.098826 0.3401670 0.131614 -0.024263 63.183624 63.027747 63.052010 63.052010 0.4024910 0.161769 -0.025980 67.831765 67.644016 67.669996 67.669996 0.4762337 0.198386 -0.026227 71.786100 71.561487 71.587714 71.587714 0.5634874 0.242751 -0.024203 74.558922 74.291968 74.316171 74.316171 0.6667272 0.295991 -0.019219 75.620914 75.305704 75.324923 75.324923 0.7888823 0.358521 -0.011039 74.534572 74.165012 74.176051 74.176051 0.9334181 0.429343 -0.000192 71.101701 70.672166 70.672358 70.672358 1.1044352 0.505506 0.011933 65.474055 64.980482 64.968549 64.968549 1.3067854 0.582109 0.023368 58.172610 57.613869 57.590501 57.590501 1.5462093 0.653149 0.032277 49.977032 49.356160 49.323883 49.323883 1.8294995 0.713155 0.037729 41.709770 41.034344 40.996615 40.996615 2.1646930 0.758764 0.039838 34.023025 33.304099 33.264261 33.264261 2.5612993 0.789110 0.039228 27.297346 26.547464 26.508236 26.508236 3.0305702 0.805026 0.036553 21.663820 20.895347 20.858794 20.858794 3.5858190 0.807785 0.032444 17.085529 16.310188 16.277744 16.277744 4.2427983 0.797889 0.027592 13.437823 12.667526 12.639934 12.639934 5.0201466 0.774626 0.022643 10.564642 9.812659 9.790016 9.790016 5.9399176 0.736954 0.018085 8.312132 7.593263 7.575178 7.575178 7.0282051 0.685003 0.014183 6.545987 5.875166 5.860984 5.860984 8.3158848 0.621027 0.011005 5.157525 4.547502 4.536498 4.536498 9.8394875 0.549180 0.008495 4.062620 3.521936 3.513440 3.513440 11.6422385 0.474433 0.006552 3.197309 2.729429 2.722876 2.722876 13.7752822 0.401374 0.005062 2.512853 2.116541 2.111479 2.111479 16.2991337 0.333470 0.003924 1.971660 1.642114 1.638190 1.638190 19.2853954 0.272863 0.003052 1.544339 1.274528 1.271476 1.271476 22.8187875 0.220506 0.002379 1.207629 0.989503 0.987124 0.987124 ============================= 24_5x12_6x2_B LDA results # Total energies # With solvated electron(s) -1821.28405012 # No solvated electrons -1821.22252227 # VEBE (eV) 1.67426 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.408086 (Ang) 4.978543 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.019400 -0.007136 20.387549 20.361013 20.368149 20.368149 0.0885483 0.024445 -0.008904 24.344462 24.311113 24.320017 24.320017 0.1047717 0.030692 -0.011036 28.668170 28.626442 28.637478 28.637478 0.1239675 0.038400 -0.013573 33.284769 33.232796 33.246369 33.246369 0.1466804 0.047871 -0.016543 38.115367 38.050953 38.067496 38.067496 0.1735546 0.059468 -0.019940 43.090888 43.011480 43.031420 43.031420 0.2053525 0.073619 -0.023704 48.159792 48.062469 48.086173 48.086173 0.2429764 0.090833 -0.027682 53.281112 53.162597 53.190279 53.190279 0.2874935 0.111709 -0.031582 58.398412 58.255121 58.286703 58.286703 0.3401670 0.136950 -0.034911 63.396549 63.224688 63.259599 63.259599 0.4024910 0.167356 -0.036936 68.053874 67.849582 67.886518 67.886518 0.4762337 0.203774 -0.036692 72.014251 71.773785 71.810477 71.810477 0.5634874 0.246964 -0.033113 74.805446 74.525369 74.558482 74.558482 0.6667272 0.297322 -0.025337 75.915925 75.593266 75.618603 75.618603 0.7888823 0.354477 -0.013129 74.917844 74.550238 74.563367 74.563367 0.9334181 0.416916 0.002700 71.604219 71.190003 71.187303 71.187303 1.1044352 0.481887 0.020166 66.097964 65.636243 65.616077 65.616077 1.3067854 0.545674 0.036458 58.883826 58.374610 58.338152 58.338152 1.5462093 0.604413 0.048897 50.717766 50.162250 50.113353 50.113353 1.8294995 0.655559 0.056048 42.421858 41.822347 41.766299 41.766299 2.1646930 0.699195 0.058075 34.666245 34.025125 33.967050 33.967050 2.5612993 0.737575 0.056082 27.855130 27.173637 27.117555 27.117555 3.0305702 0.772983 0.051323 22.138872 21.417212 21.365889 21.365889 3.5858190 0.805548 0.044905 17.491570 16.730927 16.686022 16.686022 4.2427983 0.831952 0.037790 13.791906 12.997744 12.959954 12.959954 5.0201466 0.845869 0.030770 10.881640 10.066541 10.035771 10.035771 5.9399176 0.840441 0.024406 8.601727 7.785692 7.761285 7.761285 7.0282051 0.811402 0.018997 6.812170 6.019765 6.000768 6.000768 8.3158848 0.758985 0.014617 5.400110 4.655742 4.641125 4.641125 9.8394875 0.687821 0.011193 4.279672 3.603044 3.591851 3.591851 11.6422385 0.605203 0.008578 3.387211 2.790586 2.782008 2.782008 13.7752822 0.518831 0.006604 2.675336 2.163110 2.156506 2.156506 16.2991337 0.435101 0.005115 2.107920 1.677934 1.672819 1.672819 19.2853954 0.358361 0.003981 1.656668 1.302287 1.298306 1.298306 22.8187875 0.290936 0.003107 1.298934 1.011105 1.007998 1.007998 ============================= 24_5x12_6x2_B B3LYP results # Total energies # With solvated electron(s) -1834.56107450 # No solvated electrons -1834.51665165 # VEBE (eV) 1.20881 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.213116 (Ang) 5.404546 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.021211 -0.008692 20.464892 20.434989 20.443681 20.443681 0.0885483 0.026766 -0.010849 24.434267 24.396652 24.407501 24.407501 0.1047717 0.033646 -0.013442 28.770628 28.723540 28.736982 28.736982 0.1239675 0.042115 -0.016508 33.399768 33.341145 33.357653 33.357653 0.1466804 0.052470 -0.020057 38.242771 38.170244 38.190301 38.190301 0.1735546 0.065040 -0.024053 43.230987 43.141894 43.165947 43.165947 0.2053525 0.080175 -0.028376 48.313799 48.205248 48.233624 48.233624 0.2429764 0.098250 -0.032791 53.451446 53.320405 53.353196 53.353196 0.2874935 0.119657 -0.036897 58.588242 58.431688 58.468585 58.468585 0.3401670 0.144806 -0.040081 63.607915 63.423028 63.463109 63.463109 0.4024910 0.174132 -0.041505 68.283900 68.068263 68.109768 68.109768 0.4762337 0.208094 -0.040143 72.249995 72.001758 72.041901 72.041901 0.5634874 0.247130 -0.034966 75.019809 74.737713 74.772679 74.772679 0.6667272 0.291523 -0.025271 76.068584 75.751790 75.777061 75.777061 0.7888823 0.341150 -0.011111 74.964218 74.611957 74.623068 74.623068 0.9334181 0.395218 0.006361 71.511038 71.122181 71.115820 71.115820 1.1044352 0.452121 0.024860 65.858284 65.431023 65.406163 65.406163 1.3067854 0.509497 0.041436 58.522112 58.054051 58.012615 58.012615 1.5462093 0.564599 0.053468 50.280997 49.769866 49.716398 49.716398 1.8294995 0.615238 0.059701 41.962440 41.406903 41.347202 41.347202 2.1646930 0.660876 0.060508 34.227078 33.626710 33.566202 33.566202 2.5612993 0.702651 0.057213 27.463045 26.817607 26.760394 26.760394 3.0305702 0.742084 0.051283 21.805853 21.115052 21.063769 21.063769 3.5858190 0.779348 0.043983 17.219563 16.484198 16.440215 16.440215 4.2427983 0.811798 0.036340 13.577553 12.802095 12.765755 12.765755 5.0201466 0.833764 0.029124 10.719371 9.914731 9.885607 9.885607 5.9399176 0.838378 0.022805 8.485222 7.669649 7.646844 7.646844 7.0282051 0.820474 0.017579 6.734762 5.931867 5.914287 5.914287 8.3158848 0.778809 0.013433 5.354813 4.589437 4.576004 4.576004 9.8394875 0.716518 0.010235 4.259303 3.553020 3.542784 3.542784 11.6422385 0.639867 0.007815 3.384759 2.752707 2.744892 2.744892 13.7752822 0.556220 0.005999 2.684483 2.134262 2.128264 2.128264 16.2991337 0.472285 0.004633 2.123481 1.655829 1.651196 1.651196 19.2853954 0.393136 0.003596 1.674803 1.285263 1.281667 1.281667 22.8187875 0.321959 0.002800 1.317106 0.997948 0.995147 0.995147 ============================= 24_5x12_6x2_B BHLYP results # Total energies # With solvated electron(s) -1833.53114411 # No solvated electrons -1833.49746544 # VEBE (eV) 0.91644 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.281921 (Ang) 4.382602 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.022150 -0.008934 20.479110 20.448026 20.456960 20.456960 0.0885483 0.028019 -0.011134 24.451088 24.411935 24.423069 24.423069 0.1047717 0.035306 -0.013768 28.790506 28.741432 28.755200 28.755200 0.1239675 0.044285 -0.016864 33.423478 33.362329 33.379193 33.379193 0.1466804 0.055254 -0.020425 38.271690 38.196011 38.216436 38.216436 0.1735546 0.068526 -0.024395 43.267442 43.174521 43.198916 43.198916 0.2053525 0.084417 -0.028634 48.361407 48.248356 48.276990 48.276990 0.2429764 0.103238 -0.032882 53.515229 53.379109 53.411991 53.411991 0.2874935 0.125296 -0.036713 58.674222 58.512213 58.548926 58.548926 0.3401670 0.150913 -0.039494 63.721780 63.531373 63.570867 63.570867 0.4024910 0.180462 -0.040384 68.428455 68.207609 68.247993 68.247993 0.4762337 0.214416 -0.038391 72.421572 72.168765 72.207156 72.207156 0.5634874 0.253359 -0.032563 75.204767 74.918845 74.951408 74.951408 0.6667272 0.297870 -0.022330 76.242156 75.921956 75.944286 75.944286 0.7888823 0.348234 -0.007907 75.094330 74.738189 74.746096 74.746096 0.9334181 0.404033 0.009405 71.567960 71.173332 71.163927 71.163927 1.1044352 0.463811 0.027261 65.826699 65.390149 65.362888 65.362888 1.3067854 0.524947 0.042796 58.408229 57.926078 57.883282 57.883282 1.5462093 0.583963 0.053591 50.109261 49.578889 49.525298 49.525298 1.8294995 0.637504 0.058627 41.764275 41.185398 41.126771 41.126771 2.1646930 0.683509 0.058460 34.029336 33.404287 33.345827 33.345827 2.5612993 0.721552 0.054510 27.281815 26.614773 26.560263 26.560263 3.0305702 0.752104 0.048270 21.646269 20.942435 20.894165 20.894165 3.5858190 0.775314 0.040978 17.079107 16.344771 16.303793 16.303793 4.2427983 0.789771 0.033595 13.450151 12.693975 12.660380 12.660380 5.0201466 0.792128 0.026790 10.598818 9.833480 9.806690 9.806690 5.9399176 0.778353 0.020937 8.367372 7.609956 7.589019 7.589019 7.0282051 0.745891 0.016154 6.618369 5.888631 5.872478 5.872478 8.3158848 0.695239 0.012378 5.241173 4.558313 4.545934 4.545934 9.8394875 0.630037 0.009466 4.151140 3.530568 3.521102 3.521102 11.6422385 0.555876 0.007252 3.284974 2.736349 2.729098 2.729098 13.7752822 0.478687 0.005579 2.595267 2.122159 2.116580 2.116580 16.2991337 0.403544 0.004315 2.045956 1.646727 1.642411 1.642411 19.2853954 0.334094 0.003352 1.609068 1.278326 1.274974 1.274974 22.8187875 0.272489 0.002612 1.262492 0.992615 0.990003 0.990003 ============================= 24_5x12_6x2_B LCwPBE results # Total energies # With solvated electron(s) -1833.52411478 # No solvated electrons -1833.49015270 # VEBE (eV) 0.92416 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.943113 (Ang) 2.615782 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.020310 -0.007434 20.456174 20.428430 20.435864 20.435864 0.0885483 0.025808 -0.009263 24.426555 24.391484 24.400747 24.400747 0.1047717 0.032676 -0.011465 28.765326 28.721185 28.732650 28.732650 0.1239675 0.041190 -0.014086 33.398656 33.343380 33.357466 33.357466 0.1466804 0.051651 -0.017157 38.247853 38.179045 38.196202 38.196202 0.1735546 0.064381 -0.020679 43.244192 43.159132 43.179811 43.179811 0.2053525 0.079718 -0.024604 48.336557 48.232235 48.256839 48.256839 0.2429764 0.098032 -0.028788 53.484186 53.357366 53.386154 53.386154 0.2874935 0.119750 -0.032948 58.629986 58.477288 58.510236 58.510236 0.3401670 0.145431 -0.036586 63.656261 63.474244 63.510830 63.510830 0.4024910 0.175854 -0.038934 68.335727 68.120939 68.159873 68.159873 0.4762337 0.212109 -0.038958 72.303047 72.051980 72.090938 72.090938 0.5634874 0.255580 -0.035472 75.074801 74.783749 74.819221 74.819221 0.6667272 0.307669 -0.027463 76.130921 75.795789 75.823252 75.823252 0.7888823 0.369162 -0.014567 75.044327 74.660598 74.675165 74.675165 0.9334181 0.439349 0.002466 71.622801 71.185918 71.183452 71.183452 1.1044352 0.515239 0.021586 66.015533 65.521880 65.500294 65.500294 1.3067854 0.591317 0.039757 58.733432 58.181872 58.142115 58.142115 1.5462093 0.660328 0.053921 50.544432 49.938025 49.884104 49.884104 1.8294995 0.715177 0.062194 42.263237 41.610254 41.548060 41.548060 2.1646930 0.751008 0.064425 34.540107 33.853524 33.789099 33.789099 2.5612993 0.766138 0.061754 27.758211 27.053827 26.992073 26.992073 3.0305702 0.761603 0.055783 22.053772 21.347952 21.292169 21.292169 3.5858190 0.740035 0.048070 17.396096 16.704131 16.656061 16.656061 4.2427983 0.704341 0.039893 13.667138 13.002690 12.962797 12.962797 5.0201466 0.656918 0.032156 10.717212 10.092450 10.060294 10.060294 5.9399176 0.599869 0.025380 8.397733 7.823245 7.797865 7.797865 7.0282051 0.535742 0.019760 6.577801 6.061818 6.042058 6.042058 8.3158848 0.467876 0.015267 5.150005 4.697397 4.682130 4.682130 9.8394875 0.400012 0.011761 4.029576 3.641325 3.629563 3.629563 11.6422385 0.335537 0.009066 3.150460 2.823990 2.814924 2.814924 13.7752822 0.276882 0.007010 2.461060 2.191188 2.184178 2.184178 16.2991337 0.225376 0.005441 1.920848 1.700913 1.695472 1.695472 19.2853954 0.181414 0.004237 1.497931 1.320754 1.316516 1.316516 22.8187875 0.144732 0.003307 1.167198 1.025772 1.022465 1.022465 ============================= 24_5x12_6x2_C HF results # Total energies # With solvated electron(s) -1824.70824441 # No solvated electrons -1824.70646867 # VEBE (eV) 0.04832 # Umax (Bohr) 30.800911 (Ang) 16.299134 Umax_fit (Bohr) 28.497218 (Ang) 15.080072 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001747 -0.000137 20.405067 20.403183 20.403320 20.403320 0.0885483 0.002232 -0.000156 24.356647 24.354259 24.354415 24.354415 0.1047717 0.002846 -0.000174 28.671347 28.668327 28.668501 28.668501 0.1239675 0.003623 -0.000188 33.275482 33.271671 33.271859 33.271859 0.1466804 0.004601 -0.000199 38.091829 38.087029 38.087228 38.087228 0.1735546 0.005829 -0.000206 43.055099 43.049064 43.049270 43.049270 0.2053525 0.007365 -0.000213 48.120049 48.112471 48.112684 48.112684 0.2429764 0.009280 -0.000222 53.254167 53.244665 53.244887 53.244887 0.2874935 0.011663 -0.000235 58.409895 58.397997 58.398232 58.398232 0.3401670 0.014625 -0.000251 63.477628 63.462752 63.463003 63.463003 0.4024910 0.018312 -0.000261 68.232025 68.213452 68.213713 68.213713 0.4762337 0.022911 -0.000241 72.297420 72.274268 72.274509 72.274509 0.5634874 0.028662 -0.000154 75.162834 75.134018 75.134172 75.134172 0.6667272 0.035855 0.000045 76.264587 76.228777 76.228732 76.228732 0.7888823 0.044820 0.000385 75.128310 75.083875 75.083490 75.083490 0.9334181 0.055902 0.000857 71.534161 71.479116 71.478259 71.478259 1.1044352 0.069446 0.001400 65.647036 65.578990 65.577590 65.577590 1.3067854 0.085819 0.001922 58.041045 57.957148 57.955226 57.955226 1.5462093 0.105439 0.002328 49.567540 49.464429 49.462101 49.462101 1.8294995 0.128840 0.002559 41.103264 40.976983 40.974424 40.974424 2.1646930 0.156738 0.002605 33.316281 33.162148 33.159543 33.159543 2.5612993 0.190041 0.002496 26.571390 26.383845 26.381349 26.381349 3.0305702 0.229726 0.002284 20.973024 20.745582 20.743298 20.743298 3.5858190 0.276598 0.002017 16.462553 16.187972 16.185955 16.185955 4.2427983 0.330998 0.001734 12.903485 12.574221 12.572487 12.572487 5.0201466 0.392522 0.001460 10.135519 9.744458 9.742997 9.742997 5.9399176 0.459810 0.001209 8.003584 7.544983 7.543774 7.543774 7.0282051 0.530358 0.000985 6.371190 5.841818 5.840832 5.840832 8.3158848 0.600205 0.000792 5.124210 4.524798 4.524005 4.524005 9.8394875 0.663608 0.000629 4.169415 3.506436 3.505807 3.505807 11.6422385 0.713182 0.000494 3.431268 2.718579 2.718085 2.718085 13.7752822 0.741129 0.000384 2.849370 2.108626 2.108241 2.108241 16.2991337 0.741597 0.000297 2.377397 1.636098 1.635800 1.635800 19.2853954 0.713111 0.000230 1.982713 1.269832 1.269603 1.269603 22.8187875 0.659449 0.000177 1.645072 0.985801 0.985623 0.985623 ============================= 24_5x12_6x2_C LDA results # Total energies # With solvated electron(s) -1821.35053302 # No solvated electrons -1821.31016991 # VEBE (eV) 1.09834 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.749950 (Ang) 7.805334 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012725 -0.005495 20.338232 20.320012 20.325507 20.325507 0.0885483 0.015853 -0.006911 24.281854 24.259090 24.266001 24.266001 0.1047717 0.019683 -0.008638 28.589248 28.560927 28.569565 28.569565 0.1239675 0.024377 -0.010719 33.186239 33.151143 33.161862 33.161862 0.1466804 0.030157 -0.013179 37.993952 37.950616 37.963795 37.963795 0.1735546 0.037316 -0.016016 42.943839 42.890507 42.906523 42.906523 0.2053525 0.046241 -0.019182 47.985717 47.920294 47.939476 47.939476 0.2429764 0.057422 -0.022546 53.081190 53.001222 53.023768 53.023768 0.2874935 0.071452 -0.025867 58.178020 58.080701 58.106568 58.106568 0.3401670 0.088992 -0.028747 63.167085 63.049346 63.078093 63.078093 0.4024910 0.110692 -0.030607 67.834072 67.692773 67.723380 67.723380 0.4762337 0.137076 -0.030692 71.829423 71.661655 71.692347 71.692347 0.5634874 0.168376 -0.028163 74.682519 74.485980 74.514143 74.514143 0.6667272 0.204351 -0.022315 75.873250 75.646584 75.668899 75.668899 0.7888823 0.244164 -0.012893 74.952494 74.695437 74.708330 74.708330 0.9334181 0.286399 -0.000435 71.684804 71.397970 71.398405 71.398405 1.1044352 0.329355 0.013564 66.173015 65.857224 65.843660 65.843660 1.3067854 0.371503 0.026916 58.906059 58.561472 58.534556 58.534556 1.5462093 0.411903 0.037455 50.666981 50.292533 50.255078 50.255078 1.8294995 0.450632 0.043813 42.307962 41.901143 41.857330 41.857330 2.1646930 0.489141 0.045745 34.514370 34.070974 34.025229 34.025229 2.5612993 0.529708 0.043878 27.689296 27.203466 27.159588 27.159588 3.0305702 0.574105 0.039302 21.975032 21.440229 21.400927 21.400927 3.5858190 0.622613 0.033241 17.339455 16.750083 16.716842 16.716842 4.2427983 0.673606 0.026814 13.660112 13.013320 12.986506 12.986506 5.0201466 0.723332 0.020836 10.781028 10.078532 10.057696 10.057696 5.9399176 0.765879 0.015751 8.544713 7.794586 7.778835 7.778835 7.0282051 0.793635 0.011687 6.808324 6.026376 6.014689 6.014689 8.3158848 0.798906 0.008578 5.451079 4.660752 4.652173 4.652173 9.8394875 0.776791 0.006268 4.377254 3.606731 3.600463 3.600463 11.6422385 0.727646 0.004582 3.516009 2.792944 2.788363 2.788363 13.7752822 0.657204 0.003363 2.817998 2.164158 2.160795 2.160795 16.2991337 0.574319 0.002486 2.249719 1.677887 1.675401 1.675401 19.2853954 0.488017 0.001853 1.787671 1.301507 1.299654 1.299654 22.8187875 0.405394 0.001394 1.413959 1.009958 1.008564 1.008564 ============================= 24_5x12_6x2_C B3LYP results # Total energies # With solvated electron(s) -1834.57394531 # No solvated electrons -1834.54576195 # VEBE (eV) 0.76691 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.557494 (Ang) 8.761845 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012164 -0.005374 20.413142 20.395604 20.400978 20.400978 0.0885483 0.015237 -0.006737 24.368604 24.346630 24.353367 24.353367 0.1047717 0.019018 -0.008386 28.687876 28.660472 28.668858 28.668858 0.1239675 0.023658 -0.010349 33.296446 33.262439 33.272788 33.272788 0.1466804 0.029348 -0.012632 38.115368 38.073388 38.086020 38.086020 0.1735546 0.036319 -0.015212 43.076456 43.024925 43.040137 43.040137 0.2053525 0.044854 -0.018008 48.130382 48.067520 48.085528 48.085528 0.2429764 0.055277 -0.020866 53.239879 53.163736 53.184602 53.184602 0.2874935 0.067946 -0.023526 58.353391 58.261919 58.285445 58.285445 0.3401670 0.083230 -0.025593 63.360646 63.251823 63.277416 63.277416 0.4024910 0.101443 -0.026544 68.042471 67.914484 67.941028 67.941028 0.4762337 0.122796 -0.025740 72.039415 71.890879 71.916619 71.916619 0.5634874 0.147318 -0.022544 74.867020 74.697158 74.719702 74.719702 0.6667272 0.174804 -0.016499 75.992443 75.801140 75.817639 75.817639 0.7888823 0.204799 -0.007599 74.962995 74.750597 74.758196 74.758196 0.9334181 0.236666 0.003481 71.555309 71.322124 71.318643 71.318643 1.1044352 0.269822 0.015329 65.898923 65.644430 65.629101 65.629101 1.3067854 0.304016 0.026088 58.513623 58.235695 58.209607 58.209607 1.5462093 0.339451 0.034068 50.203629 49.898246 49.864178 49.864178 1.8294995 0.376829 0.038338 41.825282 41.486791 41.448453 41.448453 2.1646930 0.417438 0.038918 34.053994 33.675474 33.636556 33.636556 2.5612993 0.462796 0.036512 27.277178 26.850894 26.814382 26.814382 3.0305702 0.513836 0.032136 21.622931 21.141231 21.109095 21.109095 3.5858190 0.570247 0.026824 17.049349 16.505926 16.479102 16.479102 4.2427983 0.630213 0.021450 13.428458 12.819695 12.798245 12.798245 5.0201466 0.690244 0.016604 10.601974 9.928334 9.911730 9.911730 5.9399176 0.745042 0.012569 8.412320 7.679847 7.667278 7.667278 7.0282051 0.787506 0.009385 6.717649 5.939528 5.930143 5.930143 8.3158848 0.809585 0.006960 5.397911 4.595286 4.588326 4.588326 9.8394875 0.804654 0.005151 4.356908 3.557405 3.552253 3.552253 11.6422385 0.770447 0.003819 3.522334 2.755705 2.751886 2.751886 13.7752822 0.710390 0.002845 2.843504 2.135960 2.133115 2.133115 16.2991337 0.632347 0.002133 2.286679 1.656465 1.654332 1.654332 19.2853954 0.545806 0.001612 1.829378 1.285184 1.283572 1.283572 22.8187875 0.459225 0.001226 1.455482 0.997483 0.996256 0.996256 ============================= 24_5x12_6x2_C BHLYP results # Total energies # With solvated electron(s) -1833.51578918 # No solvated electrons -1833.50085749 # VEBE (eV) 0.40631 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 19.134748 (Ang) 10.125669 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008973 -0.003969 20.422652 20.409710 20.413679 20.413679 0.0885483 0.011275 -0.004966 24.379530 24.363289 24.368255 24.368255 0.1047717 0.014114 -0.006167 28.700415 28.680134 28.686301 28.686301 0.1239675 0.017608 -0.007588 33.311083 33.285887 33.293475 33.293475 0.1466804 0.021893 -0.009231 38.133151 38.102027 38.111258 38.111258 0.1735546 0.027134 -0.011071 43.099357 43.061152 43.072223 43.072223 0.2053525 0.033521 -0.013042 48.161627 48.115064 48.128106 48.128106 0.2429764 0.041267 -0.015025 53.284067 53.227775 53.242800 53.242800 0.2874935 0.050605 -0.016820 58.416066 58.348641 58.365461 58.365461 0.3401670 0.061769 -0.018140 63.446920 63.367011 63.385151 63.385151 0.4024910 0.074970 -0.018606 68.154413 68.060837 68.079443 68.079443 0.4762337 0.090381 -0.017767 72.172406 72.064258 72.082025 72.082025 0.5634874 0.108109 -0.015192 75.006273 74.882972 74.898164 74.898164 0.6667272 0.128194 -0.010594 76.112054 75.973266 75.983860 75.983860 0.7888823 0.150597 -0.004020 75.030174 74.875557 74.879577 74.879577 0.9334181 0.175244 0.004000 71.540492 71.369248 71.365248 71.365248 1.1044352 0.202129 0.012431 65.787865 65.598167 65.585736 65.585736 1.3067854 0.231460 0.019956 58.313973 58.102469 58.082513 58.082513 1.5462093 0.263707 0.025401 49.941231 49.702925 49.677524 49.677524 1.8294995 0.299621 0.028146 41.533304 41.261829 41.233683 41.233683 2.1646930 0.340267 0.028242 33.762182 33.450157 33.421915 33.421915 2.5612993 0.386832 0.026230 27.006119 26.645517 26.619287 26.619287 3.0305702 0.440081 0.022873 21.383618 20.966410 20.943537 20.943537 3.5858190 0.499861 0.018938 16.845633 16.364710 16.345772 16.345772 4.2427983 0.564817 0.015052 13.260013 12.710248 12.695196 12.695196 5.0201466 0.632196 0.011620 10.466783 9.846207 9.834587 9.834587 5.9399176 0.697676 0.008807 8.308519 7.619650 7.610843 7.610843 7.0282051 0.755147 0.006610 6.644582 5.896045 5.889435 5.889435 8.3158848 0.796878 0.004942 5.356007 4.564071 4.559129 4.559129 9.8394875 0.814994 0.003692 4.346271 3.534969 3.531277 3.531277 11.6422385 0.804208 0.002763 3.540912 2.739467 2.736704 2.736704 13.7752822 0.764186 0.002076 2.886186 2.124076 2.122000 2.122000 16.2991337 0.699881 0.001568 2.345968 1.647655 1.646087 1.646087 19.2853954 0.619729 0.001192 1.897105 1.278568 1.277377 1.277377 22.8187875 0.532950 0.000911 1.524500 0.992462 0.991551 0.991551 ============================= 3_A HF results # Total energies # With solvated electron(s) -228.06895828 # No solvated electrons -228.06961331 # VEBE (eV) -0.01782 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 21.666133 (Ang) 11.465219 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001495 -0.000020 2.548585 2.547070 2.547090 2.547090 0.0885483 0.001922 -0.000015 3.041926 3.039989 3.040004 3.040004 0.1047717 0.002468 -0.000005 3.580487 3.578014 3.578019 3.578019 0.1239675 0.003165 0.000010 4.155022 4.151867 4.151857 4.151857 0.1466804 0.004051 0.000030 4.755852 4.751831 4.751800 4.751800 0.1735546 0.005176 0.000055 5.374803 5.369682 5.369627 5.369627 0.2053525 0.006598 0.000080 6.006241 5.999723 5.999643 5.999643 0.2429764 0.008392 0.000101 6.646174 6.637883 6.637782 6.637782 0.2874935 0.010654 0.000113 7.288809 7.278268 7.278155 7.278155 0.3401670 0.013506 0.000110 7.920707 7.907311 7.907201 7.907201 0.4024910 0.017112 0.000095 8.514099 8.497083 8.496988 8.496988 0.4762337 0.021684 0.000077 9.022606 9.001000 9.000922 9.000922 0.5634874 0.027502 0.000076 9.383173 9.355746 9.355671 9.355671 0.6667272 0.034917 0.000117 9.526477 9.491677 9.491560 9.491560 0.7888823 0.044352 0.000223 9.394700 9.350570 9.350347 9.350347 0.9334181 0.056304 0.000399 8.961891 8.905986 8.905587 8.905587 1.1044352 0.071338 0.000630 8.249404 8.178697 8.178066 8.178066 1.3067854 0.090108 0.000881 7.327972 7.238745 7.237864 7.237864 1.5462093 0.113387 0.001103 6.301423 6.189139 6.188036 6.188036 1.8294995 0.142112 0.001256 5.277169 5.136312 5.135057 5.135057 2.1646930 0.177395 0.001323 4.338782 4.162710 4.161387 4.161387 2.5612993 0.220445 0.001311 3.533974 3.314840 3.313530 3.313530 3.0305702 0.272340 0.001239 2.878396 2.607295 2.606056 2.606056 3.5858190 0.333635 0.001129 2.366509 2.034003 2.032875 2.032875 4.2427983 0.403812 0.000996 1.981588 1.578772 1.577776 1.577776 5.0201466 0.480657 0.000856 1.701992 1.222191 1.221335 1.221335 5.9399176 0.559694 0.000719 1.504300 0.945326 0.944607 0.944607 7.0282051 0.634023 0.000596 1.364836 0.731408 0.730812 0.730812 8.3158848 0.694956 0.000489 1.260897 0.566431 0.565941 0.565941 9.8394875 0.733709 0.000400 1.172462 0.439153 0.438753 0.438753 11.6422385 0.743846 0.000325 1.084329 0.340808 0.340483 0.340483 13.7752822 0.723467 0.000264 0.987877 0.264674 0.264411 0.264411 16.2991337 0.675919 0.000212 0.881343 0.205637 0.205424 0.205424 19.2853954 0.608610 0.000170 0.768243 0.159802 0.159632 0.159632 22.8187875 0.530608 0.000135 0.654667 0.124194 0.124058 0.124058 ============================= 3_A MP2 results # Total energies # With solvated electron(s) -228.66008850 # No solvated electrons -228.65983226 # VEBE (eV) 0.00697 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 20.730938 (Ang) 10.970336 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001778 -0.000107 2.542313 2.540429 2.540535 2.540535 0.0885483 0.002279 -0.000123 3.033608 3.031205 3.031329 3.031329 0.1047717 0.002919 -0.000140 3.569422 3.566363 3.566503 3.566503 0.1239675 0.003735 -0.000158 4.140282 4.136390 4.136548 4.136548 0.1466804 0.004773 -0.000177 4.736229 4.731279 4.731456 4.731456 0.1735546 0.006092 -0.000201 5.348773 5.342480 5.342681 5.342681 0.2053525 0.007766 -0.000232 5.971966 5.963968 5.964200 5.964200 0.2429764 0.009890 -0.000274 6.601595 6.591430 6.591705 6.591705 0.2874935 0.012584 -0.000332 7.231879 7.218963 7.219295 7.219295 0.3401670 0.016004 -0.000404 7.849850 7.833443 7.833847 7.833847 0.4024910 0.020352 -0.000478 8.428938 8.408109 8.408586 8.408586 0.4762337 0.025889 -0.000528 8.924914 8.898497 8.899025 8.899025 0.5634874 0.032942 -0.000515 9.277792 9.244336 9.244850 9.244850 0.6667272 0.041909 -0.000389 9.421650 9.379352 9.379741 9.379741 0.7888823 0.053245 -0.000115 9.301121 9.247761 9.247876 9.247876 0.9334181 0.067450 0.000311 8.890222 8.823082 8.822771 8.822771 1.1044352 0.085066 0.000846 8.207005 8.122785 8.121938 8.121938 1.3067854 0.106699 0.001407 7.316519 7.211226 7.209819 7.209819 1.5462093 0.133079 0.001893 6.316858 6.185672 6.183779 6.183779 1.8294995 0.165134 0.002229 5.311947 5.149042 5.146813 5.146813 2.1646930 0.204016 0.002385 4.384958 4.183326 4.180942 4.180942 2.5612993 0.251001 0.002378 3.585489 3.336867 3.334488 3.334488 3.0305702 0.307179 0.002249 2.931838 2.626908 2.624658 2.624658 3.5858190 0.372979 0.002038 2.420626 2.049685 2.047647 2.047647 4.2427983 0.447539 0.001781 2.036232 1.590474 1.588693 1.588693 5.0201466 0.528062 0.001509 1.757087 1.230534 1.229026 1.229026 5.9399176 0.609329 0.001248 1.559170 0.951089 0.949841 0.949841 7.0282051 0.683715 0.001015 1.417990 0.735291 0.734276 0.734276 8.3158848 0.742092 0.000819 1.310261 0.568989 0.568169 0.568169 9.8394875 0.775777 0.000659 1.215923 0.440804 0.440146 0.440146 11.6422385 0.779040 0.000528 1.120368 0.341856 0.341328 0.341328 13.7752822 0.751065 0.000423 1.015975 0.265333 0.264910 0.264910 16.2991337 0.696286 0.000338 0.901997 0.206050 0.205712 0.205712 19.2853954 0.622856 0.000269 0.782650 0.160064 0.159794 0.159794 22.8187875 0.540137 0.000214 0.664285 0.124361 0.124148 0.124148 ============================= 3_A LDA results # Total energies # With solvated electron(s) -227.63928897 # No solvated electrons -227.62906594 # VEBE (eV) 0.27818 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 17.281179 (Ang) 9.144803 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005356 -0.001774 2.543806 2.536676 2.538450 2.538450 0.0885483 0.006760 -0.002220 3.037048 3.028068 3.030288 3.030288 0.1047717 0.008507 -0.002763 3.575800 3.564530 3.567292 3.567292 0.1239675 0.010680 -0.003414 4.150805 4.136710 4.140124 4.140124 0.1466804 0.013380 -0.004184 4.752234 4.734670 4.738854 4.738854 0.1735546 0.016734 -0.005075 5.371573 5.349764 5.354839 5.354839 0.2053525 0.020902 -0.006077 6.002636 5.975657 5.981734 5.981734 0.2429764 0.026085 -0.007156 6.640749 6.607509 6.614664 6.614664 0.2874935 0.032533 -0.008241 7.279551 7.238777 7.247018 7.247018 0.3401670 0.040555 -0.009210 7.905611 7.855846 7.865056 7.865056 0.4024910 0.050520 -0.009875 8.492396 8.432001 8.441876 8.441876 0.4762337 0.062854 -0.009977 8.996550 8.923719 8.933696 8.933696 0.5634874 0.078013 -0.009222 9.359805 9.272570 9.281792 9.281792 0.6667272 0.096424 -0.007349 9.518162 9.414389 9.421738 9.421738 0.7888823 0.118406 -0.004244 9.417200 9.294549 9.298793 9.298793 0.9334181 0.144099 -0.000067 9.029743 8.885577 8.885644 8.885644 1.1044352 0.173471 0.004704 8.370380 8.201613 8.196909 8.196909 1.3067854 0.206438 0.009331 7.499818 7.302711 7.293380 7.293380 1.5462093 0.243073 0.013052 6.513027 6.283006 6.269954 6.269954 1.8294995 0.283837 0.015353 5.513204 5.244721 5.229368 5.229368 2.1646930 0.329665 0.016124 4.584807 4.271266 4.255142 4.255142 2.5612993 0.381667 0.015587 3.779420 3.413340 3.397753 3.397753 3.0305702 0.440408 0.014123 3.116728 2.690442 2.676320 2.676320 3.5858190 0.505126 0.012122 2.593481 2.100476 2.088354 2.088354 4.2427983 0.573267 0.009931 2.193104 1.629768 1.619837 1.619837 5.0201466 0.640464 0.007825 1.892782 1.260143 1.252318 1.252318 5.9399176 0.700860 0.005986 1.667891 0.973017 0.967031 0.967031 7.0282051 0.747729 0.004495 1.494679 0.751445 0.746950 0.746950 8.3158848 0.774503 0.003352 1.352135 0.580985 0.577632 0.577632 9.8394875 0.776256 0.002509 1.223624 0.449876 0.447367 0.447367 11.6422385 0.751262 0.001896 1.098232 0.348866 0.346970 0.346970 13.7752822 0.701834 0.001451 0.971233 0.270849 0.269398 0.269398 16.2991337 0.633862 0.001121 0.843179 0.210439 0.209317 0.209317 19.2853954 0.555157 0.000873 0.717854 0.163570 0.162696 0.162696 22.8187875 0.473465 0.000683 0.599942 0.127160 0.126477 0.126477 ============================= 3_A B3LYP results # Total energies # With solvated electron(s) -229.30255394 # No solvated electrons -229.29532592 # VEBE (eV) 0.19668 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.553255 (Ang) 9.817956 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004776 -0.001616 2.551829 2.545437 2.547053 2.547053 0.0885483 0.006043 -0.002019 3.046232 3.038171 3.040190 3.040190 0.1047717 0.007624 -0.002504 3.586079 3.575951 3.578456 3.578456 0.1239675 0.009590 -0.003081 4.162052 4.149381 4.152462 4.152462 0.1466804 0.012029 -0.003752 4.764288 4.748507 4.752259 4.752259 0.1735546 0.015045 -0.004514 5.384291 5.364732 5.369246 5.369246 0.2053525 0.018761 -0.005347 6.015949 5.991841 5.997187 5.997187 0.2429764 0.023327 -0.006211 6.654705 6.625167 6.631378 6.631378 0.2874935 0.028919 -0.007033 7.294273 7.258321 7.265354 7.265354 0.3401670 0.035745 -0.007701 7.921101 7.877656 7.885357 7.885357 0.4024910 0.044053 -0.008053 8.508120 8.456014 8.464068 8.464068 0.4762337 0.054131 -0.007887 9.010858 8.948841 8.956728 8.956728 0.5634874 0.066308 -0.006987 9.369459 9.296164 9.303151 9.303151 0.6667272 0.080941 -0.005190 9.518432 9.432302 9.437491 9.437491 0.7888823 0.098385 -0.002467 9.402874 9.302023 9.304490 9.304490 0.9334181 0.118973 0.000993 8.996895 8.878915 8.877922 8.877922 1.1044352 0.143038 0.004763 8.318068 8.179793 8.175030 8.175030 1.3067854 0.170979 0.008259 7.430683 7.267963 7.259704 7.259704 1.5462093 0.203358 0.010919 6.432390 6.239951 6.229031 6.229031 1.8294995 0.240991 0.012403 5.427276 5.198688 5.186285 5.186285 2.1646930 0.284948 0.012689 4.499060 4.226801 4.214112 4.214112 2.5612993 0.336324 0.012006 3.697784 3.373466 3.361459 3.361459 3.0305702 0.395731 0.010686 3.041668 2.656623 2.645937 2.645937 3.5858190 0.462653 0.009046 2.526582 2.072975 2.063929 2.063929 4.2427983 0.534936 0.007345 2.135690 1.608099 1.600754 1.600754 5.0201466 0.608537 0.005769 1.846227 1.243458 1.237689 1.237689 5.9399176 0.677570 0.004426 1.633513 0.960369 0.955943 0.955943 7.0282051 0.734759 0.003354 1.473348 0.741942 0.738588 0.738588 8.3158848 0.772507 0.002535 1.343829 0.573857 0.571322 0.571322 9.8394875 0.784599 0.001927 1.227179 0.444506 0.442580 0.442580 11.6422385 0.768109 0.001477 1.111417 0.344786 0.343309 0.343309 13.7752822 0.724557 0.001142 0.991131 0.267717 0.266574 0.266574 16.2991337 0.659618 0.000890 0.866742 0.208013 0.207124 0.207124 19.2853954 0.581424 0.000695 0.742409 0.161681 0.160985 0.160985 22.8187875 0.498366 0.000544 0.623506 0.125684 0.125140 0.125140 ============================= 3_A BHLYP results # Total energies # With solvated electron(s) -229.16577975 # No solvated electrons -229.16360720 # VEBE (eV) 0.05912 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 19.525003 (Ang) 10.332183 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003574 -0.001120 2.552257 2.547563 2.548683 2.548683 0.0885483 0.004536 -0.001396 3.046647 3.040714 3.042110 3.042110 0.1047717 0.005743 -0.001726 3.586459 3.578990 3.580716 3.580716 0.1239675 0.007250 -0.002115 4.162402 4.153036 4.155152 4.155152 0.1466804 0.009123 -0.002566 4.764668 4.752979 4.755545 4.755545 0.1735546 0.011442 -0.003071 5.384858 5.370344 5.373416 5.373416 0.2053525 0.014299 -0.003618 6.016996 5.999078 6.002696 6.002696 0.2429764 0.017804 -0.004177 6.656671 6.634690 6.638867 6.638867 0.2874935 0.022088 -0.004696 7.297695 7.270911 7.275607 7.275607 0.3401670 0.027305 -0.005098 7.926443 7.894040 7.899138 7.899138 0.4024910 0.033650 -0.005274 8.515461 8.476537 8.481811 8.481811 0.4762337 0.041364 -0.005088 9.019452 8.972999 8.978087 8.978087 0.5634874 0.050749 -0.004400 9.377304 9.322155 9.326555 9.326555 0.6667272 0.062169 -0.003110 9.522141 9.456862 9.459972 9.459972 0.7888823 0.076047 -0.001211 9.398149 9.320891 9.322101 9.322101 0.9334181 0.092854 0.001155 8.979726 8.888027 8.886872 8.886872 1.1044352 0.113107 0.003691 8.286235 8.176819 8.173128 8.173128 1.3067854 0.137412 0.006006 7.384708 7.253302 7.247296 7.247296 1.5462093 0.166510 0.007729 6.375305 6.216523 6.208794 6.208794 1.8294995 0.201338 0.008644 5.363393 5.170700 5.162055 5.162055 2.1646930 0.243018 0.008749 4.432567 4.198298 4.189549 4.189549 2.5612993 0.292705 0.008207 3.631891 3.347393 3.339186 3.339186 3.0305702 0.351185 0.007251 2.978518 2.634584 2.627334 2.627334 3.5858190 0.418325 0.006102 2.467674 2.055451 2.049349 2.049349 4.2427983 0.492500 0.004937 2.082389 1.594826 1.589889 1.589889 5.0201466 0.570130 0.003875 1.800036 1.233781 1.229906 1.229906 5.9399176 0.645486 0.002982 1.596005 0.953501 0.950519 0.950519 7.0282051 0.710988 0.002276 1.445844 0.737133 0.734857 0.734857 8.3158848 0.758253 0.001738 1.326996 0.570481 0.568743 0.568743 9.8394875 0.779968 0.001336 1.220727 0.442095 0.440759 0.440759 11.6422385 0.772053 0.001035 1.114035 0.343017 0.341982 0.341982 13.7752822 0.735137 0.000807 1.000713 0.266383 0.265576 0.265576 16.2991337 0.674468 0.000632 0.880821 0.206986 0.206354 0.206354 19.2853954 0.598259 0.000496 0.758641 0.160878 0.160382 0.160382 22.8187875 0.515348 0.000389 0.640011 0.125052 0.124663 0.124663 ============================= 3_B HF results # Total energies # With solvated electron(s) -228.06746560 # No solvated electrons -228.06409716 # VEBE (eV) 0.09166 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.542404 (Ang) 9.812214 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002483 -0.000152 2.548450 2.545815 2.545967 2.545967 0.0885483 0.003184 -0.000171 3.041741 3.038387 3.038557 3.038557 0.1047717 0.004077 -0.000187 3.580232 3.575968 3.576155 3.576155 0.1239675 0.005210 -0.000199 4.154670 4.149261 4.149460 4.149460 0.1466804 0.006642 -0.000208 4.755368 4.748517 4.748726 4.748726 0.1735546 0.008446 -0.000215 5.374146 5.365484 5.365700 5.365700 0.2053525 0.010709 -0.000224 6.005368 5.994434 5.994659 5.994659 0.2429764 0.013539 -0.000241 6.645055 6.631274 6.631516 6.631516 0.2874935 0.017072 -0.000270 7.287449 7.270107 7.270377 7.270377 0.3401670 0.021483 -0.000311 7.919188 7.897393 7.897705 7.897705 0.4024910 0.027007 -0.000351 8.512646 8.485288 8.485638 8.485638 0.4762337 0.033954 -0.000354 9.021670 8.987362 8.987716 8.987716 0.5634874 0.042724 -0.000264 9.383550 9.340562 9.340826 9.340826 0.6667272 0.053807 -0.000018 9.529458 9.475634 9.475652 9.475652 0.7888823 0.067750 0.000423 9.402240 9.334913 9.334490 9.334490 0.9334181 0.085127 0.001043 8.976691 8.892607 8.891564 8.891564 1.1044352 0.106529 0.001757 8.274626 8.169854 8.168098 8.168098 1.3067854 0.132600 0.002438 7.366326 7.236165 7.233726 7.233726 1.5462093 0.164118 0.002968 6.354090 6.192940 6.189972 6.189972 1.8294995 0.202028 0.003269 5.343531 5.144772 5.141503 5.141503 2.1646930 0.247374 0.003325 4.417250 4.173202 4.169876 4.169876 2.5612993 0.301063 0.003177 3.622979 3.325094 3.321917 3.321917 3.0305702 0.363438 0.002892 2.976574 2.616028 2.613136 2.613136 3.5858190 0.433742 0.002538 2.472030 2.040825 2.038288 2.038288 4.2427983 0.509587 0.002166 2.091230 1.583809 1.581643 1.581643 5.0201466 0.586606 0.001811 1.810572 1.225777 1.223966 1.223966 5.9399176 0.658461 0.001493 1.604805 0.947837 0.946344 0.946344 7.0282051 0.717450 0.001218 1.449405 0.733173 0.731955 0.731955 8.3158848 0.755815 0.000988 1.322519 0.567693 0.566705 0.566705 9.8394875 0.767591 0.000797 1.206862 0.440068 0.439271 0.439271 11.6422385 0.750418 0.000640 1.091245 0.341466 0.340827 0.340827 13.7752822 0.706435 0.000510 0.971059 0.265133 0.264623 0.264623 16.2991337 0.641723 0.000403 0.847260 0.205941 0.205537 0.205537 19.2853954 0.564511 0.000317 0.724185 0.159992 0.159674 0.159674 22.8187875 0.483039 0.000249 0.607093 0.124303 0.124054 0.124054 ============================= 3_B MP2 results # Total energies # With solvated electron(s) -228.65732664 # No solvated electrons -228.65213496 # VEBE (eV) 0.14127 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.719713 (Ang) 8.847687 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003310 -0.000349 2.542720 2.539061 2.539411 2.539411 0.0885483 0.004231 -0.000416 3.034113 3.029466 3.029882 3.029882 0.1047717 0.005402 -0.000491 3.570044 3.564151 3.564642 3.564642 0.1239675 0.006886 -0.000574 4.141042 4.133583 4.134156 4.134156 0.1466804 0.008762 -0.000667 4.737151 4.727722 4.728389 4.728389 0.1735546 0.011130 -0.000774 5.349889 5.337985 5.338759 5.338759 0.2053525 0.014111 -0.000900 5.973323 5.958312 5.959212 5.959212 0.2429764 0.017859 -0.001048 6.603268 6.584361 6.585409 6.585409 0.2874935 0.022570 -0.001219 7.234004 7.210215 7.211434 7.211434 0.3401670 0.028493 -0.001398 7.852661 7.822770 7.824167 7.824167 0.4024910 0.035951 -0.001548 8.432836 8.395337 8.396885 8.396885 0.4762337 0.045355 -0.001596 8.930559 8.883608 8.885204 8.885204 0.5634874 0.057211 -0.001437 9.286228 9.227580 9.229017 9.229017 0.6667272 0.072100 -0.000958 9.434466 9.361408 9.362365 9.362365 0.7888823 0.090624 -0.000091 9.320644 9.229929 9.230021 9.230021 0.9334181 0.113337 0.001125 8.919622 8.807411 8.806286 8.806286 1.1044352 0.140735 0.002531 8.249993 8.111788 8.109258 8.109258 1.3067854 0.173328 0.003884 7.376354 7.206909 7.203025 7.203025 1.5462093 0.211762 0.004952 6.395127 6.188318 6.183365 6.183365 1.8294995 0.256873 0.005592 5.408176 5.156896 5.151303 5.151303 2.1646930 0.309577 0.005775 4.497384 4.193582 4.187807 4.187807 2.5612993 0.370514 0.005572 3.711992 3.347050 3.341478 3.341478 3.0305702 0.439471 0.005103 3.069973 2.635606 2.630502 2.630502 3.5858190 0.514760 0.004490 2.566731 2.056461 2.051970 2.051970 4.2427983 0.592773 0.003829 2.184393 1.595450 1.591621 1.591621 5.0201466 0.667914 0.003188 1.898782 1.234056 1.230868 1.230868 5.9399176 0.733065 0.002609 1.683998 0.953543 0.950933 0.950933 7.0282051 0.780600 0.002112 1.515499 0.737010 0.734898 0.734898 8.3158848 0.803885 0.001697 1.372406 0.570218 0.568521 0.568521 9.8394875 0.798932 0.001357 1.239273 0.441699 0.440342 0.440342 11.6422385 0.765662 0.001079 1.107089 0.342506 0.341427 0.341427 13.7752822 0.708150 0.000854 0.973089 0.265793 0.264939 0.264939 16.2991337 0.633578 0.000673 0.839269 0.206364 0.205691 0.205691 19.2853954 0.550337 0.000527 0.710078 0.160267 0.159740 0.159740 22.8187875 0.466117 0.000412 0.590192 0.124487 0.124076 0.124076 ============================= 3_B LDA results # Total energies # With solvated electron(s) -227.63266052 # No solvated electrons -227.61504367 # VEBE (eV) 0.47938 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.889917 (Ang) 7.879402 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006906 -0.002167 2.544573 2.535499 2.537666 2.537666 0.0885483 0.008725 -0.002706 3.038013 3.026582 3.029288 3.029288 0.1047717 0.010993 -0.003358 3.577007 3.562655 3.566014 3.566014 0.1239675 0.013815 -0.004139 4.152300 4.134347 4.138485 4.138485 0.1466804 0.017320 -0.005058 4.754067 4.731688 4.736747 4.736747 0.1735546 0.021670 -0.006122 5.373794 5.346002 5.352124 5.352124 0.2053525 0.027063 -0.007317 6.005293 5.970913 5.978230 5.978230 0.2429764 0.033745 -0.008605 6.643889 6.601539 6.610144 6.610144 0.2874935 0.042021 -0.009901 7.283224 7.231302 7.241204 7.241204 0.3401670 0.052261 -0.011056 7.909884 7.846568 7.857623 7.857623 0.4024910 0.064911 -0.011829 8.497379 8.420639 8.432468 8.432468 0.4762337 0.080484 -0.011888 9.002450 8.910078 8.921966 8.921966 0.5634874 0.099528 -0.010841 9.367018 9.256649 9.267490 9.267490 0.6667272 0.122540 -0.008339 9.527445 9.396565 9.404905 9.404905 0.7888823 0.149828 -0.004246 9.429927 9.275852 9.280098 9.280098 0.9334181 0.181397 0.001183 9.048167 8.867953 8.866770 8.866770 1.1044352 0.216978 0.007250 8.397493 8.187765 8.180516 8.180516 1.3067854 0.256263 0.012966 7.538383 7.295086 7.282121 7.282121 1.5462093 0.299197 0.017392 6.564163 6.282357 6.264965 6.264965 1.8294995 0.346119 0.019961 5.575744 5.249586 5.229624 5.229624 2.1646930 0.397599 0.020608 4.655917 4.278926 4.258318 4.258318 2.5612993 0.453927 0.019667 3.855557 3.421297 3.401630 3.401630 3.0305702 0.514383 0.017654 3.193954 2.697226 2.679571 2.679571 3.5858190 0.576716 0.015088 2.667222 2.105595 2.090506 2.090506 4.2427983 0.637130 0.012395 2.258046 1.633310 1.620916 1.620916 5.0201466 0.690762 0.009874 1.943337 1.262450 1.252575 1.252575 5.9399176 0.732387 0.007699 1.699168 0.974479 0.966781 0.966781 7.0282051 0.757168 0.005927 1.503630 0.752389 0.746462 0.746462 8.3158848 0.761376 0.004540 1.338447 0.581611 0.577071 0.577071 9.8394875 0.743156 0.003476 1.189952 0.450272 0.446796 0.446796 11.6422385 0.703204 0.002666 1.049597 0.349059 0.346393 0.346393 13.7752822 0.644987 0.002049 0.913795 0.270856 0.268807 0.268807 16.2991337 0.574175 0.001577 0.782893 0.210295 0.208718 0.208718 19.2853954 0.497371 0.001215 0.659479 0.163324 0.162109 0.162109 22.8187875 0.420705 0.000937 0.546630 0.126862 0.125925 0.125925 ============================= 3_B B3LYP results # Total energies # With solvated electron(s) -229.30154453 # No solvated electrons -229.28741811 # VEBE (eV) 0.38440 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 15.894643 (Ang) 8.411079 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006642 -0.002130 2.552637 2.543865 2.545995 2.545995 0.0885483 0.008411 -0.002653 3.047242 3.036178 3.038831 3.038831 0.1047717 0.010619 -0.003281 3.587331 3.573431 3.576712 3.576712 0.1239675 0.013367 -0.004022 4.163591 4.146202 4.150224 4.150224 0.1466804 0.016770 -0.004882 4.766163 4.744511 4.749393 4.749393 0.1735546 0.020969 -0.005853 5.386554 5.359732 5.365585 5.365585 0.2053525 0.026126 -0.006913 6.018660 5.985620 5.992533 5.992533 0.2429764 0.032432 -0.008010 6.657932 6.617490 6.625499 6.625499 0.2874935 0.040112 -0.009050 7.298110 7.248948 7.257998 7.257998 0.3401670 0.049428 -0.009886 7.925691 7.866377 7.876264 7.876264 0.4024910 0.060693 -0.010302 8.513694 8.442699 8.453001 8.453001 0.4762337 0.074279 -0.010016 9.017800 8.933505 8.943521 8.943521 0.5634874 0.090607 -0.008721 9.378402 9.279074 9.287795 9.287795 0.6667272 0.110114 -0.006179 9.530411 9.414118 9.420296 9.420296 0.7888823 0.133181 -0.002354 9.419533 9.283997 9.286351 9.286351 0.9334181 0.160064 0.002454 9.020662 8.863052 8.860599 8.860599 1.1044352 0.190926 0.007594 8.351951 8.168618 8.161025 8.161025 1.3067854 0.225998 0.012226 7.477314 7.263542 7.251316 7.251316 1.5462093 0.265730 0.015606 6.492726 6.242602 6.226996 6.226996 1.8294995 0.310791 0.017342 5.500064 5.206614 5.189273 5.189273 2.1646930 0.361862 0.017468 4.581493 4.237098 4.219631 4.219631 2.5612993 0.419199 0.016336 3.786435 3.383571 3.367235 3.367235 3.0305702 0.482068 0.014424 3.132736 2.665092 2.650668 2.650668 3.5858190 0.548303 0.012173 2.615523 2.079393 2.067220 2.067220 4.2427983 0.614227 0.009919 2.216957 1.612649 1.602730 1.602730 5.0201466 0.674939 0.007875 1.913617 1.246553 1.238678 1.238678 5.9399176 0.724854 0.006148 1.681153 0.962447 0.956299 0.956299 7.0282051 0.758404 0.004758 1.497003 0.743357 0.738599 0.738599 8.3158848 0.770902 0.003674 1.342068 0.574840 0.571166 0.571166 9.8394875 0.759556 0.002839 1.201893 0.445177 0.442337 0.442337 11.6422385 0.724408 0.002197 1.067411 0.345201 0.343004 0.343004 13.7752822 0.668706 0.001702 0.934920 0.267916 0.266214 0.266214 16.2991337 0.598318 0.001318 0.805043 0.208043 0.206725 0.206725 19.2853954 0.520328 0.001020 0.680900 0.161592 0.160571 0.160571 22.8187875 0.441446 0.000790 0.566183 0.125527 0.124737 0.124737 ============================= 3_B BHLYP results # Total energies # With solvated electron(s) -229.16376198 # No solvated electrons -229.15547105 # VEBE (eV) 0.22561 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.304148 (Ang) 8.627780 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005555 -0.001701 2.553212 2.545955 2.547656 2.547656 0.0885483 0.007051 -0.002114 3.047839 3.038674 3.040788 3.040788 0.1047717 0.008923 -0.002605 3.587937 3.576408 3.579014 3.579014 0.1239675 0.011257 -0.003183 4.164218 4.149778 4.152961 4.152961 0.1466804 0.014153 -0.003847 4.766882 4.748882 4.752729 4.752729 0.1735546 0.017727 -0.004589 5.387534 5.365217 5.369807 5.369807 0.2053525 0.022114 -0.005389 6.020207 5.992704 5.998093 5.998093 0.2429764 0.027469 -0.006201 6.660508 6.626837 6.633038 6.633038 0.2874935 0.033975 -0.006952 7.302277 7.261351 7.268302 7.268302 0.3401670 0.041848 -0.007523 7.931956 7.882586 7.890108 7.890108 0.4024910 0.051356 -0.007747 8.522201 8.463097 8.470844 8.470844 0.4762337 0.062833 -0.007410 9.027898 8.957656 8.965066 8.965066 0.5634874 0.076687 -0.006287 9.388232 9.305258 9.311545 9.311545 0.6667272 0.093392 -0.004210 9.536769 9.439167 9.443377 9.443377 0.7888823 0.113434 -0.001175 9.418335 9.303726 9.304901 9.304901 0.9334181 0.137264 0.002563 9.008104 8.873403 8.870840 8.870840 1.1044352 0.165306 0.006491 8.325970 8.167155 8.160664 8.160664 1.3067854 0.198056 0.009964 7.438568 7.250476 7.240512 7.240512 1.5462093 0.236178 0.012428 6.444437 6.220686 6.208258 6.208258 1.8294995 0.280487 0.013603 5.446868 5.179983 5.166381 5.166381 2.1646930 0.331750 0.013538 4.528030 4.209819 4.196281 4.196281 2.5612993 0.390302 0.012526 3.736409 3.358633 3.346107 3.346107 3.0305702 0.455516 0.010951 3.088674 2.644109 2.633157 2.633157 3.5858190 0.525330 0.009161 2.578990 2.062822 2.053661 2.053661 4.2427983 0.596036 0.007412 2.188820 1.600196 1.592784 1.592784 5.0201466 0.662447 0.005857 1.894137 1.237547 1.231690 1.231690 5.9399176 0.718393 0.004563 1.669933 0.956103 0.951540 0.951540 7.0282051 0.757550 0.003534 1.492960 0.738944 0.735410 0.735410 8.3158848 0.774531 0.002737 1.343558 0.571765 0.569028 0.569028 9.8394875 0.766130 0.002124 1.207011 0.443005 0.440881 0.440881 11.6422385 0.732366 0.001651 1.074352 0.343637 0.341986 0.341986 13.7752822 0.676782 0.001284 0.942268 0.266769 0.265485 0.265485 16.2991337 0.605694 0.000997 0.811886 0.207189 0.206191 0.206191 19.2853954 0.526616 0.000774 0.686791 0.160949 0.160175 0.160175 22.8187875 0.446568 0.000600 0.571008 0.125040 0.124440 0.124440 ============================= 4_A HF results # Total energies # With solvated electron(s) -304.09588668 # No solvated electrons -304.08677729 # VEBE (eV) 0.24788 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.216646 (Ang) 7.523122 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004596 -0.000488 3.399738 3.394654 3.395142 3.395142 0.0885483 0.005879 -0.000572 4.057959 4.051508 4.052080 4.052080 0.1047717 0.007505 -0.000659 4.776582 4.768418 4.769077 4.769077 0.1239675 0.009557 -0.000747 5.543309 5.533005 5.533752 5.533752 0.1466804 0.012130 -0.000835 6.345266 6.332301 6.333136 6.333136 0.1735546 0.015340 -0.000922 7.171600 7.155338 7.156260 7.156260 0.2053525 0.019319 -0.001011 8.014854 7.994524 7.995535 7.995535 0.2429764 0.024228 -0.001104 8.869783 8.844451 8.845555 8.845555 0.2874935 0.030261 -0.001200 9.728765 9.697305 9.698504 9.698504 0.3401670 0.037670 -0.001283 10.574018 10.535065 10.536348 10.536348 0.4024910 0.046787 -0.001314 11.368704 11.320603 11.321917 11.321917 0.4762337 0.058055 -0.001215 12.051233 11.991963 11.993178 11.993178 0.5634874 0.072056 -0.000870 12.537875 12.464949 12.465819 12.465819 0.6667272 0.089477 -0.000165 12.736660 12.647018 12.647183 12.647183 0.7888823 0.111054 0.000964 12.571059 12.460969 12.460005 12.460005 0.9334181 0.137465 0.002453 12.006929 11.871917 11.869464 11.869464 1.1044352 0.169284 0.004089 11.072583 10.907388 10.903299 10.903299 1.3067854 0.207042 0.005581 9.861109 9.659648 9.654067 9.654067 1.5462093 0.251294 0.006664 8.509027 8.264397 8.257733 8.257733 1.8294995 0.302595 0.007199 7.157890 6.862493 6.855294 6.855294 2.1646930 0.361268 0.007196 5.918063 5.563991 5.556795 5.556795 2.5612993 0.426956 0.006778 4.851975 4.431797 4.425019 4.425019 3.0305702 0.498064 0.006106 3.978245 3.486288 3.480181 3.480181 3.5858190 0.571283 0.005321 3.285900 2.719938 2.714616 2.714616 4.2427983 0.641490 0.004520 2.748337 2.111368 2.106847 2.106847 5.0201466 0.702208 0.003765 2.333122 1.634679 1.630914 1.630914 5.9399176 0.746638 0.003089 2.008058 1.264509 1.261420 1.261420 7.0282051 0.768990 0.002509 1.744871 0.978390 0.975881 0.975881 8.3158848 0.765785 0.002022 1.521357 0.757594 0.755572 0.755572 9.8394875 0.736750 0.001618 1.322277 0.587146 0.585528 0.585528 11.6422385 0.685044 0.001288 1.139150 0.455393 0.454106 0.454106 13.7752822 0.616628 0.001018 0.969011 0.353401 0.352382 0.352382 16.2991337 0.538877 0.000801 0.812427 0.274351 0.273550 0.273550 19.2853954 0.458950 0.000627 0.671356 0.213032 0.212406 0.212406 22.8187875 0.382546 0.000489 0.547501 0.165444 0.164955 0.164955 ============================= 4_A MP2 results # Total energies # With solvated electron(s) -304.88632370 # No solvated electrons -304.87354116 # VEBE (eV) 0.34783 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.196398 (Ang) 6.454053 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006206 -0.000937 3.392575 3.385432 3.386370 3.386370 0.0885483 0.007913 -0.001132 4.048384 4.039339 4.040471 4.040471 0.1047717 0.010071 -0.001355 4.763742 4.752315 4.753670 4.753670 0.1239675 0.012790 -0.001606 5.526063 5.511668 5.513273 5.513273 0.1466804 0.016202 -0.001887 6.322127 6.304038 6.305925 6.305925 0.1735546 0.020469 -0.002203 7.140693 7.118021 7.120224 7.120224 0.2053525 0.025787 -0.002554 7.973928 7.945586 7.948140 7.948140 0.2429764 0.032395 -0.002938 8.816339 8.781006 8.783944 8.783944 0.2874935 0.040587 -0.003339 9.660388 9.616462 9.619801 9.619801 0.3401670 0.050736 -0.003711 10.488993 10.434546 10.438257 10.438257 0.4024910 0.063311 -0.003959 11.266995 11.199725 11.203684 11.203684 0.4762337 0.078907 -0.003926 11.935759 11.852926 11.856852 11.856852 0.5634874 0.098243 -0.003394 12.415720 12.314083 12.317477 12.317477 0.6667272 0.122100 -0.002147 12.619480 12.495233 12.497380 12.497380 0.7888823 0.151206 -0.000073 12.473753 12.322474 12.322547 12.322547 0.9334181 0.186084 0.002711 11.944232 11.760859 11.758148 11.758148 1.1044352 0.227014 0.005821 11.054589 10.833396 10.827575 10.827575 1.3067854 0.274144 0.008710 9.889989 9.624555 9.615845 9.615845 1.5462093 0.327660 0.010878 8.578917 8.262135 8.251257 8.251257 1.8294995 0.387754 0.012055 7.257891 6.882192 6.870137 6.870137 2.1646930 0.454291 0.012249 6.036283 5.594240 5.581991 5.581991 2.5612993 0.526205 0.011668 4.978317 4.463780 4.452112 4.452112 3.0305702 0.600820 0.010591 4.105063 3.514834 3.504243 3.504243 3.5858190 0.673432 0.009262 3.407150 2.742979 2.733717 2.733717 4.2427983 0.737554 0.007866 2.858479 2.128791 2.120925 2.120925 5.0201466 0.785939 0.006527 2.426699 1.647287 1.640760 1.640760 5.9399176 0.812183 0.005324 2.080214 1.273355 1.268031 1.268031 7.0282051 0.812303 0.004291 1.792470 0.984457 0.980167 0.980167 8.3158848 0.785718 0.003430 1.543979 0.761690 0.758261 0.758261 9.8394875 0.735327 0.002725 1.322491 0.589888 0.587164 0.587164 11.6422385 0.666784 0.002153 1.121860 0.457228 0.455075 0.455075 13.7752822 0.587242 0.001692 0.940189 0.354639 0.352947 0.352947 16.2991337 0.503922 0.001325 0.777798 0.275200 0.273875 0.273875 19.2853954 0.422904 0.001034 0.635497 0.213627 0.212593 0.212593 22.8187875 0.348447 0.000805 0.513512 0.165869 0.165064 0.165064 ============================= 4_A LDA results # Total energies # With solvated electron(s) -303.52327205 # No solvated electrons -303.49430830 # VEBE (eV) 0.78814 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.007345 (Ang) 5.824834 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010319 -0.003259 3.393843 3.380266 3.383524 3.383524 0.0885483 0.013033 -0.004057 4.052046 4.034956 4.039014 4.039014 0.1047717 0.016411 -0.005019 4.771060 4.749630 4.754648 4.754648 0.1239675 0.020605 -0.006161 5.538566 5.511800 5.517961 5.517961 0.1466804 0.025795 -0.007499 6.341490 6.308196 6.315695 6.315695 0.1735546 0.032203 -0.009033 7.168519 7.127282 7.136316 7.136316 0.2053525 0.040094 -0.010743 8.011446 7.960609 7.971353 7.971353 0.2429764 0.049787 -0.012567 8.864097 8.801743 8.814310 8.814310 0.2874935 0.061665 -0.014379 9.718059 9.642014 9.656393 9.656393 0.3401670 0.076186 -0.015958 10.555513 10.463369 10.479327 10.479327 0.4024910 0.093883 -0.016953 11.341193 11.230357 11.247310 11.247310 0.4762337 0.115356 -0.016881 12.017437 11.885200 11.902081 11.902081 0.5634874 0.141227 -0.015168 12.506737 12.350342 12.365510 12.365510 0.6667272 0.172011 -0.011308 12.724016 12.540697 12.552005 12.552005 0.7888823 0.207932 -0.005112 12.597028 12.383984 12.389096 12.389096 0.9334181 0.248760 0.003027 12.089724 11.843991 11.840964 11.840964 1.1044352 0.293875 0.012038 11.221063 10.939226 10.927188 10.927188 1.3067854 0.342600 0.020423 10.070339 9.748162 9.727739 9.727739 1.5462093 0.394543 0.026791 8.761846 8.394095 8.367304 8.367304 1.8294995 0.449625 0.030370 7.431268 7.012013 6.981643 6.981643 2.1646930 0.507729 0.031163 6.190020 5.713455 5.682292 5.682292 2.5612993 0.568023 0.029730 5.105574 4.567281 4.537551 4.537551 3.0305702 0.628190 0.026826 4.202007 3.600644 3.573817 3.573817 3.5858190 0.684031 0.023147 3.472258 2.811374 2.788228 2.788228 4.2427983 0.729915 0.019248 2.892145 2.181477 2.162229 2.162229 5.0201466 0.760043 0.015541 2.431271 1.686769 1.671228 1.671228 5.9399176 0.769953 0.012283 2.060084 1.302414 1.290131 1.290131 7.0282051 0.757610 0.009579 1.753744 1.005712 0.996133 0.996133 8.3158848 0.723724 0.007417 1.493615 0.777308 0.769891 0.769891 9.8394875 0.671413 0.005725 1.267174 0.601486 0.595761 0.595761 11.6422385 0.605519 0.004411 1.067042 0.465935 0.461523 0.461523 13.7752822 0.531770 0.003395 0.889599 0.361224 0.357829 0.357829 16.2991337 0.455858 0.002611 0.733447 0.280200 0.277589 0.277589 19.2853954 0.382609 0.002008 0.598032 0.217430 0.215423 0.215423 22.8187875 0.315465 0.001544 0.482687 0.168767 0.167223 0.167223 ============================= 4_A B3LYP results # Total energies # With solvated electron(s) -305.74273651 # No solvated electrons -305.71910167 # VEBE (eV) 0.64314 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.075979 (Ang) 6.390331 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009963 -0.003215 3.405063 3.391885 3.395100 3.395100 0.0885483 0.012610 -0.003995 4.064949 4.048344 4.052339 4.052339 0.1047717 0.015910 -0.004925 4.785589 4.764754 4.769679 4.769679 0.1239675 0.020005 -0.006020 5.554591 5.528567 5.534587 5.534587 0.1466804 0.025060 -0.007281 6.358846 6.326505 6.333786 6.333786 0.1735546 0.031265 -0.008698 7.187068 7.147105 7.155803 7.155803 0.2053525 0.038838 -0.010232 8.031162 7.982092 7.992324 7.992324 0.2429764 0.048022 -0.011805 8.885111 8.825283 8.837088 8.837088 0.2874935 0.059097 -0.013280 9.740604 9.668228 9.681507 9.681507 0.3401670 0.072380 -0.014435 10.579655 10.492840 10.507275 10.507275 0.4024910 0.088237 -0.014951 11.366263 11.263075 11.278026 11.278026 0.4762337 0.107098 -0.014413 12.041253 11.919742 11.934155 11.934155 0.5634874 0.129446 -0.012364 12.524976 12.383166 12.395530 12.395530 0.6667272 0.155758 -0.008446 12.730350 12.566146 12.574592 12.574592 0.7888823 0.186389 -0.002613 12.584496 12.395494 12.398107 12.398107 0.9334181 0.221473 0.004676 12.053133 11.836336 11.831660 11.831660 1.1044352 0.260961 0.012412 11.159320 10.910771 10.898359 10.898359 1.3067854 0.304845 0.019298 9.987317 9.701769 9.682472 9.682472 1.5462093 0.353334 0.024216 8.665163 8.336044 8.311828 8.311828 1.8294995 0.406724 0.026632 7.329762 6.949670 6.923038 6.923038 2.1646930 0.464995 0.026682 6.091434 5.653121 5.626439 5.626439 2.5612993 0.527256 0.024947 5.015439 4.513129 4.488183 4.488183 3.0305702 0.591172 0.022130 4.123752 3.554709 3.532579 3.532579 3.5858190 0.652693 0.018839 3.407927 2.774073 2.755234 2.755234 4.2427983 0.706398 0.015518 2.843077 2.152197 2.136679 2.136679 5.0201466 0.746484 0.012464 2.398382 1.664362 1.651899 1.651899 5.9399176 0.767995 0.009838 2.043718 1.285560 1.275723 1.275723 7.0282051 0.767844 0.007688 1.753309 0.993152 0.985464 0.985464 8.3158848 0.745325 0.005979 1.507313 0.767968 0.761988 0.761988 9.8394875 0.702174 0.004641 1.292053 0.594520 0.589879 0.589879 11.6422385 0.642298 0.003597 1.099412 0.460712 0.457114 0.457114 13.7752822 0.571160 0.002784 0.925661 0.357285 0.354501 0.354501 16.2991337 0.494834 0.002152 0.769896 0.277214 0.275062 0.275062 19.2853954 0.418931 0.001662 0.632426 0.215158 0.213496 0.213496 22.8187875 0.347791 0.001283 0.513538 0.167030 0.165747 0.165747 ============================= 4_A BHLYP results # Total energies # With solvated electron(s) -305.56068489 # No solvated electrons -305.54386928 # VEBE (eV) 0.45758 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 12.401550 (Ang) 6.562615 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008805 -0.002733 3.406074 3.394536 3.397269 3.397269 0.0885483 0.011165 -0.003387 4.066056 4.051504 4.054891 4.054891 0.1047717 0.014114 -0.004164 4.786792 4.768514 4.772678 4.772678 0.1239675 0.017779 -0.005071 5.555930 5.533080 5.538151 5.538151 0.1466804 0.022308 -0.006107 6.360442 6.332026 6.338133 6.338133 0.1735546 0.027867 -0.007258 7.189180 7.154055 7.161313 7.161313 0.2053525 0.034643 -0.008487 8.034244 7.991113 7.999600 7.999600 0.2429764 0.042844 -0.009722 8.889827 8.837260 8.846982 8.846982 0.2874935 0.052705 -0.010844 9.747766 9.684218 9.695061 9.695061 0.3401670 0.064495 -0.011667 10.590009 10.513847 10.525514 10.525514 0.4024910 0.078539 -0.011930 11.380079 11.289610 11.301540 11.301540 0.4762337 0.095243 -0.011296 12.057753 11.951214 11.962510 11.962510 0.5634874 0.115097 -0.009413 12.541772 12.417262 12.426675 12.426675 0.6667272 0.138652 -0.006018 12.743275 12.598605 12.604623 12.604623 0.7888823 0.166426 -0.001116 12.588227 12.420685 12.421801 12.421801 0.9334181 0.198814 0.004879 12.042761 11.848826 11.843947 11.843947 1.1044352 0.236091 0.011122 11.132336 10.907367 10.896245 10.896245 1.3067854 0.278555 0.016564 9.944902 9.682911 9.666347 9.666347 1.5462093 0.326622 0.020322 8.611873 8.305573 8.285251 8.285251 1.8294995 0.380671 0.022002 7.271838 6.913169 6.891167 6.891167 2.1646930 0.440652 0.021754 6.034833 5.615935 5.594181 5.594181 2.5612993 0.505566 0.020089 4.964588 4.479112 4.459023 4.459023 3.0305702 0.572936 0.017610 4.081261 3.525935 3.508325 3.508325 3.5858190 0.638547 0.014829 3.374886 2.751167 2.736339 2.736339 4.2427983 0.696744 0.012104 2.819475 2.134835 2.122731 2.122731 5.0201466 0.741347 0.009657 2.383398 1.651708 1.642051 1.642051 5.9399176 0.766916 0.007593 2.035918 1.276595 1.269002 1.269002 7.0282051 0.769894 0.005926 1.750866 0.986899 0.980973 0.980973 8.3158848 0.749300 0.004613 1.508304 0.763617 0.759004 0.759004 9.8394875 0.706888 0.003588 1.294771 0.591471 0.587883 0.587883 11.6422385 0.646832 0.002789 1.102592 0.458549 0.455760 0.455760 13.7752822 0.574977 0.002165 0.928544 0.355732 0.353567 0.353567 16.2991337 0.497747 0.001678 0.772157 0.276088 0.274410 0.274410 19.2853954 0.420993 0.001299 0.634028 0.214333 0.213035 0.213035 22.8187875 0.349169 0.001005 0.514587 0.166423 0.165418 0.165418 ============================= 4_B HF results # Total energies # With solvated electron(s) -304.09665955 # No solvated electrons -304.09194702 # VEBE (eV) 0.12823 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.984921 (Ang) 8.988030 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003222 -0.000291 3.399017 3.395503 3.395794 3.395794 0.0885483 0.004125 -0.000340 4.057049 4.052584 4.052924 4.052924 0.1047717 0.005272 -0.000390 4.775437 4.769775 4.770165 4.770165 0.1239675 0.006723 -0.000440 5.541867 5.534704 5.535144 5.535144 0.1466804 0.008549 -0.000489 6.343447 6.334409 6.334898 6.334898 0.1735546 0.010837 -0.000538 7.169297 7.157922 7.158460 7.158460 0.2053525 0.013691 -0.000590 8.011925 7.997644 7.998234 7.998234 0.2429764 0.017234 -0.000646 8.866031 8.848150 8.848796 8.848796 0.2874935 0.021625 -0.000707 9.723922 9.701590 9.702298 9.702298 0.3401670 0.027062 -0.000767 10.567722 10.539893 10.540660 10.540660 0.4024910 0.033811 -0.000800 11.360468 11.325857 11.326657 11.326657 0.4762337 0.042229 -0.000757 12.040416 11.997430 11.998187 11.998187 0.5634874 0.052771 -0.000565 12.523630 12.470294 12.470859 12.470859 0.6667272 0.065997 -0.000146 12.717888 12.651745 12.651891 12.651891 0.7888823 0.082525 0.000542 12.546384 12.464401 12.463859 12.463859 0.9334181 0.102978 0.001464 11.974803 11.873289 11.871825 11.871825 1.1044352 0.127962 0.002492 11.031632 10.906162 10.903670 10.903670 1.3067854 0.158110 0.003444 9.810587 9.655921 9.652477 9.652477 1.5462093 0.194151 0.004148 8.448994 8.258991 8.254843 8.254843 1.8294995 0.236923 0.004505 7.088977 6.856559 6.852054 6.852054 2.1646930 0.287243 0.004513 5.841198 5.558469 5.553956 5.553956 2.5612993 0.345597 0.004251 4.768507 4.427161 4.422910 4.422910 3.0305702 0.411675 0.003825 3.890473 3.482622 3.478798 3.478798 3.5858190 0.483850 0.003329 3.197662 2.717141 2.713812 2.713812 4.2427983 0.558777 0.002828 2.665238 2.109288 2.106461 2.106461 5.0201466 0.631296 0.002358 2.262099 1.633160 1.630803 1.630803 5.9399176 0.694801 0.001938 1.956258 1.263396 1.261457 1.261457 7.0282051 0.742130 0.001577 1.718100 0.977548 0.975970 0.975970 8.3158848 0.766933 0.001272 1.522592 0.756931 0.755659 0.755659 9.8394875 0.765212 0.001019 1.350810 0.586618 0.585599 0.585599 11.6422385 0.736534 0.000810 1.190706 0.454982 0.454172 0.454172 13.7752822 0.684348 0.000640 1.036806 0.353098 0.352458 0.352458 16.2991337 0.615126 0.000503 0.888766 0.274143 0.273640 0.273640 19.2853954 0.536677 0.000394 0.749184 0.212901 0.212507 0.212507 22.8187875 0.456366 0.000307 0.621427 0.165368 0.165061 0.165061 ============================= 4_B MP2 results # Total energies # With solvated electron(s) -304.88650455 # No solvated electrons -304.87922912 # VEBE (eV) 0.19797 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.719486 (Ang) 7.789213 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004564 -0.000632 3.391530 3.386334 3.386966 3.386966 0.0885483 0.005824 -0.000764 4.047067 4.040480 4.041243 4.041243 0.1047717 0.007419 -0.000915 4.762085 4.753751 4.754666 4.754666 0.1239675 0.009432 -0.001086 5.523981 5.513463 5.514549 5.514549 0.1466804 0.011967 -0.001278 6.319510 6.306264 6.307543 6.307543 0.1735546 0.015149 -0.001495 7.137396 7.120751 7.122247 7.122247 0.2053525 0.019134 -0.001739 7.969762 7.948890 7.950628 7.950628 0.2429764 0.024112 -0.002006 8.811054 8.784936 8.786942 8.786942 0.2874935 0.030322 -0.002288 9.653650 9.621040 9.623328 9.623328 0.3401670 0.038067 -0.002554 10.480362 10.439741 10.442295 10.442295 0.4024910 0.047736 -0.002739 11.255903 11.205428 11.208167 11.208167 0.4762337 0.059818 -0.002736 11.921475 11.858921 11.861657 11.861657 0.5634874 0.074910 -0.002398 12.397317 12.320009 12.322407 12.322407 0.6667272 0.093684 -0.001578 12.595800 12.500538 12.502116 12.502116 0.7888823 0.116809 -0.000199 12.443407 12.326399 12.326598 12.326598 0.9334181 0.144856 0.001666 11.905732 11.762542 11.760876 11.760876 1.1044352 0.178275 0.003766 11.006734 10.832225 10.828459 10.828459 1.3067854 0.217477 0.005732 9.832351 9.620606 9.614874 9.614874 1.5462093 0.262978 0.007224 8.512033 8.256279 8.249055 8.249055 1.8294995 0.315404 0.008043 7.183031 6.875671 6.867627 6.867627 2.1646930 0.375276 0.008185 5.955180 5.588089 5.579904 5.579904 2.5612993 0.442544 0.007790 4.893294 4.458539 4.450750 4.450750 3.0305702 0.515958 0.007053 4.019531 3.510626 3.503573 3.503573 3.5858190 0.592516 0.006150 3.326083 2.739717 2.733567 2.733567 4.2427983 0.667262 0.005210 2.788379 2.126327 2.121117 2.121117 5.0201466 0.733645 0.004316 2.374788 1.645459 1.641143 1.641143 5.9399176 0.784477 0.003516 2.052961 1.272001 1.268484 1.268484 7.0282051 0.813304 0.002831 1.793906 0.983433 0.980602 0.980602 8.3158848 0.815822 0.002259 1.574456 0.760893 0.758634 0.758634 9.8394875 0.790959 0.001791 1.378432 0.589264 0.587473 0.587473 11.6422385 0.741272 0.001412 1.196612 0.456752 0.455340 0.455340 13.7752822 0.672448 0.001108 1.025636 0.354296 0.353188 0.353188 16.2991337 0.591988 0.000866 0.866092 0.274970 0.274104 0.274104 19.2853954 0.507533 0.000675 0.720343 0.213485 0.212810 0.212810 22.8187875 0.425463 0.000525 0.590728 0.165790 0.165265 0.165265 ============================= 4_B LDA results # Total energies # With solvated electron(s) -303.52419477 # No solvated electrons -303.50176865 # VEBE (eV) 0.61025 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.069154 (Ang) 6.915896 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008893 -0.002902 3.393030 3.381235 3.384137 3.384137 0.0885483 0.011219 -0.003624 4.051032 4.036189 4.039813 4.039813 0.1047717 0.014112 -0.004496 4.769797 4.751189 4.755685 4.755685 0.1239675 0.017701 -0.005537 5.536997 5.513759 5.519296 5.519296 0.1466804 0.022147 -0.006760 6.339542 6.310635 6.317395 6.317395 0.1735546 0.027646 -0.008166 7.166095 7.130283 7.138450 7.138450 0.2053525 0.034438 -0.009735 8.008422 7.964248 7.973984 7.973984 0.2429764 0.042819 -0.011409 8.860306 8.806077 8.817487 8.817487 0.2874935 0.053144 -0.013072 9.713281 9.647065 9.660137 9.660137 0.3401670 0.065837 -0.014523 10.549462 10.469102 10.483625 10.483625 0.4024910 0.081392 -0.015450 11.333499 11.236657 11.252107 11.252107 0.4762337 0.100349 -0.015430 12.007621 11.891842 11.907272 11.907272 0.5634874 0.123258 -0.013969 12.494176 12.356949 12.370918 12.370918 0.6667272 0.150565 -0.010638 12.707885 12.546682 12.557320 12.557320 0.7888823 0.182456 -0.005284 12.576245 12.388505 12.393789 12.393789 0.9334181 0.218742 0.001757 12.063044 11.846059 11.844302 11.844302 1.1044352 0.258919 0.009576 11.187450 10.938107 10.928531 10.928531 1.3067854 0.302473 0.016890 10.029498 9.743916 9.727025 9.727025 1.5462093 0.349189 0.022488 8.714410 8.387709 8.365221 8.365221 1.8294995 0.399226 0.025664 7.378472 7.004911 6.979246 6.979246 2.1646930 0.452846 0.026389 6.133280 5.706823 5.680434 5.680434 2.5612993 0.509854 0.025141 5.046456 4.561744 4.536603 4.536603 3.0305702 0.568909 0.022590 4.142660 3.596341 3.573751 3.573751 3.5858190 0.627071 0.019366 3.415911 2.808206 2.788840 2.788840 4.2427983 0.679936 0.015973 2.843227 2.179264 2.163291 2.163291 5.0201466 0.722392 0.012775 2.394923 1.685305 1.672530 1.672530 5.9399176 0.749698 0.009988 2.041192 1.301482 1.291495 1.291495 7.0282051 0.758415 0.007696 1.755831 1.005112 0.997417 0.997417 8.3158848 0.746916 0.005883 1.517921 0.776888 0.771005 0.771005 9.8394875 0.715520 0.004481 1.312196 0.601158 0.596676 0.596676 11.6422385 0.666445 0.003410 1.128696 0.465661 0.462251 0.462251 13.7752822 0.603631 0.002594 0.962032 0.360996 0.358401 0.358401 16.2991337 0.532243 0.001975 0.810283 0.280015 0.278040 0.278040 19.2853954 0.457816 0.001506 0.673597 0.217287 0.215780 0.215780 22.8187875 0.385291 0.001151 0.552798 0.168658 0.167508 0.167508 ============================= 4_B B3LYP results # Total energies # With solvated electron(s) -305.74288392 # No solvated electrons -305.72512503 # VEBE (eV) 0.48324 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.320003 (Ang) 7.577816 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008448 -0.002813 3.404158 3.392897 3.395710 3.395710 0.0885483 0.010684 -0.003503 4.063815 4.049627 4.053130 4.053130 0.1047717 0.013470 -0.004331 4.784170 4.766369 4.770700 4.770700 0.1239675 0.016926 -0.005309 5.552822 5.530587 5.535896 5.535896 0.1466804 0.021195 -0.006439 6.356641 6.329008 6.335447 6.335447 0.1735546 0.026443 -0.007711 7.184322 7.150168 7.157879 7.157879 0.2053525 0.032863 -0.009091 8.027738 7.985784 7.994875 7.994875 0.2429764 0.040677 -0.010506 8.880834 8.829652 8.840157 8.840157 0.2874935 0.050137 -0.011831 9.735247 9.673279 9.685110 9.685110 0.3401670 0.061532 -0.012871 10.572926 10.498523 10.511394 10.511394 0.4024910 0.075196 -0.013347 11.357795 11.269252 11.282599 11.282599 0.4762337 0.091507 -0.012900 12.030577 11.926170 11.939070 11.939070 0.5634874 0.110882 -0.011149 12.511490 12.389459 12.400608 12.400608 0.6667272 0.133730 -0.007804 12.713264 12.571730 12.579534 12.579534 0.7888823 0.160366 -0.002838 12.562780 12.399576 12.402414 12.402414 0.9334181 0.190942 0.003355 12.025591 11.838004 11.834649 11.834649 1.1044352 0.225499 0.009933 11.124939 10.909373 10.899440 10.899440 1.3067854 0.264161 0.015812 9.945754 9.697405 9.681593 9.681593 1.5462093 0.307280 0.020039 8.616921 8.329680 8.309641 8.309641 1.8294995 0.355371 0.022138 7.275900 6.942667 6.920529 6.920529 2.1646930 0.408797 0.022199 6.033195 5.646596 5.624397 5.624397 2.5612993 0.467310 0.020713 4.954252 4.507655 4.486942 4.486942 3.0305702 0.529544 0.018291 4.061655 3.550402 3.532111 3.532111 3.5858190 0.592676 0.015471 3.348034 2.770828 2.755358 2.755358 4.2427983 0.652489 0.012645 2.789690 2.149846 2.137201 2.137201 5.0201466 0.703907 0.010069 2.356556 1.662719 1.652650 1.652650 5.9399176 0.741828 0.007876 2.018381 1.284428 1.276552 1.276552 7.0282051 0.761969 0.006096 1.748222 0.992349 0.986253 0.986253 8.3158848 0.761498 0.004695 1.524163 0.767359 0.762664 0.762664 9.8394875 0.739478 0.003608 1.329899 0.594029 0.590421 0.590421 11.6422385 0.697168 0.002771 1.154704 0.460308 0.457536 0.457536 13.7752822 0.638078 0.002127 0.992910 0.356959 0.354832 0.354832 16.2991337 0.567514 0.001632 0.842843 0.276961 0.275328 0.275328 19.2853954 0.491584 0.001253 0.705299 0.214967 0.213714 0.213714 22.8187875 0.415998 0.000963 0.581927 0.166892 0.165929 0.165929 ============================= 4_B BHLYP results # Total energies # With solvated electron(s) -305.56094161 # No solvated electrons -305.54980688 # VEBE (eV) 0.30299 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.660028 (Ang) 7.757750 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007179 -0.002292 3.405070 3.395599 3.397891 3.397891 0.0885483 0.009099 -0.002848 4.064797 4.052850 4.055698 4.055698 0.1047717 0.011498 -0.003511 4.785217 4.770208 4.773719 4.773719 0.1239675 0.014480 -0.004289 5.553964 5.535196 5.539484 5.539484 0.1466804 0.018168 -0.005180 6.357992 6.334644 6.339824 6.339824 0.1735546 0.022704 -0.006173 7.186130 7.157253 7.163426 7.163426 0.2053525 0.028247 -0.007236 8.030442 7.994960 8.002195 8.002195 0.2429764 0.034979 -0.008305 8.885081 8.841797 8.850102 8.850102 0.2874935 0.043107 -0.009277 9.741828 9.689444 9.698721 9.698721 0.3401670 0.052872 -0.009994 10.582559 10.519693 10.529687 10.529687 0.4024910 0.064561 -0.010234 11.370715 11.295920 11.306154 11.306154 0.4762337 0.078526 -0.009722 12.045963 11.957715 11.967437 11.967437 0.5634874 0.095193 -0.008172 12.526906 12.423541 12.431713 12.431713 0.6667272 0.115040 -0.005382 12.724491 12.604069 12.609451 12.609451 0.7888823 0.138543 -0.001362 12.564455 12.424550 12.425912 12.425912 0.9334181 0.166109 0.003543 12.012787 11.850221 11.846678 11.846678 1.1044352 0.198098 0.008655 11.095142 10.905699 10.897044 10.897044 1.3067854 0.234936 0.013127 9.900130 9.678321 9.665194 9.665194 1.5462093 0.277210 0.016237 8.560008 8.299035 8.282798 8.282798 1.8294995 0.325567 0.017646 7.213947 6.906027 6.888380 6.888380 2.1646930 0.380427 0.017461 5.972257 5.609291 5.591830 5.591830 2.5612993 0.441549 0.016095 4.898984 4.473530 4.457435 4.457435 3.0305702 0.507548 0.014052 4.015025 3.521529 3.507477 3.507477 3.5858190 0.575523 0.011764 3.311587 2.747828 2.736064 2.736064 4.2427983 0.641039 0.009537 2.763889 2.132387 2.122850 2.122850 5.0201466 0.698551 0.007553 2.340959 1.649961 1.642408 1.642408 5.9399176 0.742228 0.005895 2.011690 1.275356 1.269461 1.269461 7.0282051 0.766943 0.004566 1.748371 0.985995 0.981428 0.981428 8.3158848 0.769197 0.003529 1.528592 0.762924 0.759395 0.759395 9.8394875 0.747845 0.002725 1.336038 0.590918 0.588192 0.588192 11.6422385 0.704493 0.002105 1.160494 0.458106 0.456002 0.456002 13.7752822 0.643364 0.001624 0.997127 0.355388 0.353764 0.353764 16.2991337 0.570528 0.001252 0.845106 0.275831 0.274579 0.274579 19.2853954 0.492639 0.000965 0.705823 0.214149 0.213184 0.213184 22.8187875 0.415654 0.000744 0.581204 0.166295 0.165551 0.165551 ============================= 4_C HF results # Total energies # With solvated electron(s) -304.10077525 # No solvated electrons -304.10040429 # VEBE (eV) 0.01009 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 21.504269 (Ang) 11.379564 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001625 -0.000019 3.398995 3.397350 3.397370 3.397370 0.0885483 0.002088 -0.000011 4.057048 4.054949 4.054960 4.054960 0.1047717 0.002680 0.000003 4.775472 4.772795 4.772792 4.772792 0.1239675 0.003433 0.000025 5.541957 5.538549 5.538524 5.538524 0.1466804 0.004389 0.000054 6.343615 6.339281 6.339226 6.339226 0.1735546 0.005598 0.000089 7.169563 7.164055 7.163965 7.163965 0.2053525 0.007119 0.000127 8.012291 8.005299 8.005172 8.005172 0.2429764 0.009028 0.000160 8.866468 8.857600 8.857440 8.857440 0.2874935 0.011420 0.000182 9.724334 9.713097 9.712915 9.712915 0.3401670 0.014419 0.000188 10.567897 10.553666 10.553478 10.553478 0.4024910 0.018189 0.000177 11.360002 11.341990 11.341813 11.341813 0.4762337 0.022946 0.000159 12.038583 12.015796 12.015637 12.015637 0.5634874 0.028977 0.000159 12.519183 12.490365 12.490206 12.490206 0.6667272 0.036644 0.000206 12.708749 12.672311 12.672105 12.672105 0.7888823 0.046380 0.000326 12.529327 12.483273 12.482947 12.482947 0.9334181 0.058686 0.000527 11.945500 11.887341 11.886814 11.886814 1.1044352 0.074128 0.000793 10.985601 10.912266 10.911473 10.911473 1.3067854 0.093349 0.001085 9.744950 9.652686 9.651601 9.651601 1.5462093 0.117101 0.001353 8.363642 8.247895 8.246541 8.246541 1.8294995 0.146290 0.001550 6.985934 6.841194 6.839644 6.839644 2.1646930 0.182003 0.001650 5.722951 5.542598 5.540948 5.540948 2.5612993 0.225427 0.001653 4.637028 4.413254 4.411601 4.411601 3.0305702 0.277618 0.001577 3.747651 3.471609 3.470032 3.470032 3.5858190 0.339096 0.001444 3.046569 2.708918 2.707473 2.707473 4.2427983 0.409286 0.001278 2.511323 2.103315 2.102037 2.102037 5.0201466 0.485892 0.001097 2.113643 1.628848 1.627750 1.627750 5.9399176 0.564360 0.000921 1.823719 1.260280 1.259360 1.259360 7.0282051 0.637750 0.000761 1.612311 0.975321 0.974560 0.974560 8.3158848 0.697432 0.000624 1.452204 0.755396 0.754772 0.754772 9.8394875 0.734785 0.000509 1.319903 0.585626 0.585118 0.585118 11.6422385 0.743606 0.000413 1.197599 0.454405 0.453992 0.453992 13.7752822 0.722199 0.000334 1.074681 0.352816 0.352482 0.352482 16.2991337 0.674016 0.000268 0.947801 0.274054 0.273785 0.273785 19.2853954 0.606448 0.000214 0.819158 0.212925 0.212711 0.212711 22.8187875 0.528467 0.000170 0.693746 0.165449 0.165279 0.165279 ============================= 4_C MP2 results # Total energies # With solvated electron(s) -304.89239118 # No solvated electrons -304.89086982 # VEBE (eV) 0.04140 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 20.263915 (Ang) 10.723198 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002011 -0.000134 3.390564 3.388419 3.388553 3.388553 0.0885483 0.002577 -0.000155 4.045869 4.043138 4.043292 4.043292 0.1047717 0.003297 -0.000175 4.760604 4.757132 4.757307 4.757307 0.1239675 0.004213 -0.000196 5.522158 5.517749 5.517944 5.517944 0.1466804 0.005376 -0.000218 6.317266 6.311673 6.311890 6.311890 0.1735546 0.006849 -0.000243 7.134627 7.127535 7.127778 7.127778 0.2053525 0.008711 -0.000277 7.966321 7.957332 7.957610 7.957610 0.2429764 0.011063 -0.000324 8.806726 8.795339 8.795663 8.795663 0.2874935 0.014032 -0.000388 9.648117 9.633697 9.634085 9.634085 0.3401670 0.017784 -0.000468 10.473151 10.454899 10.455367 10.455367 0.4024910 0.022532 -0.000549 11.246297 11.223216 11.223765 11.223765 0.4762337 0.028553 -0.000602 11.908388 11.879233 11.879835 11.879835 0.5634874 0.036194 -0.000577 12.379076 12.342305 12.342882 12.342882 0.6667272 0.045876 -0.000414 12.569823 12.523533 12.523947 12.523947 0.7888823 0.058070 -0.000074 12.405872 12.347728 12.347802 12.347802 0.9334181 0.073285 0.000448 11.851628 11.778791 11.778343 11.778343 1.1044352 0.092057 0.001104 10.930865 10.839912 10.838808 10.838808 1.3067854 0.114967 0.001795 9.731236 9.618063 9.616269 9.616269 1.5462093 0.142711 0.002406 8.385240 8.244934 8.242529 8.242529 1.8294995 0.176185 0.002845 7.032671 6.859331 6.856486 6.856486 2.1646930 0.216516 0.003068 5.784324 5.570876 5.567808 5.567808 2.5612993 0.264953 0.003086 4.705130 4.443262 4.440176 4.440176 3.0305702 0.322544 0.002937 3.818027 3.498420 3.495483 3.495483 3.5858190 0.389613 0.002669 3.117494 2.730550 2.727881 2.727881 4.2427983 0.465118 0.002332 2.582435 2.119649 2.117317 2.117317 5.0201466 0.546008 0.001971 2.184677 1.640641 1.638669 1.638669 5.9399176 0.626787 0.001625 1.893695 1.268533 1.266908 1.266908 7.0282051 0.699646 0.001319 1.679295 0.980968 0.979648 0.979648 8.3158848 0.755487 0.001062 1.513621 0.759197 0.758134 0.758134 9.8394875 0.785920 0.000853 1.373226 0.588159 0.587306 0.587306 11.6422385 0.785705 0.000684 1.241109 0.456088 0.455404 0.455404 13.7752822 0.754544 0.000547 1.107936 0.353940 0.353392 0.353392 16.2991337 0.697236 0.000436 0.971613 0.274813 0.274377 0.274377 19.2853954 0.622075 0.000347 0.835175 0.213447 0.213100 0.213100 22.8187875 0.538361 0.000274 0.703902 0.165815 0.165541 0.165541 ============================= 4_C LDA results # Total energies # With solvated electron(s) -303.53459260 # No solvated electrons -303.52136180 # VEBE (eV) 0.36003 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.057197 (Ang) 8.497100 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006336 -0.002155 3.391930 3.383439 3.385594 3.385594 0.0885483 0.007990 -0.002696 4.049688 4.039002 4.041698 4.041698 0.1047717 0.010047 -0.003354 4.768169 4.754769 4.758122 4.758122 0.1239675 0.012599 -0.004142 5.535037 5.518296 5.522438 5.522438 0.1466804 0.015765 -0.005074 6.337194 6.316356 6.321430 6.321430 0.1735546 0.019688 -0.006150 7.163288 7.137450 7.143600 7.143600 0.2053525 0.024551 -0.007359 8.005064 7.973154 7.980513 7.980513 0.2429764 0.030582 -0.008658 8.856272 8.817033 8.825691 8.825691 0.2874935 0.038063 -0.009962 9.708405 9.660381 9.670342 9.670342 0.3401670 0.047339 -0.011121 10.543513 10.485053 10.496174 10.496174 0.4024910 0.058825 -0.011908 11.326156 11.255423 11.267331 11.267331 0.4762337 0.072990 -0.012010 11.998395 11.913395 11.925405 11.925405 0.5634874 0.090332 -0.011071 12.482240 12.380837 12.391908 12.391908 0.6667272 0.111304 -0.008777 12.691734 12.571653 12.580430 12.580430 0.7888823 0.136211 -0.004995 12.553271 12.412065 12.417060 12.417060 0.9334181 0.165127 0.000083 12.029436 11.864392 11.864309 11.864309 1.1044352 0.197889 0.005875 11.139170 10.947156 10.941281 10.941281 1.3067854 0.234239 0.011495 9.964355 9.741611 9.730116 9.730116 1.5462093 0.274086 0.016030 8.633623 8.375568 8.359537 8.359537 1.8294995 0.317813 0.018871 7.286212 6.987270 6.968398 6.968398 2.1646930 0.366351 0.019882 6.034905 5.688436 5.668554 5.668554 2.5612993 0.420771 0.019316 4.947294 4.545839 4.526523 4.526523 3.0305702 0.481448 0.017605 4.048012 3.584169 3.566565 3.566565 3.5858190 0.547176 0.015199 3.331597 2.799620 2.784421 2.784421 4.2427983 0.614665 0.012513 2.775653 2.173500 2.160988 2.160988 5.0201466 0.678656 0.009892 2.350284 1.681521 1.671629 1.671629 5.9399176 0.732636 0.007581 2.024076 1.299020 1.291440 1.291440 7.0282051 0.769944 0.005699 1.767815 1.003571 0.997872 0.997872 8.3158848 0.785036 0.004257 1.556844 0.776065 0.771808 0.771808 9.8394875 0.774736 0.003192 1.372489 0.600944 0.597752 0.597752 11.6422385 0.739173 0.002417 1.202713 0.465957 0.463540 0.463540 13.7752822 0.681996 0.001852 1.041818 0.361674 0.359822 0.359822 16.2991337 0.609580 0.001432 0.889078 0.280931 0.279498 0.279498 19.2853954 0.529448 0.001114 0.746636 0.218302 0.217188 0.217188 22.8187875 0.448600 0.000870 0.617398 0.169667 0.168797 0.168797 ============================= 4_C B3LYP results # Total energies # With solvated electron(s) -305.74732722 # No solvated electrons -305.73791468 # VEBE (eV) 0.25613 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 17.589807 (Ang) 9.308121 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005614 -0.001965 3.402891 3.395311 3.397276 3.397276 0.0885483 0.007098 -0.002454 4.062252 4.052700 4.055154 4.055154 0.1047717 0.008947 -0.003044 4.782258 4.770267 4.773311 4.773311 0.1239675 0.011242 -0.003743 5.550494 5.535508 5.539251 5.539251 0.1466804 0.014083 -0.004556 6.353822 6.335183 6.339739 6.339739 0.1735546 0.017584 -0.005478 7.180918 7.157856 7.163334 7.163334 0.2053525 0.021884 -0.006484 8.023633 7.995265 8.001749 8.001749 0.2429764 0.027146 -0.007525 8.875876 8.841205 8.848730 8.848730 0.2874935 0.033560 -0.008513 9.729235 9.687162 9.695675 9.695675 0.3401670 0.041349 -0.009311 10.565587 10.514927 10.524238 10.524238 0.4024910 0.050774 -0.009723 11.348744 11.288247 11.297970 11.297970 0.4762337 0.062135 -0.009502 12.019237 11.947600 11.957102 11.957102 0.5634874 0.075770 -0.008392 12.496912 12.412750 12.421142 12.421142 0.6667272 0.092041 -0.006191 12.693803 12.595571 12.601762 12.601762 0.7888823 0.111296 -0.002873 12.535700 12.421531 12.424404 12.424404 0.9334181 0.133848 0.001334 11.987004 11.854490 11.853156 11.853156 1.1044352 0.159987 0.005910 11.070767 10.916690 10.910780 10.910780 1.3067854 0.190057 0.010152 9.873718 9.693813 9.683661 9.683661 1.5462093 0.224569 0.013386 8.528011 8.316828 8.303442 8.303442 1.8294995 0.264309 0.015210 7.173889 6.924790 6.909580 6.909580 2.1646930 0.310341 0.015600 5.922955 5.628213 5.612613 5.612613 2.5612993 0.363722 0.014821 4.840670 4.491768 4.476947 4.476947 3.0305702 0.424921 0.013258 3.949795 3.538132 3.524874 3.524874 3.5858190 0.493117 0.011281 3.243834 2.761999 2.750718 2.750718 4.2427983 0.565650 0.009200 2.700179 2.143729 2.134529 2.134529 5.0201466 0.637843 0.007247 2.289124 1.658527 1.651281 1.651281 5.9399176 0.703294 0.005568 1.979280 1.281554 1.275985 1.275985 7.0282051 0.754665 0.004221 1.740856 0.990412 0.986191 0.986191 8.3158848 0.784940 0.003191 1.547903 0.766154 0.762963 0.762963 9.8394875 0.789019 0.002424 1.380028 0.593433 0.591009 0.591009 11.6422385 0.765222 0.001858 1.223575 0.460211 0.458353 0.458353 13.7752822 0.716032 0.001436 1.071832 0.357236 0.355800 0.355800 16.2991337 0.647538 0.001116 0.923899 0.277477 0.276361 0.276361 19.2853954 0.567766 0.000871 0.782499 0.215603 0.214732 0.214732 22.8187875 0.484672 0.000680 0.651546 0.167554 0.166874 0.166874 ============================= 4_C BHLYP results # Total energies # With solvated electron(s) -305.56590305 # No solvated electrons -305.56201123 # VEBE (eV) 0.10590 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.919798 (Ang) 10.011922 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004217 -0.001385 3.403634 3.398032 3.399417 3.399417 0.0885483 0.005348 -0.001725 4.063019 4.055946 4.057671 4.057671 0.1047717 0.006763 -0.002132 4.783031 4.774135 4.776267 4.776267 0.1239675 0.008526 -0.002611 5.551291 5.540154 5.542765 5.542765 0.1466804 0.010711 -0.003164 6.354740 6.340865 6.344029 6.344029 0.1735546 0.013406 -0.003785 7.182187 7.164996 7.168782 7.168782 0.2053525 0.016711 -0.004455 8.025669 8.004503 8.008958 8.008958 0.2429764 0.020743 -0.005138 8.879295 8.853415 8.858552 8.858552 0.2874935 0.025639 -0.005769 9.734785 9.703377 9.709146 9.709146 0.3401670 0.031561 -0.006254 10.573921 10.536106 10.542360 10.542360 0.4024910 0.038706 -0.006457 11.359995 11.314832 11.321289 11.321289 0.4762337 0.047320 -0.006212 12.032427 11.978895 11.985107 11.985107 0.5634874 0.057714 -0.005348 12.509386 12.446324 12.451672 12.451672 0.6667272 0.070261 -0.003741 12.701067 12.627065 12.630806 12.630806 0.7888823 0.085393 -0.001388 12.532101 12.445320 12.446708 12.446708 0.9334181 0.103579 0.001532 11.967356 11.865309 11.863777 11.863777 1.1044352 0.125334 0.004656 11.032332 10.911654 10.906998 10.906998 1.3067854 0.151241 0.007501 9.817374 9.673634 9.666133 9.666133 1.5462093 0.182016 0.009621 8.457821 8.285426 8.275805 8.275805 1.8294995 0.218569 0.010756 7.095435 6.887622 6.876865 6.876865 2.1646930 0.262002 0.010905 5.841527 5.590430 5.579525 5.579525 2.5612993 0.313412 0.010263 4.760240 4.457091 4.446829 4.446829 3.0305702 0.373463 0.009107 3.872962 3.508605 3.499499 3.499499 3.5858190 0.441793 0.007700 3.172379 2.738286 2.730586 2.730586 4.2427983 0.516406 0.006254 2.635714 2.125562 2.119308 2.119308 5.0201466 0.593268 0.004923 2.233466 1.645122 1.640198 1.640198 5.9399176 0.666254 0.003795 1.934380 1.271921 1.268126 1.268126 7.0282051 0.727678 0.002897 1.708364 0.983584 0.980686 0.980686 8.3158848 0.769504 0.002212 1.528602 0.761309 0.759097 0.759097 9.8394875 0.785182 0.001699 1.373432 0.589949 0.588250 0.588250 11.6422385 0.771566 0.001315 1.227900 0.457650 0.456335 0.456335 13.7752822 0.730065 0.001025 1.084351 0.355311 0.354286 0.354286 16.2991337 0.666337 0.000801 0.941539 0.276004 0.275202 0.275202 19.2853954 0.588595 0.000628 0.802429 0.214462 0.213834 0.213834 22.8187875 0.505388 0.000491 0.671560 0.166664 0.166173 0.166173 ============================= 4_D HF results # Total energies # With solvated electron(s) -304.09622082 # No solvated electrons -304.08997711 # VEBE (eV) 0.16990 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.229153 (Ang) 8.588095 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003571 -0.000309 3.399135 3.395255 3.395564 3.395564 0.0885483 0.004573 -0.000357 4.057199 4.052269 4.052626 4.052626 0.1047717 0.005845 -0.000403 4.775625 4.769377 4.769780 4.769780 0.1239675 0.007454 -0.000447 5.542106 5.534206 5.534653 5.534653 0.1466804 0.009476 -0.000487 6.343754 6.333791 6.334278 6.334278 0.1735546 0.012004 -0.000525 7.169695 7.157166 7.157691 7.157691 0.2053525 0.015149 -0.000564 8.012449 7.996736 7.997299 7.997299 0.2429764 0.019041 -0.000609 8.866731 8.847081 8.847690 8.847690 0.2874935 0.023844 -0.000662 9.724870 9.700364 9.701026 9.701026 0.3401670 0.029770 -0.000718 10.569016 10.538528 10.539246 10.539246 0.4024910 0.037099 -0.000751 11.362241 11.324391 11.325142 11.325142 0.4762337 0.046211 -0.000706 12.042839 11.995922 11.996628 11.996628 0.5634874 0.057601 -0.000501 12.526930 12.468828 12.469329 12.469329 0.6667272 0.071872 -0.000045 12.722361 12.650444 12.650489 12.650489 0.7888823 0.089683 0.000712 12.552404 12.463433 12.462721 12.462721 0.9334181 0.111692 0.001734 11.982805 11.872847 11.871113 11.871113 1.1044352 0.138515 0.002881 11.042024 10.906390 10.903509 10.903509 1.3067854 0.170772 0.003952 9.823620 9.656800 9.652848 9.652848 1.5462093 0.209159 0.004757 8.464700 8.260298 8.255541 8.255541 1.8294995 0.254449 0.005182 7.107239 6.857972 6.852790 6.852790 2.1646930 0.307351 0.005222 5.861865 5.559736 5.554514 5.554514 2.5612993 0.368159 0.004957 4.791374 4.428172 4.423216 4.423216 3.0305702 0.436243 0.004498 3.915118 3.483373 3.478874 3.478874 3.5858190 0.509519 0.003948 3.223228 2.717656 2.713709 2.713709 4.2427983 0.584089 0.003376 2.690310 2.109596 2.106220 2.106220 5.0201466 0.654287 0.002828 2.284758 1.633299 1.630471 1.630471 5.9399176 0.713238 0.002333 1.974332 1.263427 1.261094 1.261094 7.0282051 0.753949 0.001902 1.729588 0.977541 0.975639 0.975639 8.3158848 0.770739 0.001536 1.526139 0.756936 0.755400 0.755400 9.8394875 0.760658 0.001231 1.346077 0.586650 0.585419 0.585419 11.6422385 0.724432 0.000979 1.178485 0.455032 0.454053 0.454053 13.7752822 0.666454 0.000774 1.018826 0.353147 0.352372 0.352372 16.2991337 0.593688 0.000609 0.867257 0.274177 0.273568 0.273568 19.2853954 0.513935 0.000477 0.726374 0.212916 0.212440 0.212440 22.8187875 0.434157 0.000372 0.599152 0.165367 0.164995 0.164995 ============================= 4_D MP2 results # Total energies # With solvated electron(s) -304.88627626 # No solvated electrons -304.87721064 # VEBE (eV) 0.24669 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.037086 (Ang) 7.428103 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004926 -0.000663 3.391676 3.386087 3.386750 3.386750 0.0885483 0.006289 -0.000798 4.047252 4.040166 4.040963 4.040963 0.1047717 0.008014 -0.000949 4.762319 4.753356 4.754305 4.754305 0.1239675 0.010190 -0.001119 5.524277 5.512967 5.514086 5.514086 0.1466804 0.012929 -0.001309 6.319887 6.305649 6.306958 6.306958 0.1735546 0.016361 -0.001523 7.137880 7.119995 7.121518 7.121518 0.2053525 0.020650 -0.001765 7.970389 7.947975 7.949739 7.949739 0.2429764 0.025994 -0.002035 8.811877 8.783848 8.785883 8.785883 0.2874935 0.032642 -0.002324 9.654741 9.619775 9.622099 9.622099 0.3401670 0.040910 -0.002604 10.481823 10.438309 10.440913 10.440913 0.4024910 0.051203 -0.002809 11.257868 11.203856 11.206665 11.206665 0.4762337 0.064042 -0.002818 11.924124 11.857264 11.860082 11.860082 0.5634874 0.080060 -0.002470 12.400887 12.318357 12.320827 12.320827 0.6667272 0.099971 -0.001598 12.600598 12.499029 12.500627 12.500627 0.7888823 0.124480 -0.000111 12.449819 12.325228 12.325339 12.325339 0.9334181 0.154171 0.001919 11.914194 11.761942 11.760023 11.760023 1.1044352 0.189476 0.004222 11.017628 10.832374 10.828152 10.828152 1.3067854 0.230756 0.006402 9.845858 9.621504 9.615102 9.615102 1.5462093 0.278447 0.008080 8.528064 8.257696 8.249616 8.249616 1.8294995 0.333078 0.009036 7.201298 6.877256 6.868220 6.868220 2.1646930 0.395034 0.009253 5.975327 5.589546 5.580293 5.580293 2.5612993 0.464049 0.008874 4.914898 4.459724 4.450849 4.450849 3.0305702 0.538543 0.008102 4.041950 3.511509 3.503406 3.503406 3.5858190 0.615060 0.007123 3.348258 2.740320 2.733198 2.733198 4.2427983 0.688135 0.006075 2.808744 2.126683 2.120609 2.120609 5.0201466 0.750824 0.005058 2.391383 1.645617 1.640559 1.640559 5.9399176 0.795878 0.004136 2.063773 1.272031 1.267894 1.267894 7.0282051 0.817279 0.003339 1.797352 0.983411 0.980072 0.980072 8.3158848 0.811649 0.002670 1.569854 0.760876 0.758206 0.758206 9.8394875 0.779093 0.002120 1.366244 0.589271 0.587151 0.587151 11.6422385 0.723242 0.001674 1.178346 0.456777 0.455103 0.455103 13.7752822 0.650441 0.001316 1.003447 0.354322 0.353006 0.353006 16.2991337 0.568307 0.001030 0.842261 0.274984 0.273954 0.273954 19.2853954 0.484149 0.000803 0.696828 0.213483 0.212679 0.212679 22.8187875 0.403772 0.000626 0.568921 0.165774 0.165149 0.165149 ============================= 4_D LDA results # Total energies # With solvated electron(s) -303.52404155 # No solvated electrons -303.49950819 # VEBE (eV) 0.66759 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.122925 (Ang) 6.415173 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009275 -0.002972 3.393171 3.380924 3.383896 3.383896 0.0885483 0.011712 -0.003704 4.051208 4.035792 4.039496 4.039496 0.1047717 0.014745 -0.004587 4.770017 4.750685 4.755272 4.755272 0.1239675 0.018510 -0.005640 5.537272 5.513122 5.518762 5.518762 0.1466804 0.023170 -0.006874 6.339885 6.309840 6.316715 6.316715 0.1735546 0.028927 -0.008293 7.166524 7.129303 7.137597 7.137597 0.2053525 0.036023 -0.009878 8.008961 7.963059 7.972937 7.972937 0.2429764 0.044753 -0.011572 8.860988 8.804662 8.816235 8.816235 0.2874935 0.055473 -0.013261 9.714153 9.645419 9.658680 9.658680 0.3401670 0.068612 -0.014741 10.550591 10.467238 10.481979 10.481979 0.4024910 0.084674 -0.015696 11.334981 11.234611 11.250307 11.250307 0.4762337 0.104232 -0.015683 12.009598 11.889683 11.905366 11.905366 0.5634874 0.127881 -0.014191 12.496858 12.354786 12.368977 12.368977 0.6667272 0.156129 -0.010764 12.711579 12.544686 12.555450 12.555450 0.7888823 0.189228 -0.005230 12.581380 12.386922 12.392152 12.392152 0.9334181 0.227031 0.002072 12.070142 11.845183 11.843111 11.843111 1.1044352 0.269035 0.010212 11.196998 10.938175 10.927963 10.927963 1.3067854 0.314676 0.017865 10.041757 9.744946 9.727081 9.727081 1.5462093 0.363666 0.023766 8.729328 8.389428 8.365662 8.365662 1.8294995 0.416089 0.027172 7.395797 7.006880 6.979708 6.979708 2.1646930 0.472132 0.028037 6.152755 5.708660 5.680623 5.680623 2.5612993 0.531455 0.026834 5.067858 4.563237 4.536403 4.536403 3.0305702 0.592409 0.024239 4.165599 3.597430 3.573190 3.573190 3.5858190 0.651534 0.020891 3.439539 2.808896 2.788006 2.788006 4.2427983 0.703748 0.017313 2.866024 2.179588 2.162276 2.162276 5.0201466 0.743296 0.013899 2.414723 1.685326 1.671426 1.671426 5.9399176 0.765102 0.010901 2.055502 1.301300 1.290399 1.290399 7.0282051 0.765940 0.008424 1.762368 1.004851 0.996427 0.996427 8.3158848 0.745019 0.006460 1.515213 0.776654 0.770193 0.770193 9.8394875 0.703964 0.004940 1.300033 0.601010 0.596069 0.596069 11.6422385 0.646419 0.003777 1.108252 0.465610 0.461833 0.461833 13.7752822 0.577446 0.002889 0.935576 0.361020 0.358130 0.358130 16.2991337 0.502723 0.002212 0.780594 0.280084 0.277871 0.277871 19.2853954 0.427650 0.001696 0.643326 0.217373 0.215677 0.215677 22.8187875 0.356579 0.001302 0.524022 0.168745 0.167443 0.167443 ============================= 4_D B3LYP results # Total energies # With solvated electron(s) -305.74268581 # No solvated electrons -305.72310480 # VEBE (eV) 0.53283 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.574651 (Ang) 7.183393 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008821 -0.002899 3.404305 3.392584 3.395483 3.395483 0.0885483 0.011164 -0.003606 4.064000 4.049230 4.052836 4.052836 0.1047717 0.014084 -0.004452 4.784404 4.765869 4.770321 4.770321 0.1239675 0.017707 -0.005448 5.553116 5.529961 5.535409 5.535409 0.1466804 0.022180 -0.006599 6.357011 6.328232 6.334831 6.334831 0.1735546 0.027674 -0.007894 7.184787 7.149219 7.157113 7.157113 0.2053525 0.034381 -0.009298 8.028322 7.984643 7.993941 7.993941 0.2429764 0.042524 -0.010741 8.881571 8.828305 8.839046 8.839046 0.2874935 0.052355 -0.012097 9.736181 9.671729 9.683826 9.683826 0.3401670 0.064164 -0.013166 10.574117 10.496787 10.509953 10.509953 0.4024910 0.078291 -0.013661 11.359325 11.267373 11.281034 11.281034 0.4762337 0.095134 -0.013208 12.032562 11.924220 11.937428 11.937428 0.5634874 0.115144 -0.011407 12.514095 12.387544 12.398951 12.398951 0.6667272 0.138777 -0.007946 12.716731 12.570008 12.577954 12.577954 0.7888823 0.166400 -0.002788 12.567450 12.398262 12.401050 12.401050 0.9334181 0.198205 0.003667 12.031889 11.837351 11.833684 11.833684 1.1044352 0.234245 0.010549 11.133270 10.909574 10.899025 10.899025 1.3067854 0.274623 0.016729 9.956347 9.698453 9.681724 9.681724 1.5462093 0.319653 0.021208 8.629758 8.331313 8.310104 8.310104 1.8294995 0.369804 0.023479 7.290813 6.944488 6.921009 6.921009 2.1646930 0.425377 0.023623 6.050028 5.648275 5.624651 5.624651 2.5612993 0.485997 0.022138 4.972885 4.509026 4.486888 4.486888 3.0305702 0.550038 0.019649 4.081818 3.551429 3.531780 3.531780 3.5858190 0.614240 0.016704 3.369058 2.771521 2.754818 2.754818 4.2427983 0.673822 0.013717 2.810335 2.150230 2.136513 2.136513 5.0201466 0.723154 0.010966 2.375032 1.662843 1.651877 1.651877 5.9399176 0.756811 0.008605 2.032584 1.284379 1.275774 1.275774 7.0282051 0.770605 0.006679 1.756156 0.992231 0.985552 0.985552 8.3158848 0.762312 0.005159 1.524412 0.767260 0.762100 0.762100 9.8394875 0.732026 0.003979 1.322040 0.593993 0.590015 0.590015 11.6422385 0.682204 0.003067 1.139474 0.460338 0.457270 0.457270 13.7752822 0.617378 0.002364 0.972047 0.357033 0.354669 0.354669 16.2991337 0.543412 0.001821 0.818644 0.277053 0.275232 0.275232 19.2853954 0.466415 0.001404 0.680071 0.215059 0.213656 0.213656 22.8187875 0.391667 0.001082 0.557558 0.166973 0.165891 0.165891 ============================= 4_D BHLYP results # Total energies # With solvated electron(s) -305.56066426 # No solvated electrons -305.54771917 # VEBE (eV) 0.35225 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.991165 (Ang) 7.403803 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007570 -0.002386 3.405234 3.395279 3.397664 3.397664 0.0885483 0.009600 -0.002960 4.065003 4.052443 4.055403 4.055403 0.1047717 0.012137 -0.003643 4.785476 4.769696 4.773339 4.773339 0.1239675 0.015291 -0.004442 5.554290 5.534556 5.538998 5.538998 0.1466804 0.019190 -0.005358 6.358400 6.333852 6.339210 6.339210 0.1735546 0.023978 -0.006376 7.186642 7.156287 7.162663 7.162663 0.2053525 0.029818 -0.007466 8.031086 7.993801 8.001268 8.001268 0.2429764 0.036893 -0.008565 8.885894 8.840436 8.849002 8.849002 0.2874935 0.045408 -0.009567 9.742860 9.687885 9.697452 9.697452 0.3401670 0.055606 -0.010309 10.583877 10.517962 10.528271 10.528271 0.4024910 0.067780 -0.010561 11.372407 11.294066 11.304627 11.304627 0.4762337 0.082297 -0.010034 12.048146 11.955815 11.965849 11.965849 0.5634874 0.099611 -0.008423 12.529742 12.421708 12.430131 12.430131 0.6667272 0.120241 -0.005506 12.728206 12.602459 12.607965 12.607965 0.7888823 0.144704 -0.001291 12.569363 12.423368 12.424659 12.424659 0.9334181 0.173438 0.003871 12.019268 11.849701 11.845830 11.845830 1.1044352 0.206815 0.009269 11.103555 10.906009 10.896740 10.896740 1.3067854 0.245243 0.014012 9.910665 9.679434 9.665422 9.665422 1.5462093 0.289270 0.017338 8.572617 8.300685 8.283347 8.283347 1.8294995 0.339489 0.018880 7.228435 6.907825 6.888946 6.888946 2.1646930 0.396235 0.018741 5.988416 5.610922 5.592181 5.592181 2.5612993 0.459116 0.017348 4.916613 4.474846 4.457497 4.457497 3.0305702 0.526480 0.015222 4.033766 3.522507 3.507286 3.507286 3.5858190 0.595027 0.012810 3.330710 2.748493 2.735683 2.735683 4.2427983 0.659834 0.010436 2.782172 2.132773 2.122337 2.122337 5.0201466 0.714922 0.008301 2.356740 1.650119 1.641819 1.641819 5.9399176 0.754267 0.006501 2.023130 1.275364 1.268863 1.268863 7.0282051 0.772954 0.005051 1.753846 0.985943 0.980892 0.980892 8.3158848 0.768143 0.003914 1.527112 0.762883 0.758969 0.758969 9.8394875 0.739652 0.003032 1.327543 0.590923 0.587891 0.587891 11.6422385 0.690094 0.002348 1.145900 0.458154 0.455806 0.455806 13.7752822 0.624467 0.001817 0.978109 0.355459 0.353642 0.353642 16.2991337 0.549182 0.001406 0.823682 0.275906 0.274500 0.274500 19.2853954 0.470788 0.001087 0.683917 0.214216 0.213129 0.213129 22.8187875 0.394821 0.000840 0.560329 0.166348 0.165508 0.165508 ============================= 4_E HF results # Total energies # With solvated electron(s) -304.09487548 # No solvated electrons -304.09022080 # VEBE (eV) 0.12666 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.772774 (Ang) 8.875766 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003142 -0.000214 3.399002 3.395646 3.395860 3.395860 0.0885483 0.004028 -0.000241 4.057037 4.052767 4.053008 4.053008 0.1047717 0.005156 -0.000264 4.775430 4.770010 4.770275 4.770275 0.1239675 0.006584 -0.000282 5.541875 5.535009 5.535291 5.535291 0.1466804 0.008385 -0.000293 6.343485 6.334807 6.335100 6.335100 0.1735546 0.010645 -0.000301 7.169391 7.158445 7.158746 7.158746 0.2053525 0.013464 -0.000309 8.012111 7.998338 7.998647 7.998647 0.2429764 0.016969 -0.000324 8.866366 8.849074 8.849398 8.849398 0.2874935 0.021314 -0.000353 9.724483 9.702816 9.703169 9.703169 0.3401670 0.026702 -0.000393 10.568601 10.541506 10.541899 10.541899 0.4024910 0.033400 -0.000430 11.361769 11.327939 11.328369 11.328369 0.4762337 0.041770 -0.000419 12.042228 12.000039 12.000458 12.000458 0.5634874 0.052280 -0.000293 12.525988 12.473415 12.473708 12.473708 0.6667272 0.065500 0.000024 12.720700 12.655224 12.655200 12.655200 0.7888823 0.082071 0.000583 12.549348 12.467860 12.467277 12.467277 0.9334181 0.102643 0.001364 11.977380 11.876101 11.874737 11.874737 1.1044352 0.127848 0.002270 11.033200 10.907622 10.905352 10.905352 1.3067854 0.158334 0.003150 9.810814 9.655631 9.652480 9.652480 1.5462093 0.194817 0.003848 8.448113 8.257144 8.253296 8.253296 1.8294995 0.238130 0.004261 7.087675 6.853805 6.849545 6.849545 2.1646930 0.289116 0.004364 5.840278 5.555527 5.551163 5.551163 2.5612993 0.348312 0.004206 4.768638 4.424532 4.420326 4.420326 3.0305702 0.415445 0.003868 3.892088 3.480511 3.476643 3.476643 3.5858190 0.488871 0.003431 3.200932 2.715492 2.712061 2.712061 4.2427983 0.565150 0.002955 2.670113 2.107918 2.104963 2.104963 5.0201466 0.638926 0.002487 2.268368 1.631929 1.629442 1.629442 5.9399176 0.703272 0.002057 1.963517 1.262302 1.260245 1.260245 7.0282051 0.750612 0.001680 1.725615 0.976684 0.975003 0.975003 8.3158848 0.774193 0.001361 1.529207 0.756375 0.755015 0.755015 9.8394875 0.769842 0.001095 1.355112 0.586365 0.585270 0.585270 11.6422385 0.737382 0.000876 1.191461 0.454955 0.454079 0.454079 13.7752822 0.680950 0.000697 1.033448 0.353194 0.352498 0.352498 16.2991337 0.607879 0.000551 0.881609 0.274281 0.273730 0.273730 19.2853954 0.526647 0.000434 0.739245 0.213031 0.212598 0.212598 22.8187875 0.444887 0.000340 0.610019 0.165472 0.165132 0.165132 ============================= 4_E MP2 results # Total energies # With solvated electron(s) -304.88464119 # No solvated electrons -304.87759218 # VEBE (eV) 0.19181 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 15.006704 (Ang) 7.941203 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004237 -0.000499 3.391368 3.386632 3.387131 3.387131 0.0885483 0.005416 -0.000595 4.046870 4.040858 4.041454 4.041454 0.1047717 0.006912 -0.000702 4.761847 4.754233 4.754936 4.754936 0.1239675 0.008804 -0.000822 5.523701 5.514075 5.514897 5.514897 0.1466804 0.011191 -0.000955 6.319187 6.307042 6.307997 6.307997 0.1735546 0.014191 -0.001107 7.137037 7.121739 7.122846 7.122846 0.2053525 0.017952 -0.001283 7.969377 7.950143 7.951425 7.951425 0.2429764 0.022656 -0.001488 8.810664 8.786520 8.788008 8.788008 0.2874935 0.028533 -0.001721 9.653283 9.623029 9.624750 9.624750 0.3401670 0.035878 -0.001962 10.480051 10.442211 10.444173 10.444173 0.4024910 0.045069 -0.002163 11.255671 11.208439 11.210602 11.210602 0.4762337 0.056597 -0.002227 11.921316 11.862492 11.864719 11.864719 0.5634874 0.071062 -0.002019 12.397154 12.324073 12.326092 12.326092 0.6667272 0.089150 -0.001394 12.595416 12.504872 12.506266 12.506266 0.7888823 0.111560 -0.000263 12.442373 12.330550 12.330813 12.330813 0.9334181 0.138900 0.001335 11.903383 11.765818 11.764483 11.764483 1.1044352 0.171656 0.003206 11.002339 10.833889 10.830683 10.830683 1.3067854 0.210233 0.005039 9.825489 9.620296 9.615257 9.615257 1.5462093 0.255096 0.006520 8.502873 8.254297 8.247777 8.247777 1.8294995 0.306841 0.007438 7.172193 6.872790 6.865353 6.865353 2.1646930 0.366056 0.007748 5.943405 5.585098 5.577350 5.577350 2.5612993 0.432859 0.007543 4.881254 4.455939 4.448395 4.448395 3.0305702 0.506224 0.006975 4.007831 3.508582 3.501607 3.501607 3.5858190 0.583373 0.006193 3.315325 2.738145 2.731952 2.731952 4.2427983 0.659517 0.005321 2.779233 2.125037 2.119717 2.119717 5.0201466 0.728146 0.004452 2.368011 1.644316 1.639864 1.639864 5.9399176 0.781904 0.003650 2.049255 1.271001 1.267351 1.267351 7.0282051 0.813898 0.002952 1.793608 0.982661 0.979709 0.979709 8.3158848 0.819197 0.002365 1.577249 0.760417 0.758051 0.758051 9.8394875 0.796136 0.001884 1.383321 0.589069 0.587185 0.587185 11.6422385 0.746992 0.001494 1.202258 0.456759 0.455266 0.455266 13.7752822 0.677605 0.001179 1.030831 0.354406 0.353227 0.353227 16.2991337 0.595926 0.000927 0.870104 0.275106 0.274179 0.274179 19.2853954 0.510091 0.000727 0.722969 0.213605 0.212878 0.212878 22.8187875 0.426824 0.000568 0.592135 0.165880 0.165311 0.165311 ============================= 4_E LDA results # Total energies # With solvated electron(s) -303.52404936 # No solvated electrons -303.50260985 # VEBE (eV) 0.58340 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.097992 (Ang) 6.931156 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008403 -0.002715 3.392670 3.381552 3.384267 3.384267 0.0885483 0.010618 -0.003386 4.050584 4.036580 4.039966 4.039966 0.1047717 0.013379 -0.004196 4.769245 4.751670 4.755866 4.755866 0.1239675 0.016810 -0.005164 5.536326 5.514352 5.519516 5.519516 0.1466804 0.021063 -0.006302 6.338738 6.311373 6.317675 6.317675 0.1735546 0.026326 -0.007615 7.165149 7.131208 7.138823 7.138823 0.2053525 0.032825 -0.009089 8.007332 7.965417 7.974507 7.974507 0.2429764 0.040841 -0.010675 8.859082 8.807566 8.818241 8.818241 0.2874935 0.050716 -0.012271 9.711948 9.648961 9.661232 9.661232 0.3401670 0.062867 -0.013692 10.548057 10.471498 10.485190 10.485190 0.4024910 0.077798 -0.014650 11.332077 11.239629 11.254279 11.254279 0.4762337 0.096089 -0.014742 12.006245 11.895414 11.910156 11.910156 0.5634874 0.118365 -0.013493 12.492901 12.361043 12.374536 12.374536 0.6667272 0.145187 -0.010481 12.706715 12.551047 12.561528 12.561528 0.7888823 0.176886 -0.005529 12.575062 12.392647 12.398176 12.398176 0.9334181 0.213408 0.001084 12.061553 11.849229 11.848145 11.848145 1.1044352 0.254308 0.008550 11.185283 10.939525 10.930975 10.930975 1.3067854 0.298957 0.015680 10.026518 9.743241 9.727561 9.727561 1.5462093 0.346895 0.021288 8.710939 8.385332 8.364044 8.364044 1.8294995 0.398114 0.024632 7.375166 7.001683 6.977051 6.977051 2.1646930 0.452973 0.025610 6.130892 5.703530 5.677919 5.677919 2.5612993 0.511545 0.024632 5.045748 4.558835 4.534203 4.534203 3.0305702 0.572692 0.022314 4.144345 3.593967 3.571653 3.571653 3.5858190 0.633462 0.019257 3.420514 2.806308 2.787052 2.787052 4.2427983 0.689217 0.015959 2.850942 2.177684 2.161725 2.161725 5.0201466 0.734437 0.012800 2.405556 1.683918 1.671118 1.671118 5.9399176 0.763845 0.010021 2.054111 1.300287 1.290266 1.290266 7.0282051 0.773400 0.007730 1.769876 1.004206 0.996477 0.996477 8.3158848 0.760969 0.005920 1.531411 0.776363 0.770442 0.770442 9.8394875 0.726740 0.004528 1.323235 0.601023 0.596495 0.596495 11.6422385 0.673379 0.003467 1.135751 0.465839 0.462371 0.462371 13.7752822 0.605742 0.002660 0.964449 0.361367 0.358707 0.358707 16.2991337 0.529991 0.002044 0.808417 0.280470 0.278425 0.278425 19.2853954 0.452345 0.001574 0.668517 0.217745 0.216172 0.216172 22.8187875 0.377960 0.001213 0.545824 0.169076 0.167864 0.167864 ============================= 4_E B3LYP results # Total energies # With solvated electron(s) -305.74106876 # No solvated electrons -305.72429575 # VEBE (eV) 0.45642 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.338292 (Ang) 7.587494 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007965 -0.002648 3.403790 3.393177 3.395825 3.395825 0.0885483 0.010086 -0.003296 4.063360 4.049978 4.053274 4.053274 0.1047717 0.012734 -0.004072 4.783614 4.766808 4.770880 4.770880 0.1239675 0.016023 -0.004988 5.552148 5.531138 5.536125 5.536125 0.1466804 0.020089 -0.006048 6.355836 6.329698 6.335746 6.335746 0.1735546 0.025091 -0.007246 7.183372 7.151035 7.158281 7.158281 0.2053525 0.031209 -0.008550 8.026636 7.986877 7.995427 7.995427 0.2429764 0.038653 -0.009899 8.879579 8.831028 8.840927 8.840927 0.2874935 0.047665 -0.011179 9.733850 9.675007 9.686186 9.686186 0.3401670 0.058528 -0.012209 10.571409 10.500672 10.512881 10.512881 0.4024910 0.071581 -0.012727 11.356190 11.271882 11.284609 11.284609 0.4762337 0.087224 -0.012394 12.028920 11.929302 11.941696 11.941696 0.5634874 0.105924 -0.010840 12.509798 12.393034 12.403874 12.403874 0.6667272 0.128163 -0.007778 12.711483 12.575542 12.583320 12.583320 0.7888823 0.154362 -0.003160 12.560717 12.403195 12.406355 12.406355 0.9334181 0.184782 0.002674 12.022869 11.840761 11.838087 11.838087 1.1044352 0.219537 0.008968 11.121118 10.910549 10.901581 10.901581 1.3067854 0.258714 0.014715 9.940660 9.696661 9.681946 9.681946 1.5462093 0.302543 0.018984 8.610903 8.327343 8.308360 8.308360 1.8294995 0.351469 0.021256 7.269726 6.939513 6.918257 6.918257 2.1646930 0.405973 0.021556 6.027800 5.643383 5.621827 5.621827 2.5612993 0.466046 0.020308 4.950590 4.504852 4.484544 4.484544 3.0305702 0.530516 0.018082 4.060602 3.548168 3.530086 3.530086 3.5858190 0.596580 0.015395 3.350268 2.769083 2.753688 2.753688 4.2427983 0.659841 0.012643 2.795590 2.148391 2.135749 2.135749 5.0201466 0.714835 0.010097 2.366145 1.661407 1.651310 1.651310 5.9399176 0.755871 0.007910 2.031220 1.283259 1.275349 1.275349 7.0282051 0.777927 0.006130 1.763233 0.991435 0.985305 0.985305 8.3158848 0.777488 0.004731 1.539565 0.766807 0.762077 0.762077 9.8394875 0.753317 0.003651 1.343523 0.593857 0.590206 0.590206 11.6422385 0.707025 0.002820 1.164644 0.460439 0.457619 0.457619 13.7752822 0.643052 0.002181 0.998147 0.357276 0.355095 0.355095 16.2991337 0.567803 0.001687 0.843469 0.277353 0.275665 0.275665 19.2853954 0.488203 0.001306 0.702258 0.215360 0.214055 0.214055 22.8187875 0.410292 0.001011 0.576527 0.167246 0.166235 0.166235 ============================= 4_E BHLYP results # Total energies # With solvated electron(s) -305.55924607 # No solvated electrons -305.54870726 # VEBE (eV) 0.28678 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.793743 (Ang) 7.828509 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006796 -0.002153 3.404781 3.395832 3.397985 3.397985 0.0885483 0.008625 -0.002673 4.064441 4.053144 4.055816 4.055816 0.1047717 0.010914 -0.003291 4.784784 4.770579 4.773870 4.773870 0.1239675 0.013763 -0.004017 5.553445 5.535665 5.539681 5.539681 0.1466804 0.017290 -0.004849 6.357378 6.335238 6.340087 6.340087 0.1735546 0.021628 -0.005779 7.185417 7.158010 7.163789 7.163789 0.2053525 0.026929 -0.006778 8.029634 7.995927 8.002705 8.002705 0.2429764 0.033363 -0.007792 8.884189 8.843034 8.850826 8.850826 0.2874935 0.041128 -0.008727 9.740875 9.691020 9.699747 9.699747 0.3401670 0.050458 -0.009436 10.581579 10.521685 10.531121 10.531121 0.4024910 0.061641 -0.009713 11.369746 11.298392 11.308105 11.308105 0.4762337 0.075041 -0.009294 12.045033 11.960698 11.969992 11.969992 0.5634874 0.091114 -0.007903 12.526001 12.426984 12.434887 12.434887 0.6667272 0.110389 -0.005337 12.723501 12.607775 12.613112 12.613112 0.7888823 0.133411 -0.001591 12.563100 12.428098 12.429689 12.429689 0.9334181 0.160667 0.003034 12.010585 11.852952 11.849918 11.849918 1.1044352 0.192570 0.007927 11.091548 10.906905 10.898978 10.898978 1.3067854 0.229529 0.012300 9.894880 9.677651 9.665351 9.665351 1.5462093 0.272048 0.015450 8.553373 8.296774 8.281325 8.281325 1.8294995 0.320738 0.017005 7.206639 6.902907 6.885901 6.885901 2.1646930 0.376116 0.017017 5.965152 5.606053 5.589036 5.589036 2.5612993 0.438140 0.015846 4.892956 4.470661 4.454815 4.454815 3.0305702 0.505603 0.013958 4.010859 3.519213 3.505256 3.505256 3.5858190 0.575683 0.011771 3.309914 2.746002 2.734231 2.734231 4.2427983 0.643885 0.009595 2.765154 2.130865 2.121270 2.121270 5.0201466 0.704451 0.007628 2.345422 1.648599 1.640972 1.640972 5.9399176 0.751150 0.005967 2.019334 1.274150 1.268183 1.268183 7.0282051 0.778280 0.004631 1.758693 0.985045 0.980414 0.980414 8.3158848 0.781716 0.003588 1.540450 0.762321 0.758733 0.758733 9.8394875 0.759908 0.002783 1.347795 0.590670 0.587887 0.587887 11.6422385 0.714519 0.002161 1.170494 0.458136 0.455975 0.455975 13.7752822 0.650331 0.001679 1.004236 0.355584 0.353905 0.353905 16.2991337 0.574207 0.001304 0.848997 0.276095 0.274790 0.274790 19.2853954 0.493476 0.001012 0.706880 0.214416 0.213404 0.213404 22.8187875 0.414451 0.000785 0.580198 0.166532 0.165747 0.165747 ============================= 4_F HF results # Total energies # With solvated electron(s) -304.09518184 # No solvated electrons -304.08824146 # VEBE (eV) 0.18886 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.600951 (Ang) 8.784841 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003237 -0.000239 3.398639 3.395163 3.395402 3.395402 0.0885483 0.004147 -0.000271 4.056563 4.052145 4.052416 4.052416 0.1047717 0.005303 -0.000300 4.774808 4.769205 4.769506 4.769506 0.1239675 0.006767 -0.000325 5.541054 5.533962 5.534287 5.534287 0.1466804 0.008612 -0.000346 6.342396 6.333438 6.333784 6.333784 0.1735546 0.010927 -0.000365 7.167941 7.156648 7.157014 7.157014 0.2053525 0.013817 -0.000388 8.010181 7.995976 7.996364 7.996364 0.2429764 0.017412 -0.000422 8.863812 8.845977 8.846399 8.846399 0.2874935 0.021876 -0.000472 9.721140 9.698793 9.699264 9.699264 0.3401670 0.027417 -0.000535 10.564308 10.536356 10.536891 10.536891 0.4024910 0.034317 -0.000590 11.356400 11.321493 11.322083 11.322083 0.4762337 0.042950 -0.000581 12.035738 11.992207 11.992788 11.992788 0.5634874 0.053794 -0.000425 12.518464 12.464245 12.464670 12.464670 0.6667272 0.067426 -0.000029 12.712416 12.644961 12.644990 12.644990 0.7888823 0.084464 0.000658 12.540825 12.457019 12.456361 12.456361 0.9334181 0.105509 0.001598 11.969477 11.865566 11.863968 11.863968 1.1044352 0.131125 0.002655 11.027152 10.898682 10.896027 10.896027 1.3067854 0.161898 0.003641 9.807942 9.649685 9.646044 9.646044 1.5462093 0.198535 0.004390 8.449148 8.255003 8.250614 8.250614 1.8294995 0.241894 0.004806 7.092231 6.855142 6.850336 6.850336 2.1646930 0.292868 0.004879 5.847042 5.559053 5.554175 5.554175 2.5612993 0.352036 0.004667 4.776108 4.428740 4.424073 4.424073 3.0305702 0.419129 0.004262 3.899181 3.484313 3.480051 3.480051 3.5858190 0.492420 0.003754 3.207080 2.718414 2.714660 2.714660 4.2427983 0.568278 0.003214 2.675003 2.109939 2.106725 2.106725 5.0201466 0.641107 0.002691 2.271653 1.633236 1.630545 1.630545 5.9399176 0.703829 0.002216 1.964728 1.263115 1.260899 1.260899 7.0282051 0.748974 0.001804 1.724345 0.977174 0.975371 0.975371 8.3158848 0.770219 0.001457 1.525428 0.756665 0.755209 0.755209 9.8394875 0.763999 0.001170 1.349371 0.586542 0.585372 0.585372 11.6422385 0.730614 0.000935 1.184765 0.455085 0.454151 0.454151 13.7752822 0.674304 0.000744 1.026882 0.353322 0.352579 0.352579 16.2991337 0.602135 0.000589 0.875973 0.274427 0.273838 0.273838 19.2853954 0.522164 0.000464 0.734897 0.213197 0.212733 0.212733 22.8187875 0.441659 0.000365 0.606942 0.165648 0.165283 0.165283 ============================= 4_F MP2 results # Total energies # With solvated electron(s) -304.88390061 # No solvated electrons -304.87425645 # VEBE (eV) 0.26243 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.483005 (Ang) 7.664073 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004351 -0.000525 3.390965 3.386089 3.386614 3.386614 0.0885483 0.005556 -0.000628 4.046345 4.040161 4.040789 4.040789 0.1047717 0.007084 -0.000743 4.761161 4.753334 4.754077 4.754077 0.1239675 0.009016 -0.000872 5.522798 5.512910 5.513782 5.513782 0.1466804 0.011453 -0.001018 6.317996 6.305525 6.306543 6.306543 0.1735546 0.014520 -0.001186 7.135459 7.119753 7.120939 7.120939 0.2053525 0.018370 -0.001382 7.967291 7.947539 7.948921 7.948921 0.2429764 0.023197 -0.001612 8.807920 8.783111 8.784723 8.784723 0.2874935 0.029243 -0.001873 9.649712 9.618596 9.620469 9.620469 0.3401670 0.036819 -0.002143 10.475484 10.436522 10.438665 10.438665 0.4024910 0.046327 -0.002361 11.249972 11.201284 11.203645 11.203645 0.4762337 0.058271 -0.002420 11.914423 11.853732 11.856152 11.856152 0.5634874 0.073268 -0.002163 12.389134 12.313703 12.315866 12.315866 0.6667272 0.092003 -0.001424 12.586527 12.493100 12.494524 12.494524 0.7888823 0.115136 -0.000117 12.433140 12.317887 12.318004 12.318004 0.9334181 0.143205 0.001690 11.894728 11.753213 11.751523 11.751523 1.1044352 0.176603 0.003747 10.995636 10.822780 10.819033 10.819033 1.3067854 0.215681 0.005697 9.822264 9.612281 9.606584 9.606584 1.5462093 0.260920 0.007219 8.504050 8.250349 8.243130 8.243130 1.8294995 0.312984 0.008123 7.177487 6.872627 6.864503 6.864503 2.1646930 0.372532 0.008387 5.951506 5.587361 5.578974 5.578974 2.5612993 0.439716 0.008110 4.890619 4.459013 4.450902 4.450902 3.0305702 0.513453 0.007456 4.017316 3.511319 3.503863 3.503863 3.5858190 0.590736 0.006584 3.324223 2.740071 2.733487 2.733487 4.2427983 0.666372 0.005630 2.786903 2.126162 2.120532 2.120532 5.0201466 0.733378 0.004693 2.373540 1.644855 1.640162 1.640162 5.9399176 0.784095 0.003838 2.051440 1.271183 1.267345 1.267345 7.0282051 0.811773 0.003098 1.791325 0.982650 0.979552 0.979552 8.3158848 0.812175 0.002480 1.570011 0.760316 0.757836 0.757836 9.8394875 0.784678 0.001975 1.371647 0.588945 0.586969 0.586969 11.6422385 0.732478 0.001567 1.187566 0.456655 0.455088 0.455088 13.7752822 0.661818 0.001239 1.014928 0.354348 0.353110 0.353110 16.2991337 0.580474 0.000976 0.854601 0.275103 0.274127 0.274127 19.2853954 0.496063 0.000767 0.708944 0.213648 0.212881 0.212881 22.8187875 0.414745 0.000601 0.580098 0.165954 0.165353 0.165353 ============================= 4_F LDA results # Total energies # With solvated electron(s) -303.51930805 # No solvated electrons -303.49496139 # VEBE (eV) 0.66251 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 12.495331 (Ang) 6.612242 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008299 -0.002658 3.392420 3.381463 3.384121 3.384121 0.0885483 0.010483 -0.003316 4.050272 4.036473 4.039789 4.039789 0.1047717 0.013203 -0.004111 4.768850 4.751536 4.755647 4.755647 0.1239675 0.016584 -0.005062 5.535817 5.514172 5.519234 5.519234 0.1466804 0.020777 -0.006182 6.338067 6.311108 6.317290 6.317290 0.1735546 0.025971 -0.007479 7.164241 7.130792 7.138270 7.138270 0.2053525 0.032396 -0.008937 8.006076 7.964743 7.973681 7.973681 0.2429764 0.040336 -0.010512 8.857320 8.806472 8.816984 8.816984 0.2874935 0.050144 -0.012101 9.709466 9.647221 9.659322 9.659322 0.3401670 0.062249 -0.013521 10.544587 10.468817 10.482338 10.482338 0.4024910 0.077167 -0.014477 11.327297 11.235653 11.250130 11.250130 0.4762337 0.095497 -0.014555 11.999811 11.889759 11.904314 11.904314 0.5634874 0.117881 -0.013261 12.484485 12.353343 12.366604 12.366604 0.6667272 0.144883 -0.010160 12.696084 12.541041 12.551201 12.551201 0.7888823 0.176827 -0.005078 12.562247 12.380342 12.385420 12.385420 0.9334181 0.213634 0.001664 12.047150 11.835180 11.833516 11.833516 1.1044352 0.254854 0.009192 11.170762 10.925100 10.915908 10.915908 1.3067854 0.299940 0.016283 10.014069 9.730412 9.714129 9.714129 1.5462093 0.348610 0.021796 8.702603 8.375789 8.353993 8.353993 1.8294995 0.401016 0.025054 7.371882 6.995920 6.970867 6.970867 2.1646930 0.457539 0.025978 6.132327 5.700766 5.674788 5.674788 2.5612993 0.518123 0.024955 5.050898 4.557730 4.532775 4.532775 3.0305702 0.581337 0.022579 4.152154 3.593396 3.570817 3.570817 3.5858190 0.643759 0.019456 3.429992 2.805689 2.786233 2.786233 4.2427983 0.700131 0.016103 2.860914 2.176886 2.160784 2.160784 5.0201466 0.744291 0.012907 2.414415 1.683031 1.670125 1.670125 5.9399176 0.770541 0.010107 2.059867 1.299433 1.289326 1.289326 7.0282051 0.774949 0.007804 1.770605 1.003460 0.995657 0.995657 8.3158848 0.756174 0.005989 1.525946 0.775761 0.769772 0.769772 9.8394875 0.715666 0.004596 1.311657 0.600588 0.595992 0.595992 11.6422385 0.657313 0.003537 1.119361 0.465585 0.462047 0.462047 13.7752822 0.586683 0.002733 0.945243 0.361293 0.358560 0.358560 16.2991337 0.509997 0.002118 0.788429 0.280550 0.278432 0.278432 19.2853954 0.433062 0.001645 0.649354 0.217938 0.216293 0.216293 22.8187875 0.360446 0.001280 0.528500 0.169334 0.168054 0.168054 ============================= 4_F B3LYP results # Total energies # With solvated electron(s) -305.74090833 # No solvated electrons -305.72114001 # VEBE (eV) 0.53792 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.825490 (Ang) 7.316131 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007975 -0.002611 3.403369 3.392782 3.395394 3.395394 0.0885483 0.010096 -0.003250 4.062819 4.049473 4.052723 4.052723 0.1047717 0.012741 -0.004015 4.782915 4.766159 4.770174 4.770174 0.1239675 0.016029 -0.004918 5.551240 5.530293 5.535211 5.535211 0.1466804 0.020095 -0.005965 6.354649 6.328589 6.334554 6.334554 0.1735546 0.025101 -0.007150 7.181812 7.149561 7.156711 7.156711 0.2053525 0.031235 -0.008443 8.024581 7.984903 7.993346 7.993346 0.2429764 0.038715 -0.009784 8.876876 8.828378 8.838161 8.838161 0.2874935 0.047794 -0.011060 9.730318 9.671463 9.682524 9.682524 0.3401670 0.058772 -0.012091 10.566852 10.495989 10.508080 10.508080 0.4024910 0.072004 -0.012608 11.350423 11.265811 11.278419 11.278419 0.4762337 0.087911 -0.012261 12.021807 11.921635 11.933896 11.933896 0.5634874 0.106972 -0.010661 12.501293 12.383660 12.394321 12.394321 0.6667272 0.129675 -0.007503 12.701692 12.564514 12.572017 12.572017 0.7888823 0.156414 -0.002744 12.549994 12.390836 12.393580 12.393580 0.9334181 0.187400 0.003238 12.012003 11.827841 11.824603 11.824603 1.1044352 0.222699 0.009624 11.111511 10.898436 10.888812 10.888812 1.3067854 0.262416 0.015368 9.934117 9.687068 9.671701 9.671701 1.5462093 0.306890 0.019564 8.608844 8.321518 8.301954 8.301954 1.8294995 0.356686 0.021750 7.272413 6.937477 6.915727 6.915727 2.1646930 0.412323 0.021976 6.034327 5.643980 5.622004 5.622004 2.5612993 0.473718 0.020663 4.959583 4.506528 4.485865 4.485865 3.0305702 0.539472 0.018369 4.070851 3.549748 3.531379 3.531379 3.5858190 0.606387 0.015617 3.360821 2.770051 2.754434 2.754434 4.2427983 0.669531 0.012813 2.805461 2.148743 2.135930 2.135930 5.0201466 0.722916 0.010231 2.374036 1.661352 1.651121 1.651121 5.9399176 0.760556 0.008020 2.035544 1.283008 1.274988 1.274988 7.0282051 0.777608 0.006223 1.762505 0.991120 0.984897 0.984897 8.3158848 0.771299 0.004811 1.532985 0.766497 0.761686 0.761686 9.8394875 0.741499 0.003721 1.331376 0.593599 0.589877 0.589877 11.6422385 0.690848 0.002885 1.148235 0.460273 0.457388 0.457388 13.7752822 0.624358 0.002241 0.979341 0.357225 0.354983 0.354983 16.2991337 0.548448 0.001744 0.824120 0.277416 0.275672 0.275672 19.2853954 0.469660 0.001359 0.683814 0.215513 0.214154 0.214154 22.8187875 0.393503 0.001058 0.559897 0.167453 0.166394 0.166394 ============================= 4_F BHLYP results # Total energies # With solvated electron(s) -305.55859080 # No solvated electrons -305.54523626 # VEBE (eV) 0.36340 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.292557 (Ang) 7.563292 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006830 -0.002142 3.404424 3.395452 3.397594 3.397594 0.0885483 0.008664 -0.002659 4.063978 4.052654 4.055313 4.055313 0.1047717 0.010959 -0.003275 4.784179 4.769945 4.773220 4.773220 0.1239675 0.013815 -0.003997 5.552647 5.534836 5.538832 5.538832 0.1466804 0.017352 -0.004826 6.356321 6.334143 6.338969 6.338969 0.1735546 0.021707 -0.005755 7.184010 7.156548 7.162303 7.162303 0.2053525 0.027036 -0.006754 8.027755 7.993964 8.000718 8.000718 0.2429764 0.033519 -0.007772 8.881687 8.840396 8.848168 8.848168 0.2874935 0.041363 -0.008715 9.737574 9.687496 9.696211 9.696211 0.3401670 0.050816 -0.009435 10.577290 10.517039 10.526474 10.526474 0.4024910 0.062181 -0.009718 11.364295 11.292396 11.302114 11.302114 0.4762337 0.075837 -0.009291 12.038302 11.953174 11.962465 11.962465 0.5634874 0.092250 -0.007859 12.517975 12.417866 12.425725 12.425725 0.6667272 0.111947 -0.005204 12.714324 12.597173 12.602377 12.602377 0.7888823 0.135443 -0.001321 12.553162 12.416398 12.417719 12.417719 0.9334181 0.163167 0.003457 12.000675 11.840965 11.837508 11.837508 1.1044352 0.195472 0.008461 11.082982 10.895971 10.887510 10.887510 1.3067854 0.232762 0.012867 9.889269 9.669374 9.656507 9.656507 1.5462093 0.275609 0.015982 8.551884 8.292257 8.276275 8.276275 1.8294995 0.324717 0.017474 7.209311 6.902068 6.884594 6.884594 2.1646930 0.380665 0.017417 5.970966 5.607719 5.590302 5.590302 2.5612993 0.443399 0.016177 4.900529 4.473307 4.457130 4.457130 3.0305702 0.511586 0.014220 4.019053 3.521687 3.507468 3.507468 3.5858190 0.582112 0.011970 3.317921 2.747780 2.735810 2.735810 4.2427983 0.650038 0.009745 2.772204 2.131912 2.122167 2.122167 5.0201466 0.709133 0.007742 2.350496 1.649105 1.641363 1.641363 5.9399176 0.752887 0.006056 2.021159 1.274329 1.268273 1.268273 7.0282051 0.775741 0.004702 1.756088 0.985050 0.980347 0.980347 8.3158848 0.774234 0.003645 1.532837 0.762247 0.758602 0.758602 9.8394875 0.747802 0.002829 1.335556 0.590583 0.587754 0.587754 11.6422385 0.699009 0.002201 1.154895 0.458087 0.455886 0.455886 13.7752822 0.633096 0.001714 0.986985 0.355604 0.353890 0.353890 16.2991337 0.556863 0.001336 0.831718 0.276191 0.274854 0.274854 19.2853954 0.477237 0.001042 0.690769 0.214574 0.213532 0.213532 22.8187875 0.400024 0.000812 0.565939 0.166726 0.165914 0.165914 ============================= 5_A HF results # Total energies # With solvated electron(s) -380.12417955 # No solvated electrons -380.11323094 # VEBE (eV) 0.29793 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.965609 (Ang) 7.390279 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004642 -0.000461 4.249502 4.244399 4.244860 4.244860 0.0885483 0.005938 -0.000536 5.072245 5.065770 5.066306 5.066306 0.1047717 0.007581 -0.000612 5.970481 5.962288 5.962900 5.962900 0.1239675 0.009655 -0.000687 6.928833 6.918492 6.919178 6.919178 0.1466804 0.012258 -0.000760 7.931197 7.918178 7.918938 7.918938 0.1735546 0.015509 -0.000833 8.963985 8.947643 8.948476 8.948476 0.2053525 0.019545 -0.000910 10.017846 9.997391 9.998301 9.998301 0.2429764 0.024531 -0.000998 11.086174 11.060645 11.061643 11.061643 0.2874935 0.030673 -0.001098 12.159376 12.127605 12.128703 12.128703 0.3401670 0.038234 -0.001201 13.215135 13.175700 13.176901 13.176901 0.4024910 0.047561 -0.001265 14.207283 14.158457 14.159722 14.159722 0.4762337 0.059119 -0.001209 15.058664 14.998336 14.999545 14.999545 0.5634874 0.073504 -0.000906 15.664341 15.589931 15.590837 15.590837 0.6667272 0.091421 -0.000225 15.908902 15.817256 15.817481 15.817481 0.7888823 0.113603 0.000907 15.696024 15.583328 15.582421 15.582421 0.9334181 0.140715 0.002435 14.982357 14.844077 14.841642 14.841642 1.1044352 0.173309 0.004144 13.803167 13.634002 13.629858 13.629858 1.3067854 0.211889 0.005731 12.275684 12.069526 12.063795 12.063795 1.5462093 0.257003 0.006916 10.571968 10.321881 10.314965 10.314965 1.8294995 0.309202 0.007537 8.869772 8.568107 8.560570 8.560570 2.1646930 0.368799 0.007591 7.306743 6.945536 6.937945 6.937945 2.5612993 0.435412 0.007195 5.960090 5.531873 5.524678 5.524678 3.0305702 0.507369 0.006512 4.852600 4.351743 4.345231 4.345231 3.5858190 0.581189 0.005691 3.970791 3.395293 3.389602 3.389602 4.2427983 0.651483 0.004843 3.282329 2.635689 2.630847 2.630847 5.0201466 0.711480 0.004037 2.748079 2.040637 2.036600 2.036600 5.9399176 0.754183 0.003314 2.329422 1.578553 1.575238 1.575238 7.0282051 0.773857 0.002690 1.992588 1.221422 1.218732 1.218732 8.3158848 0.767374 0.002165 1.711051 0.945843 0.943678 0.943678 9.8394875 0.735021 0.001729 1.466370 0.733078 0.731349 0.731349 11.6422385 0.680514 0.001370 1.247705 0.568561 0.567190 0.567190 13.7752822 0.610168 0.001078 1.050243 0.441153 0.440075 0.440075 16.2991337 0.531442 0.000843 0.872975 0.342376 0.341533 0.341533 19.2853954 0.451362 0.000656 0.716460 0.265754 0.265098 0.265098 22.8187875 0.375386 0.000509 0.581181 0.206304 0.205794 0.205794 ============================= 5_A MP2 results # Total energies # With solvated electron(s) -381.11282634 # No solvated electrons -381.09788153 # VEBE (eV) 0.40667 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.085925 (Ang) 6.395594 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006118 -0.000906 4.239939 4.232915 4.233821 4.233821 0.0885483 0.007800 -0.001093 5.059501 5.050609 5.051701 5.051701 0.1047717 0.009926 -0.001305 5.953448 5.942218 5.943522 5.943522 0.1239675 0.012605 -0.001545 6.906035 6.891885 6.893429 6.893429 0.1466804 0.015972 -0.001817 7.900713 7.882924 7.884741 7.884741 0.1735546 0.020191 -0.002126 8.923398 8.901081 8.903207 8.903207 0.2053525 0.025461 -0.002479 9.964256 9.936316 9.938795 9.938795 0.2429764 0.032030 -0.002877 11.016361 10.981454 10.984331 10.984331 0.2874935 0.040206 -0.003307 12.070207 12.026694 12.030001 12.030001 0.3401670 0.050376 -0.003729 13.104337 13.050232 13.053961 13.053961 0.4024910 0.063035 -0.004048 14.074669 14.007586 14.011634 14.011634 0.4762337 0.078799 -0.004096 14.907713 14.824818 14.828914 14.828914 0.5634874 0.098405 -0.003640 15.503715 15.401670 15.405310 15.405310 0.6667272 0.122644 -0.002440 15.752945 15.627861 15.630301 15.630301 0.7888823 0.152230 -0.000364 15.563106 15.410512 15.410876 15.410876 0.9334181 0.187651 0.002482 14.890626 14.705457 14.702975 14.702975 1.1044352 0.229135 0.005715 13.764986 13.541566 13.535851 13.535851 1.3067854 0.276793 0.008769 12.293584 12.025560 12.016791 12.016791 1.5462093 0.330797 0.011117 10.638536 10.318856 10.307739 10.307739 1.8294995 0.391347 0.012457 8.971393 8.592503 8.580046 8.580046 2.1646930 0.458340 0.012771 7.428683 6.983113 6.970343 6.970343 2.5612993 0.530761 0.012251 6.090102 5.571592 5.559341 5.559341 3.0305702 0.605961 0.011174 4.981919 4.387133 4.375958 4.375958 3.5858190 0.679171 0.009801 4.093168 3.423798 3.413997 3.413997 4.2427983 0.743699 0.008335 3.392576 2.657211 2.648877 2.648877 5.0201466 0.791993 0.006919 2.841278 2.056204 2.049285 2.049285 5.9399176 0.817356 0.005641 2.401196 1.589481 1.583840 1.583840 7.0282051 0.815701 0.004542 2.040088 1.228929 1.224386 1.224386 8.3158848 0.786631 0.003625 1.733927 0.950922 0.947297 0.947297 9.8394875 0.733474 0.002873 1.467092 0.736491 0.733618 0.733618 11.6422385 0.662395 0.002263 1.230995 0.570863 0.568600 0.568600 13.7752822 0.580949 0.001773 1.021905 0.442729 0.440956 0.440956 16.2991337 0.496536 0.001382 0.838634 0.343480 0.342098 0.342098 19.2853954 0.415203 0.001074 0.680676 0.266547 0.265473 0.265473 22.8187875 0.341039 0.000833 0.547092 0.206886 0.206053 0.206053 ============================= 5_A LDA results # Total energies # With solvated electron(s) -379.40869111 # No solvated electrons -379.37694650 # VEBE (eV) 0.86381 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.799196 (Ang) 5.714686 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010215 -0.003303 4.240591 4.227074 4.230376 4.230376 0.0885483 0.012891 -0.004115 5.062922 5.045917 5.050031 5.050031 0.1047717 0.016219 -0.005094 5.961168 5.939855 5.944949 5.944949 0.1239675 0.020348 -0.006262 6.919911 6.893301 6.899563 6.899563 0.1466804 0.025463 -0.007635 7.922777 7.889679 7.897314 7.897314 0.1735546 0.031786 -0.009220 8.955579 8.914573 8.923793 8.923793 0.2053525 0.039594 -0.010999 10.008006 9.957413 9.968412 9.968412 0.2429764 0.049222 -0.012916 11.072263 11.010125 11.023041 11.023041 0.2874935 0.061078 -0.014846 12.137739 12.061815 12.076661 12.076661 0.3401670 0.075649 -0.016567 13.182043 13.089827 13.106394 13.106394 0.4024910 0.093509 -0.017717 14.160947 14.049721 14.067438 14.067438 0.4762337 0.115294 -0.017787 15.002177 14.869096 14.886883 14.886883 0.5634874 0.141653 -0.016167 15.608560 15.450740 15.466907 15.466907 0.6667272 0.173103 -0.012311 15.873287 15.687873 15.700184 15.700184 0.7888823 0.209839 -0.005991 15.705385 15.489555 15.495546 15.495546 0.9334181 0.251571 0.002410 15.059176 14.810015 14.807605 14.807605 1.1044352 0.297615 0.011803 13.958457 13.672645 13.660842 13.660842 1.3067854 0.347261 0.020650 12.503685 12.177074 12.156424 12.156424 1.5462093 0.400114 0.027499 10.852176 10.479561 10.452062 10.452062 1.8294995 0.456091 0.031511 9.174644 8.750064 8.718553 8.718553 2.1646930 0.515090 0.032631 7.610087 7.127629 7.094997 7.094997 2.5612993 0.576361 0.031368 6.242091 5.697098 5.665730 5.665730 3.0305702 0.637659 0.028456 5.100557 4.491354 4.462898 4.462898 3.5858190 0.694691 0.024617 4.177209 3.507135 3.482518 3.482518 4.2427983 0.741444 0.020474 3.442714 2.721744 2.701270 2.701270 5.0201466 0.771496 0.016504 2.859914 2.104921 2.088418 2.088418 5.9399176 0.779787 0.013009 2.392447 1.625669 1.612660 1.612660 7.0282051 0.764072 0.010115 2.009624 1.255667 1.245552 1.245552 8.3158848 0.725460 0.007811 1.688404 0.970754 0.962944 0.962944 9.8394875 0.667971 0.006012 1.413274 0.751315 0.745303 0.745303 11.6422385 0.597470 0.004617 1.174860 0.582008 0.577391 0.577391 13.7752822 0.520417 0.003538 0.967998 0.451120 0.447582 0.447582 16.2991337 0.442765 0.002706 0.789845 0.349787 0.347081 0.347081 19.2853954 0.369187 0.002068 0.638396 0.271276 0.269209 0.269209 22.8187875 0.302745 0.001580 0.511596 0.210430 0.208851 0.208851 ============================= 5_A B3LYP results # Total energies # With solvated electron(s) -382.18126527 # No solvated electrons -382.15526299 # VEBE (eV) 0.70756 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.901795 (Ang) 6.298156 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009911 -0.003261 4.254708 4.241536 4.244797 4.244797 0.0885483 0.012537 -0.004053 5.079158 5.062568 5.066621 5.066621 0.1047717 0.015809 -0.004999 5.979453 5.958645 5.963644 5.963644 0.1239675 0.019870 -0.006114 6.940084 6.914100 6.920214 6.920214 0.1466804 0.024884 -0.007404 7.944631 7.912343 7.919747 7.919747 0.1735546 0.031046 -0.008859 8.978949 8.939044 8.947904 8.947904 0.2053525 0.038579 -0.010445 10.032870 9.983845 9.994291 9.994291 0.2429764 0.047740 -0.012087 11.098807 11.038980 11.051067 11.051067 0.2874935 0.058823 -0.013648 12.166297 12.093826 12.107474 12.107474 0.3401670 0.072168 -0.014904 13.212764 13.125692 13.140596 13.140596 0.4024910 0.088168 -0.015527 14.193104 14.089409 14.104936 14.104936 0.4762337 0.107275 -0.015082 15.033202 14.910845 14.925927 14.925927 0.5634874 0.129992 -0.013082 15.633264 15.490190 15.503272 15.503272 0.6667272 0.156797 -0.009138 15.884026 15.718091 15.727229 15.727229 0.7888823 0.188024 -0.003179 15.693748 15.502545 15.505724 15.505724 0.9334181 0.223764 0.004339 15.018924 14.799499 14.795160 14.795160 1.1044352 0.263930 0.012390 13.888333 13.636793 13.624403 13.624403 1.3067854 0.308513 0.019639 12.408391 12.119517 12.099878 12.099878 1.5462093 0.357756 0.024921 10.740832 10.407997 10.383076 10.383076 1.8294995 0.411987 0.027651 9.057761 8.673424 8.645774 8.645774 2.1646930 0.471221 0.027918 7.496825 7.053522 7.025604 7.025604 2.5612993 0.534617 0.026274 6.138901 5.630557 5.604283 5.604283 3.0305702 0.599875 0.023417 5.011269 4.434811 4.411394 4.411394 3.5858190 0.662835 0.019984 4.103905 3.461054 3.441070 3.441070 4.2427983 0.717740 0.016471 3.386634 2.685365 2.668895 2.668895 5.0201466 0.758253 0.013219 2.821908 2.076874 2.063655 2.063655 5.9399176 0.778904 0.010419 2.372875 1.604391 1.593971 1.593971 7.0282051 0.776396 0.008128 2.007934 1.239666 1.231538 1.231538 8.3158848 0.750314 0.006310 1.702755 0.958751 0.952441 0.952441 9.8394875 0.703104 0.004886 1.440509 0.742292 0.737406 0.737406 11.6422385 0.639489 0.003775 1.210912 0.575198 0.571423 0.571423 13.7752822 0.565533 0.002910 1.008584 0.445960 0.443050 0.443050 16.2991337 0.487539 0.002236 0.831166 0.345864 0.343627 0.343627 19.2853954 0.411028 0.001716 0.677597 0.268285 0.266569 0.266569 22.8187875 0.340072 0.001316 0.546900 0.208144 0.206828 0.206828 ============================= 5_A BHLYP results # Total energies # With solvated electron(s) -381.95508030 # No solvated electrons -381.93608755 # VEBE (eV) 0.51682 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.231435 (Ang) 6.472594 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008746 -0.002753 4.256256 4.244757 4.247510 4.247510 0.0885483 0.011086 -0.003413 5.080898 5.066399 5.069812 5.069812 0.1047717 0.014009 -0.004196 5.981403 5.963198 5.967394 5.967394 0.1239675 0.017642 -0.005112 6.942313 6.919558 6.924670 6.924670 0.1466804 0.022133 -0.006162 7.947316 7.919021 7.925183 7.925183 0.1735546 0.027650 -0.007332 8.982445 8.947463 8.954795 8.954795 0.2053525 0.034385 -0.008589 10.037777 9.994803 10.003392 10.003392 0.2429764 0.042552 -0.009865 11.105997 11.053580 11.063445 11.063445 0.2874935 0.052395 -0.011042 12.176827 12.113390 12.124432 12.124432 0.3401670 0.064201 -0.011934 13.227613 13.151478 13.163412 13.163412 0.4024910 0.078310 -0.012272 14.212650 14.122068 14.134340 14.134340 0.4762337 0.095144 -0.011706 15.056502 14.949652 14.961358 14.961358 0.5634874 0.115206 -0.009862 15.657347 15.532279 15.542141 15.542141 0.6667272 0.139048 -0.006454 15.903675 15.758173 15.764627 15.764627 0.7888823 0.167171 -0.001466 15.702285 15.533648 15.535114 15.535114 0.9334181 0.199941 0.004690 15.010172 14.814921 14.810231 14.810231 1.1044352 0.237608 0.011156 13.859076 13.632624 13.621468 13.621468 1.3067854 0.280473 0.016854 12.359930 12.096311 12.079457 12.079457 1.5462093 0.328985 0.020868 10.678579 10.370462 10.349594 10.349594 1.8294995 0.383563 0.022762 8.989199 8.628398 8.605636 8.605636 2.1646930 0.444203 0.022657 7.429137 7.007591 6.984934 6.984934 2.5612993 0.509967 0.021043 6.077429 5.588505 5.567462 5.567462 3.0305702 0.578414 0.018525 4.959116 4.399227 4.380701 4.380701 3.5858190 0.645250 0.015640 4.062317 3.432707 3.417067 3.417067 4.2427983 0.704553 0.012780 3.355607 2.663834 2.651054 2.651054 5.0201466 0.749723 0.010198 2.800638 2.061113 2.050915 2.050915 5.9399176 0.774906 0.008015 2.360037 1.593147 1.585131 1.585131 7.0282051 0.776356 0.006251 2.001856 1.231751 1.225501 1.225501 8.3158848 0.753278 0.004860 1.701608 0.953190 0.948330 0.948330 9.8394875 0.707933 0.003773 1.442522 0.738363 0.734589 0.734589 11.6422385 0.645100 0.002924 1.214578 0.572402 0.569477 0.569477 13.7752822 0.571091 0.002261 1.012790 0.443960 0.441699 0.441699 16.2991337 0.492530 0.001743 0.835217 0.344430 0.342687 0.342687 19.2853954 0.415233 0.001342 0.681148 0.267256 0.265915 0.265915 22.8187875 0.343470 0.001032 0.549842 0.207403 0.206371 0.206371 ============================= 5_B HF results # Total energies # With solvated electron(s) -380.12997729 # No solvated electrons -380.12857635 # VEBE (eV) 0.03812 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 19.843282 (Ang) 10.500609 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001972 -0.000023 4.249176 4.247181 4.247204 4.247204 0.0885483 0.002534 -0.000011 5.071872 5.069326 5.069337 5.069337 0.1047717 0.003252 0.000009 5.970066 5.966823 5.966814 5.966814 0.1239675 0.004165 0.000040 6.928380 6.924254 6.924215 6.924215 0.1466804 0.005321 0.000080 7.930705 7.925463 7.925383 7.925383 0.1735546 0.006778 0.000129 8.963437 8.956787 8.956658 8.956658 0.2053525 0.008606 0.000181 10.017184 10.008759 10.008578 10.008578 0.2429764 0.010891 0.000230 11.085266 11.074605 11.074375 11.074375 0.2874935 0.013741 0.000264 12.157958 12.144481 12.144217 12.144217 0.3401670 0.017295 0.000277 13.212725 13.195707 13.195430 13.195430 0.4024910 0.021743 0.000268 14.203072 14.181597 14.181329 14.181329 0.4762337 0.027338 0.000251 15.051343 15.024256 15.024005 15.024005 0.5634874 0.034411 0.000255 15.651852 15.617696 15.617441 15.617441 0.6667272 0.043386 0.000317 15.888111 15.845042 15.844725 15.844725 0.7888823 0.054769 0.000471 15.662451 15.608153 15.607682 15.607682 0.9334181 0.069135 0.000725 14.930415 14.862005 14.861280 14.861280 1.1044352 0.087118 0.001055 13.727488 13.641425 13.640370 13.640370 1.3067854 0.109417 0.001416 12.173234 12.065233 12.063817 12.063817 1.5462093 0.136821 0.001746 10.443219 10.308144 10.306398 10.306398 1.8294995 0.170254 0.001987 8.717754 8.549487 8.547500 8.547500 2.1646930 0.210786 0.002109 7.135195 6.926519 6.924410 6.924410 2.5612993 0.259515 0.002114 5.772712 5.515310 5.513197 5.513197 3.0305702 0.317263 0.002021 4.653951 4.338710 4.336688 4.336688 3.5858190 0.384086 0.001860 3.767933 3.385707 3.383847 3.383847 4.2427983 0.458674 0.001656 3.085971 2.628952 2.627297 2.627297 5.0201466 0.537743 0.001432 2.572331 2.036020 2.034588 2.034588 5.9399176 0.615662 0.001208 2.189847 1.575393 1.574185 1.574185 7.0282051 0.684636 0.001000 1.902859 1.219222 1.218222 1.218222 8.3158848 0.735790 0.000816 1.679267 0.944293 0.943477 0.943477 9.8394875 0.761196 0.000659 1.492551 0.732014 0.731355 0.731355 11.6422385 0.756282 0.000529 1.323650 0.567897 0.567368 0.567368 13.7752822 0.721501 0.000422 1.161901 0.440821 0.440399 0.440399 16.2991337 0.662261 0.000335 1.004230 0.342304 0.341969 0.341969 19.2853954 0.587106 0.000265 0.852702 0.265861 0.265596 0.265596 22.8187875 0.505169 0.000209 0.711476 0.206515 0.206307 0.206307 ============================= 5_B MP2 results # Total energies # With solvated electron(s) -381.12058681 # No solvated electrons -381.11777863 # VEBE (eV) 0.07641 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.928989 (Ang) 10.016786 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002462 -0.000174 4.238562 4.235925 4.236099 4.236099 0.0885483 0.003154 -0.000200 5.057800 5.054446 5.054646 5.054646 0.1047717 0.004036 -0.000225 5.951358 5.947098 5.947323 5.947323 0.1239675 0.005155 -0.000250 6.903474 6.898069 6.898319 6.898319 0.1466804 0.006573 -0.000276 7.897573 7.890724 7.891000 7.891000 0.1735546 0.008363 -0.000306 8.919527 8.910858 8.911164 8.911164 0.2053525 0.010620 -0.000345 9.959431 9.948466 9.948811 9.948811 0.2429764 0.013458 -0.000399 11.010248 10.996391 10.996790 10.996790 0.2874935 0.017024 -0.000475 12.062298 12.044799 12.045274 12.045274 0.3401670 0.021511 -0.000568 13.093871 13.071792 13.072360 13.072360 0.4024910 0.027165 -0.000664 14.060510 14.032681 14.033345 14.033345 0.4762337 0.034311 -0.000721 14.888193 14.853161 14.853882 14.853882 0.5634874 0.043356 -0.000677 15.476380 15.432347 15.433024 15.433024 0.6667272 0.054792 -0.000460 15.714227 15.658975 15.659435 15.659435 0.7888823 0.069170 -0.000019 15.508043 15.438854 15.438873 15.438873 0.9334181 0.087068 0.000649 14.813113 14.726694 14.726045 14.726045 1.1044352 0.109070 0.001479 13.659177 13.551586 13.550107 13.550107 1.3067854 0.135781 0.002348 12.156165 12.022732 12.020384 12.020384 1.5462093 0.167891 0.003112 10.470106 10.305327 10.302215 10.302215 1.8294995 0.206271 0.003658 8.775684 8.573071 8.569413 8.569413 2.1646930 0.251997 0.003937 7.210806 6.962745 6.958808 6.958808 2.5612993 0.306190 0.003959 5.855859 5.553629 5.549669 5.549669 3.0305702 0.369592 0.003774 4.738772 4.372954 4.369181 4.369181 3.5858190 0.441960 0.003441 3.851922 3.413402 3.409962 3.409962 4.2427983 0.521393 0.003021 3.168310 2.649939 2.646917 2.646917 5.0201466 0.603755 0.002569 2.652418 2.051232 2.048663 2.048663 5.9399176 0.682476 0.002129 2.266431 1.586084 1.583955 1.583955 7.0282051 0.749043 0.001732 1.973887 1.226576 1.224844 1.224844 8.3158848 0.794430 0.001392 1.742323 0.949284 0.947893 0.947893 9.8394875 0.811321 0.001110 1.545595 0.735384 0.734274 0.734274 11.6422385 0.796397 0.000881 1.365694 0.570178 0.569297 0.569297 13.7752822 0.751589 0.000698 1.193272 0.442382 0.441684 0.441684 16.2991337 0.683506 0.000551 1.026343 0.343388 0.342837 0.342837 19.2853954 0.601331 0.000434 0.867525 0.266627 0.266194 0.266194 22.8187875 0.514279 0.000340 0.721006 0.207067 0.206727 0.206727 ============================= 5_B LDA results # Total energies # With solvated electron(s) -379.42296187 # No solvated electrons -379.40687001 # VEBE (eV) 0.43788 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.575421 (Ang) 7.712978 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007231 -0.002499 4.239587 4.229857 4.232356 4.232356 0.0885483 0.009114 -0.003127 5.061722 5.049480 5.052608 5.052608 0.1047717 0.011454 -0.003890 5.959749 5.944405 5.948295 5.948295 0.1239675 0.014356 -0.004804 6.918245 6.899085 6.903889 6.903889 0.1466804 0.017951 -0.005884 7.920827 7.896992 7.902875 7.902875 0.1735546 0.022403 -0.007132 8.953287 8.923752 8.930884 8.930884 0.2053525 0.027916 -0.008533 10.005281 9.968832 9.977365 9.977365 0.2429764 0.034746 -0.010038 11.068962 11.024178 11.034216 11.034216 0.2874935 0.043210 -0.011549 12.133646 12.078887 12.090436 12.090436 0.3401670 0.053697 -0.012892 13.176843 13.110254 13.123146 13.123146 0.4024910 0.066670 -0.013801 14.154187 14.073716 14.087517 14.087517 0.4762337 0.082654 -0.013914 14.993180 14.896612 14.910526 14.910526 0.5634874 0.102200 -0.012817 15.596218 15.481201 15.494018 15.494018 0.6667272 0.125798 -0.010144 15.855659 15.719717 15.729861 15.729861 0.7888823 0.153758 -0.005744 15.679205 15.519703 15.525447 15.525447 0.9334181 0.186092 0.000155 15.019800 14.833863 14.833708 14.833708 1.1044352 0.222509 0.006870 13.901106 13.685467 13.678597 13.678597 1.3067854 0.262564 0.013371 12.425860 12.176667 12.163296 12.163296 1.5462093 0.305978 0.018611 10.755303 10.467936 10.449325 10.449325 1.8294995 0.353023 0.021899 9.063443 8.732319 8.710420 8.710420 2.1646930 0.404633 0.023090 7.490708 7.109165 7.086075 7.086075 2.5612993 0.461859 0.022468 6.120921 5.681531 5.659062 5.659062 3.0305702 0.524829 0.020521 4.984355 4.480047 4.459527 4.459527 3.5858190 0.591781 0.017763 4.073862 3.499843 3.482080 3.482080 4.2427983 0.658619 0.014669 3.361449 2.717500 2.702830 2.702830 5.0201466 0.719185 0.011639 2.810216 2.102669 2.091031 2.091031 5.9399176 0.766303 0.008950 2.381924 1.624571 1.615621 1.615621 7.0282051 0.793322 0.006744 2.041771 1.255193 1.248449 1.248449 8.3158848 0.795665 0.005035 1.761279 0.970648 0.965613 0.965613 9.8394875 0.771925 0.003759 1.519667 0.751501 0.747742 0.747742 11.6422385 0.724250 0.002823 1.303906 0.582479 0.579656 0.579656 13.7752822 0.657887 0.002136 1.107607 0.451855 0.449720 0.449720 16.2991337 0.579955 0.001627 0.929051 0.350723 0.349096 0.349096 19.2853954 0.497832 0.001246 0.768907 0.272322 0.271075 0.271075 22.8187875 0.417771 0.000958 0.628303 0.211491 0.210533 0.210533 ============================= 5_B B3LYP results # Total energies # With solvated electron(s) -382.18758710 # No solvated electrons -382.17616951 # VEBE (eV) 0.31069 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.624584 (Ang) 8.797347 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006423 -0.002292 4.253471 4.244756 4.247048 4.247048 0.0885483 0.008118 -0.002862 5.077651 5.066671 5.069533 5.069533 0.1047717 0.010229 -0.003548 5.977634 5.963857 5.967406 5.967406 0.1239675 0.012847 -0.004362 6.937901 6.920693 6.925055 6.925055 0.1466804 0.016082 -0.005309 7.942023 7.920632 7.925941 7.925941 0.1735546 0.020064 -0.006381 8.975830 8.949385 8.955766 8.955766 0.2053525 0.024945 -0.007551 10.029117 9.996621 10.004172 10.004172 0.2429764 0.030904 -0.008760 11.094238 11.054574 11.063334 11.063334 0.2874935 0.038149 -0.009907 12.160637 12.112581 12.122488 12.122488 0.3401670 0.046921 -0.010830 13.205605 13.147854 13.158684 13.158684 0.4024910 0.057501 -0.011302 14.183840 14.115037 14.126339 14.126339 0.4762337 0.070215 -0.011034 15.020923 14.939674 14.950708 14.950708 0.5634874 0.085424 -0.009728 15.616532 15.521380 15.531108 15.531108 0.6667272 0.103512 -0.007153 15.860503 15.749838 15.756991 15.756991 0.7888823 0.124845 -0.003277 15.659780 15.531658 15.534935 15.534935 0.9334181 0.149735 0.001626 14.969592 14.821483 14.819857 14.819857 1.1044352 0.178449 0.006949 13.818749 13.647249 13.640300 13.640300 1.3067854 0.211287 0.011871 12.316063 12.116647 12.104776 12.104776 1.5462093 0.248696 0.015614 10.627184 10.394102 10.378488 10.378488 1.8294995 0.291419 0.017722 8.927388 8.653690 8.635968 8.635968 2.1646930 0.340504 0.018174 7.355599 7.033269 7.015096 7.015096 2.5612993 0.396944 0.017278 5.992941 5.613275 5.595997 5.595997 3.0305702 0.460977 0.015476 4.867314 4.421814 4.406338 4.406338 3.5858190 0.531319 0.013194 3.970273 3.452148 3.438954 3.438954 4.2427983 0.604664 0.010789 3.273553 2.679677 2.668888 2.668888 5.0201466 0.675619 0.008527 2.740500 2.073408 2.064881 2.064881 5.9399176 0.737246 0.006574 2.332981 1.602309 1.595735 1.595735 7.0282051 0.782163 0.004993 2.015568 1.238398 1.233405 1.233405 8.3158848 0.803993 0.003773 1.758211 0.957992 0.954218 0.954218 9.8394875 0.798835 0.002856 1.537902 0.741922 0.739067 0.739067 11.6422385 0.766388 0.002172 1.339398 0.575182 0.573010 0.573010 13.7752822 0.710235 0.001661 1.154835 0.446262 0.444601 0.444601 16.2991337 0.637023 0.001276 0.982162 0.346416 0.345139 0.345139 19.2853954 0.554764 0.000984 0.822774 0.268993 0.268010 0.268010 22.8187875 0.471006 0.000760 0.679160 0.208915 0.208155 0.208155 ============================= 5_B BHLYP results # Total energies # With solvated electron(s) -381.96179155 # No solvated electrons -381.95629636 # VEBE (eV) 0.14953 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 17.795833 (Ang) 9.417146 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004935 -0.001646 4.254662 4.248081 4.249727 4.249727 0.0885483 0.006259 -0.002049 5.078941 5.070633 5.072682 5.072682 0.1047717 0.007913 -0.002531 5.979017 5.968573 5.971104 5.971104 0.1239675 0.009971 -0.003098 6.939421 6.926351 6.929449 6.929449 0.1466804 0.012519 -0.003752 7.943824 7.927553 7.931305 7.931305 0.1735546 0.015654 -0.004486 8.978231 8.958091 8.962577 8.962577 0.2053525 0.019489 -0.005276 10.032673 10.007908 10.013184 10.013184 0.2429764 0.024152 -0.006080 11.099765 11.069533 11.075613 11.075613 0.2874935 0.029793 -0.006822 12.169120 12.132505 12.139327 12.139327 0.3401670 0.036588 -0.007388 13.217919 13.173943 13.181331 13.181331 0.4024910 0.044748 -0.007620 14.200217 14.147849 14.155469 14.155469 0.4762337 0.054545 -0.007320 15.040214 14.978349 14.985669 14.985669 0.5634874 0.066319 -0.006282 15.635499 15.562898 15.569180 15.569180 0.6667272 0.080487 -0.004362 15.873628 15.788779 15.793141 15.793141 0.7888823 0.097520 -0.001561 15.660113 15.561032 15.562593 15.562593 0.9334181 0.117933 0.001909 14.950791 14.834767 14.832858 14.832858 1.1044352 0.142261 0.005611 13.777534 13.640884 13.635273 13.635273 1.3067854 0.171091 0.008974 12.253644 12.091527 12.082553 12.082553 1.5462093 0.205115 0.011468 10.548718 10.355071 10.343603 10.343603 1.8294995 0.245207 0.012799 8.839901 8.607493 8.594694 8.594694 2.1646930 0.292416 0.012968 7.265734 6.986286 6.973318 6.973318 2.5612993 0.347724 0.012210 5.905634 5.570121 5.557911 5.557911 3.0305702 0.411508 0.010849 4.785683 4.385025 4.374175 4.374175 3.5858190 0.482895 0.009193 3.896249 3.422547 3.413354 3.413354 4.2427983 0.559195 0.007493 3.208643 2.656941 2.649449 2.649449 5.0201466 0.635598 0.005923 2.686248 2.056573 2.050651 2.050651 5.9399176 0.705367 0.004584 2.290945 1.590163 1.585579 1.585579 7.0282051 0.760651 0.003510 1.986896 1.229755 1.226245 1.226245 8.3158848 0.793911 0.002680 1.743078 0.951846 0.949167 0.949167 9.8394875 0.799710 0.002051 1.535171 0.737513 0.735462 0.735462 11.6422385 0.776330 0.001577 1.346725 0.571972 0.570395 0.570395 13.7752822 0.726498 0.001218 1.169170 0.443890 0.442673 0.442673 16.2991337 0.656701 0.000943 1.000399 0.344641 0.343698 0.343698 19.2853954 0.575365 0.000731 0.842287 0.267652 0.266922 0.266922 22.8187875 0.490739 0.000567 0.698066 0.207894 0.207327 0.207327 ============================= 5_C HF results # Total energies # With solvated electron(s) -380.12504906 # No solvated electrons -380.11309714 # VEBE (eV) 0.32523 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.216216 (Ang) 6.993718 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005282 -0.000629 4.250168 4.244257 4.244886 4.244886 0.0885483 0.006750 -0.000744 5.073088 5.065594 5.066337 5.066337 0.1047717 0.008609 -0.000866 5.971548 5.962072 5.962939 5.962939 0.1239675 0.010951 -0.000994 6.930181 6.918236 6.919230 6.919230 0.1466804 0.013884 -0.001127 7.932897 7.917886 7.919013 7.919013 0.1735546 0.017537 -0.001263 8.966126 8.947325 8.948588 8.948588 0.2053525 0.022060 -0.001405 10.020532 9.997068 9.998472 9.998472 0.2429764 0.027628 -0.001552 11.089526 11.060346 11.061898 11.061898 0.2874935 0.034463 -0.001697 12.163526 12.127366 12.129063 12.129063 0.3401670 0.042840 -0.001819 13.220214 13.175555 13.177374 13.177374 0.4024910 0.053124 -0.001864 14.213412 14.158424 14.160288 14.160288 0.4762337 0.065810 -0.001729 15.065949 14.998410 15.000139 15.000139 0.5634874 0.081525 -0.001276 15.672889 15.590088 15.591364 15.591364 0.6667272 0.101012 -0.000362 15.918883 15.817509 15.817871 15.817871 0.7888823 0.125032 0.001074 15.707766 15.583808 15.582734 15.582734 0.9334181 0.154241 0.002929 14.996392 14.845080 14.842151 14.842151 1.1044352 0.189144 0.004929 13.820099 13.635884 13.630955 13.630955 1.3067854 0.230165 0.006708 12.295893 12.072436 12.065728 12.065728 1.5462093 0.277742 0.007962 10.595373 10.325593 10.317631 10.317631 1.8294995 0.332275 0.008549 8.895831 8.572105 8.563556 8.563556 2.1646930 0.393842 0.008501 7.334604 6.949263 6.940762 6.940762 2.5612993 0.461691 0.007973 5.988691 5.534972 5.527000 5.527000 3.0305702 0.533627 0.007156 4.880635 4.354163 4.347008 4.347008 3.5858190 0.605585 0.006215 3.996582 3.397212 3.390997 3.390997 4.2427983 0.671735 0.005262 3.303803 2.637331 2.632068 2.632068 5.0201466 0.725255 0.004368 2.762999 2.042111 2.037744 2.037744 5.9399176 0.759656 0.003571 2.335912 1.579827 1.576256 1.576256 7.0282051 0.770243 0.002888 1.989763 1.222408 1.219520 1.219520 8.3158848 0.755218 0.002317 1.699412 0.946511 0.944194 0.944194 9.8394875 0.716099 0.001847 1.447747 0.733495 0.731648 0.731648 11.6422385 0.657357 0.001463 1.224741 0.568847 0.567384 0.567384 13.7752822 0.585419 0.001152 1.025684 0.441417 0.440265 0.440265 16.2991337 0.507299 0.000902 0.849074 0.342677 0.341775 0.341775 19.2853954 0.429301 0.000704 0.694697 0.266100 0.265396 0.265396 22.8187875 0.356159 0.000548 0.562286 0.206674 0.206127 0.206127 ============================= 5_C MP2 results # Total energies # With solvated electron(s) -381.11430702 # No solvated electrons -381.09793104 # VEBE (eV) 0.44561 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.406699 (Ang) 6.036163 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006996 -0.001145 4.240839 4.232699 4.233843 4.233843 0.0885483 0.008912 -0.001389 5.060638 5.050337 5.051725 5.051725 0.1047717 0.011330 -0.001669 5.954881 5.941881 5.943551 5.943551 0.1239675 0.014372 -0.001989 6.907837 6.891477 6.893465 6.893465 0.1466804 0.018185 -0.002350 7.902977 7.882442 7.884792 7.884792 0.1735546 0.022949 -0.002757 8.926235 8.900529 8.903286 8.903286 0.2053525 0.028881 -0.003210 9.967800 9.935710 9.938920 9.938920 0.2429764 0.036246 -0.003703 11.020770 10.980821 10.984524 10.984524 0.2874935 0.045369 -0.004213 12.075655 12.026073 12.030286 12.030286 0.3401670 0.056661 -0.004680 13.111011 13.049670 13.054350 13.054350 0.4024910 0.070637 -0.004984 14.082752 14.007131 14.012115 14.012115 0.4762337 0.087940 -0.004934 14.917384 14.824510 14.829444 14.829444 0.5634874 0.109334 -0.004266 15.515153 15.401553 15.405819 15.405819 0.6667272 0.135630 -0.002728 15.766377 15.628019 15.630747 15.630747 0.7888823 0.167535 -0.000205 15.578872 15.411132 15.411337 15.411337 0.9334181 0.205482 0.003139 14.909191 14.706848 14.703709 14.703709 1.1044352 0.249588 0.006821 13.786788 13.544021 13.537200 13.537200 1.3067854 0.299816 0.010183 12.318743 12.029110 12.018927 12.018927 1.5462093 0.356166 0.012659 10.666663 10.323156 10.310497 10.310497 1.8294995 0.418639 0.013970 9.001649 8.596979 8.583009 8.583009 2.1646930 0.486855 0.014150 7.459936 6.987231 6.973081 6.973081 2.5612993 0.559378 0.013447 6.120991 5.575060 5.561613 5.561613 3.0305702 0.632993 0.012179 5.010756 4.389942 4.377763 4.377763 3.5858190 0.702359 0.010629 4.117847 3.426117 3.415488 3.415488 4.2427983 0.760487 0.009005 3.410703 2.659222 2.650216 2.650216 5.0201466 0.800061 0.007453 2.850586 2.057978 2.050526 2.050526 5.9399176 0.815248 0.006059 2.400162 1.590972 1.584913 1.584913 7.0282051 0.803299 0.004864 2.028493 1.230057 1.225194 1.225194 8.3158848 0.765267 0.003871 1.713074 0.951677 0.947807 0.947807 9.8394875 0.705635 0.003061 1.439532 0.736958 0.733898 0.733898 11.6422385 0.631109 0.002407 1.199878 0.571176 0.568769 0.568769 13.7752822 0.549108 0.001884 0.990229 0.443005 0.441121 0.441121 16.2991337 0.466392 0.001468 0.808707 0.343784 0.342315 0.342315 19.2853954 0.388165 0.001141 0.653915 0.266890 0.265749 0.265749 22.8187875 0.317742 0.000885 0.524108 0.207251 0.206366 0.206366 ============================= 5_C LDA results # Total energies # With solvated electron(s) -379.41034915 # No solvated electrons -379.37637316 # VEBE (eV) 0.92453 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.197280 (Ang) 5.396166 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011172 -0.003593 4.241396 4.226630 4.230224 4.230224 0.0885483 0.014101 -0.004476 5.063937 5.045360 5.049836 5.049836 0.1047717 0.017742 -0.005540 5.962444 5.939161 5.944701 5.944701 0.1239675 0.022258 -0.006805 6.921508 6.892444 6.899250 6.899250 0.1466804 0.027845 -0.008289 7.924768 7.888635 7.896923 7.896923 0.1735546 0.034739 -0.009991 8.958050 8.913320 8.923311 8.923311 0.2053525 0.043228 -0.011890 10.011057 9.955938 9.967829 9.967829 0.2429764 0.053659 -0.013917 11.076009 11.008433 11.022350 11.022350 0.2874935 0.066445 -0.015933 12.142309 12.059931 12.075864 12.075864 0.3401670 0.082082 -0.017687 13.187580 13.087811 13.105498 13.105498 0.4024910 0.101138 -0.018795 14.167604 14.047671 14.066466 14.066466 0.4762337 0.124249 -0.018710 15.010122 14.867163 14.885873 14.885873 0.5634874 0.152058 -0.016797 15.617990 15.449135 15.465932 15.465932 0.6667272 0.185072 -0.012492 15.884461 15.686897 15.699389 15.699389 0.7888823 0.223448 -0.005601 15.718660 15.489611 15.495212 15.495212 0.9334181 0.266828 0.003412 15.074979 14.811563 14.808151 14.808151 1.1044352 0.314408 0.013328 13.977071 13.675991 13.662663 13.662663 1.3067854 0.365328 0.022484 12.524933 12.182089 12.159605 12.159605 1.5462093 0.419042 0.029387 10.875297 10.485642 10.456255 10.456255 1.8294995 0.475366 0.033244 9.198515 8.756392 8.723148 8.723148 2.1646930 0.534109 0.034094 7.633523 7.133508 7.099414 7.099414 2.5612993 0.594293 0.032544 6.263899 5.702150 5.669606 5.669606 3.0305702 0.653257 0.029395 5.119372 4.495510 4.466115 4.466115 3.5858190 0.706312 0.025392 4.191432 3.510513 3.485121 3.485121 4.2427983 0.747402 0.021144 3.450762 2.724504 2.703360 2.703360 5.0201466 0.770576 0.017094 2.860637 2.107155 2.090062 2.090062 5.9399176 0.771667 0.013521 2.385524 1.627377 1.613857 1.613857 7.0282051 0.749486 0.010541 1.995767 1.256822 1.246281 1.246281 8.3158848 0.706033 0.008149 1.669273 0.971389 0.963240 0.963240 9.8394875 0.645813 0.006272 1.391101 0.751559 0.745287 0.745287 11.6422385 0.574682 0.004814 1.151913 0.582044 0.577231 0.577231 13.7752822 0.498700 0.003687 0.946124 0.451111 0.447424 0.447424 16.2991337 0.423225 0.002821 0.770233 0.349829 0.347008 0.347008 19.2853954 0.352345 0.002157 0.621587 0.271399 0.269242 0.269242 22.8187875 0.288679 0.001651 0.497647 0.210619 0.208968 0.208968 ============================= 5_C B3LYP results # Total energies # With solvated electron(s) -382.18282563 # No solvated electrons -382.15487161 # VEBE (eV) 0.76067 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.296499 (Ang) 5.977848 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010897 -0.003572 4.255662 4.241194 4.244765 4.244765 0.0885483 0.013784 -0.004439 5.080360 5.062137 5.066576 5.066576 0.1047717 0.017380 -0.005476 5.980964 5.958108 5.963584 5.963584 0.1239675 0.021839 -0.006695 6.941976 6.913442 6.920138 6.920138 0.1466804 0.027339 -0.008102 7.946995 7.911554 7.919656 7.919656 0.1735546 0.034087 -0.009684 8.981891 8.938120 8.947804 8.947804 0.2053525 0.042318 -0.011398 10.036514 9.982798 9.994196 9.994196 0.2429764 0.052299 -0.013158 11.103295 11.037838 11.050996 11.050996 0.2874935 0.064330 -0.014809 12.171778 12.092639 12.107448 12.107448 0.3401670 0.078750 -0.016104 13.219388 13.124534 13.140638 13.140638 0.4024910 0.095952 -0.016685 14.201007 14.088370 14.105055 14.105055 0.4762337 0.116387 -0.016081 15.042497 14.910029 14.926110 14.926110 0.5634874 0.140553 -0.013780 15.644050 15.489717 15.503497 15.503497 0.6667272 0.168921 -0.009380 15.896429 15.718128 15.727508 15.727508 0.7888823 0.201804 -0.002840 15.707989 15.503345 15.506185 15.506185 0.9334181 0.239240 0.005298 15.035335 14.801393 14.796095 14.796095 1.1044352 0.281055 0.013881 13.907205 13.640031 13.626150 13.626150 1.3067854 0.327122 0.021457 12.429683 12.124018 12.102561 12.102561 1.5462093 0.377549 0.026817 10.764016 10.413284 10.386467 10.386467 1.8294995 0.432546 0.029419 9.081950 8.678822 8.649403 8.649403 2.1646930 0.491985 0.029442 7.520987 7.058444 7.029003 7.029003 2.5612993 0.554758 0.027526 6.161927 5.634695 5.607169 5.607169 3.0305702 0.618125 0.024430 5.031853 4.438158 4.413728 4.413728 3.5858190 0.677489 0.020812 4.120468 3.463792 3.442979 3.442979 4.2427983 0.726952 0.017159 3.397487 2.687693 2.670535 2.670535 5.0201466 0.760523 0.013791 2.825612 2.078880 2.065088 2.065088 5.9399176 0.773539 0.010887 2.368682 1.606030 1.595143 1.595143 7.0282051 0.763763 0.008498 1.996121 1.240857 1.232359 1.232359 8.3158848 0.731783 0.006593 1.684673 0.959484 0.952890 0.952890 9.8394875 0.680717 0.005099 1.418285 0.742668 0.737569 0.737569 11.6422385 0.615477 0.003935 1.186924 0.575382 0.571447 0.571447 13.7752822 0.541867 0.003030 0.984937 0.446100 0.443070 0.443070 16.2991337 0.465643 0.002329 0.809362 0.346048 0.343719 0.343719 19.2853954 0.391714 0.001788 0.658461 0.268535 0.266747 0.266747 22.8187875 0.323632 0.001373 0.530702 0.208443 0.207070 0.207070 ============================= 5_C BHLYP results # Total energies # With solvated electron(s) -381.95654744 # No solvated electrons -381.93581710 # VEBE (eV) 0.56410 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.603335 (Ang) 6.140218 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009723 -0.003072 4.257212 4.244417 4.247489 4.247489 0.0885483 0.012322 -0.003810 5.082103 5.065971 5.069781 5.069781 0.1047717 0.015566 -0.004686 5.982918 5.962666 5.967352 5.967352 0.1239675 0.019594 -0.005709 6.944211 6.918908 6.924617 6.924617 0.1466804 0.024568 -0.006880 7.949689 7.918241 7.925121 7.925121 0.1735546 0.030669 -0.008181 8.985401 8.946551 8.954732 8.954732 0.2053525 0.038100 -0.009571 10.041442 9.993771 10.003342 10.003342 0.2429764 0.047087 -0.010970 11.110514 11.052457 11.063427 11.063427 0.2874935 0.057886 -0.012242 12.182353 12.112225 12.124467 12.124467 0.3401670 0.070785 -0.013178 13.234302 13.150339 13.163517 13.163517 0.4024910 0.086131 -0.013477 14.220645 14.121037 14.134514 14.134514 0.4762337 0.104352 -0.012758 15.065928 14.948818 14.961576 14.961576 0.5634874 0.125954 -0.010619 15.668318 15.531745 15.542364 15.542364 0.6667272 0.151493 -0.006763 15.916342 15.758086 15.764849 15.764849 0.7888823 0.181462 -0.001203 15.716914 15.534249 15.535452 15.535452 0.9334181 0.216178 0.005569 15.027158 14.816549 14.810980 14.810980 1.1044352 0.255810 0.012575 13.878799 13.635564 13.622989 13.622989 1.3067854 0.300545 0.018623 12.382459 12.100537 12.081914 12.081914 1.5462093 0.350693 0.022749 10.703486 10.375542 10.352793 10.352793 1.8294995 0.406525 0.024553 9.015636 8.633664 8.609111 8.609111 2.1646930 0.467832 0.024230 7.456027 7.012425 6.988195 6.988195 2.5612993 0.533341 0.022354 6.103542 5.592555 5.570201 5.570201 3.0305702 0.600124 0.019589 4.982996 4.402461 4.382872 4.382872 3.5858190 0.663397 0.016496 4.082212 3.435312 3.418815 3.418815 4.2427983 0.717029 0.013470 3.369592 2.666033 2.652563 2.652563 5.0201466 0.754704 0.010751 2.806970 2.063018 2.052267 2.052267 5.9399176 0.771356 0.008452 2.357636 1.594732 1.586280 1.586280 7.0282051 0.764373 0.006590 1.990726 1.232943 1.226353 1.226353 8.3158848 0.734120 0.005118 1.682975 0.953972 0.948854 0.948854 9.8394875 0.683727 0.003968 1.418582 0.738823 0.734855 0.734855 11.6422385 0.618343 0.003072 1.187956 0.572686 0.569613 0.569613 13.7752822 0.544116 0.002374 0.985941 0.444199 0.441825 0.441825 16.2991337 0.467133 0.001831 0.810001 0.344700 0.342869 0.342869 19.2853954 0.392521 0.001411 0.658685 0.267575 0.266164 0.266164 22.8187875 0.323930 0.001087 0.530597 0.207754 0.206667 0.206667 ============================= 5_D HF results # Total energies # With solvated electron(s) -380.12578332 # No solvated electrons -380.11882920 # VEBE (eV) 0.18923 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 15.451456 (Ang) 8.176555 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004099 -0.000346 4.249996 4.245551 4.245897 4.245897 0.0885483 0.005251 -0.000395 5.072894 5.067248 5.067644 5.067644 0.1047717 0.006712 -0.000441 5.971343 5.964190 5.964631 5.964631 0.1239675 0.008557 -0.000481 6.929983 6.920946 6.921426 6.921426 0.1466804 0.010872 -0.000513 7.932739 7.921353 7.921867 7.921867 0.1735546 0.013761 -0.000540 8.966056 8.951756 8.952295 8.952295 0.2053525 0.017340 -0.000565 10.020616 10.002711 10.003276 10.003276 0.2429764 0.021753 -0.000595 11.089841 11.067493 11.068088 11.068088 0.2874935 0.027173 -0.000633 12.164143 12.136337 12.136970 12.136970 0.3401670 0.033828 -0.000675 13.221165 13.186662 13.187337 13.187337 0.4024910 0.042019 -0.000694 14.214621 14.171908 14.172602 14.172602 0.4762337 0.052161 -0.000630 15.067107 15.014316 15.014946 15.014946 0.5634874 0.064790 -0.000393 15.673248 15.608065 15.608458 15.608458 0.6667272 0.080562 0.000109 15.916967 15.836514 15.836405 15.836405 0.7888823 0.100184 0.000928 15.701096 15.601840 15.600912 15.600912 0.9334181 0.124335 0.002025 14.981585 14.859275 14.857250 14.857250 1.1044352 0.153608 0.003262 13.793750 13.643404 13.640142 13.640142 1.3067854 0.188532 0.004437 12.256072 12.071977 12.067540 12.067540 1.5462093 0.229655 0.005357 10.542556 10.318258 10.312901 10.312901 1.8294995 0.277600 0.005901 8.832467 8.560769 8.554868 8.554868 2.1646930 0.332942 0.006043 7.263971 6.937072 6.931029 6.931029 2.5612993 0.395817 0.005842 5.914131 5.524156 5.518314 5.518314 3.0305702 0.465336 0.005397 4.805595 4.345656 4.340259 4.340259 3.5858190 0.539021 0.004808 3.925163 3.390950 3.386142 3.386142 4.2427983 0.612514 0.004158 3.241159 2.632803 2.628645 2.628645 5.0201466 0.679760 0.003509 2.715057 2.038806 2.035297 2.035297 5.9399176 0.733759 0.002905 2.308280 1.577426 1.574521 1.574521 7.0282051 0.767793 0.002370 1.986172 1.220749 1.218379 1.218379 8.3158848 0.776875 0.001912 1.720420 0.945456 0.943544 0.943544 9.8394875 0.759032 0.001528 1.490363 0.732858 0.731330 0.731330 11.6422385 0.715988 0.001210 1.283197 0.568419 0.567208 0.567208 13.7752822 0.652888 0.000951 1.092967 0.441030 0.440079 0.440079 16.2991337 0.577036 0.000742 0.918540 0.342246 0.341504 0.341504 19.2853954 0.496138 0.000576 0.761172 0.265611 0.265035 0.265035 22.8187875 0.416759 0.000446 0.622467 0.206154 0.205708 0.205708 ============================= 5_D MP2 results # Total energies # With solvated electron(s) -381.11743934 # No solvated electrons -381.10704193 # VEBE (eV) 0.28293 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.182798 (Ang) 6.976034 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005688 -0.000773 4.240625 4.234163 4.234936 4.234936 0.0885483 0.007266 -0.000927 5.060399 5.052206 5.053133 5.053133 0.1047717 0.009262 -0.001099 5.954629 5.944268 5.945367 5.945367 0.1239675 0.011780 -0.001291 6.907593 6.894522 6.895813 6.895813 0.1466804 0.014943 -0.001506 7.902773 7.886324 7.887830 7.887830 0.1735546 0.018899 -0.001747 8.926118 8.905472 8.907219 8.907219 0.2053525 0.023827 -0.002021 9.967831 9.941983 9.944004 9.944004 0.2429764 0.029949 -0.002329 11.021019 10.988741 10.991070 10.991070 0.2874935 0.037535 -0.002666 12.076188 12.035987 12.038653 12.038653 0.3401670 0.046937 -0.002997 13.111860 13.061926 13.064923 13.064923 0.4024910 0.058608 -0.003246 14.083861 14.022007 14.025253 14.025253 0.4762337 0.073130 -0.003279 14.918499 14.842090 14.845369 14.845369 0.5634874 0.091220 -0.002911 15.515637 15.421506 15.424417 15.424417 0.6667272 0.113683 -0.001951 15.764921 15.649287 15.651238 15.651238 0.7888823 0.141293 -0.000294 15.573213 15.431626 15.431920 15.431920 0.9334181 0.174648 0.001987 14.896172 14.723511 14.721524 14.721524 1.1044352 0.214088 0.004613 13.763227 13.553752 13.549139 13.549139 1.3067854 0.259750 0.007158 12.282962 12.030370 12.023212 12.023212 1.5462093 0.311750 0.009204 10.619503 10.316957 10.307753 10.307753 1.8294995 0.370306 0.010480 8.946119 8.586294 8.575813 8.575813 2.1646930 0.435578 0.010932 7.400087 6.975441 6.964509 6.964509 2.5612993 0.507087 0.010675 6.061039 5.564626 5.553951 5.553951 3.0305702 0.582921 0.009907 4.954926 4.381913 4.372005 4.372005 3.5858190 0.659121 0.008827 4.070708 3.420414 3.411586 3.411586 4.2427983 0.729655 0.007603 3.377313 2.655261 2.647658 2.647658 5.0201466 0.787152 0.006369 2.835974 2.055191 2.048822 2.048822 5.9399176 0.824346 0.005221 2.408144 1.589019 1.583798 1.583798 7.0282051 0.835777 0.004213 2.060345 1.228781 1.224568 1.224568 8.3158848 0.819179 0.003363 1.766768 0.950952 0.947589 0.947589 9.8394875 0.776069 0.002662 1.510012 0.736605 0.733943 0.733943 11.6422385 0.711386 0.002093 1.280284 0.570991 0.568898 0.568898 13.7752822 0.632333 0.001635 1.073522 0.442824 0.441189 0.441189 16.2991337 0.546761 0.001271 0.889013 0.343523 0.342252 0.342252 19.2853954 0.461660 0.000984 0.727216 0.266541 0.265556 0.265556 22.8187875 0.382194 0.000761 0.588278 0.206845 0.206084 0.206084 ============================= 5_D LDA results # Total energies # With solvated electron(s) -379.42112849 # No solvated electrons -379.39372179 # VEBE (eV) 0.74577 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.235106 (Ang) 5.945360 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010270 -0.003335 4.241378 4.227774 4.231108 4.231108 0.0885483 0.012988 -0.004151 5.063961 5.046822 5.050973 5.050973 0.1047717 0.016376 -0.005135 5.962543 5.941032 5.946167 5.946167 0.1239675 0.020581 -0.006304 6.921727 6.894842 6.901146 6.901146 0.1466804 0.025780 -0.007675 7.925168 7.891713 7.899389 7.899389 0.1735546 0.032183 -0.009251 8.958714 8.917280 8.926531 8.926531 0.2053525 0.040043 -0.011013 10.012091 9.961035 9.972048 9.972048 0.2429764 0.049660 -0.012899 11.077543 11.014984 11.027883 11.027883 0.2874935 0.061403 -0.014785 12.144505 12.068317 12.083102 12.083102 0.3401670 0.075721 -0.016448 13.190626 13.098457 13.114905 13.114905 0.4024910 0.093162 -0.017539 14.171700 14.060999 14.078538 14.078538 0.4762337 0.114384 -0.017570 15.015426 14.883472 14.901042 14.901042 0.5634874 0.140109 -0.015976 15.624454 15.468369 15.484345 15.484345 0.6667272 0.170999 -0.012257 15.891516 15.708260 15.720517 15.720517 0.7888823 0.207444 -0.006214 15.724801 15.511143 15.517357 15.517357 0.9334181 0.249338 0.001812 15.077607 14.830081 14.828269 14.828269 1.1044352 0.296008 0.010846 13.973203 13.688041 13.677195 13.677195 1.3067854 0.346438 0.019470 12.512728 12.185760 12.166290 12.166290 1.5462093 0.399704 0.026283 10.855158 10.481737 10.455454 10.455454 1.8294995 0.455401 0.030419 9.172833 8.747851 8.717432 8.717432 2.1646930 0.513562 0.031754 7.605580 7.123772 7.092018 7.092018 2.5612993 0.573887 0.030745 6.236886 5.693744 5.662999 5.662999 3.0305702 0.634645 0.028083 5.096041 4.489480 4.461397 4.461397 3.5858190 0.692008 0.024450 4.174264 3.506707 3.482257 3.482257 4.2427983 0.740349 0.020432 3.442158 2.722242 2.701809 2.701809 5.0201466 0.773484 0.016502 2.862790 2.105808 2.089306 2.089306 5.9399176 0.786368 0.012989 2.399990 1.626611 1.613622 1.613622 7.0282051 0.776467 0.010054 2.022948 1.256536 1.246481 1.246481 8.3158848 0.744249 0.007713 1.708063 0.971526 0.963814 0.963814 9.8394875 0.692824 0.005892 1.438921 0.751989 0.746096 0.746096 11.6422385 0.627100 0.004492 1.205180 0.582572 0.578080 0.578080 13.7752822 0.552840 0.003419 1.000985 0.451564 0.448145 0.448145 16.2991337 0.475770 0.002600 0.823283 0.350113 0.347513 0.347513 19.2853954 0.400813 0.001976 0.670336 0.271499 0.269524 0.269524 22.8187875 0.331584 0.001503 0.540655 0.210574 0.209071 0.209071 ============================= 5_D B3LYP results # Total energies # With solvated electron(s) -382.18642271 # No solvated electrons -382.16506425 # VEBE (eV) 0.58119 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 12.757556 (Ang) 6.751005 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009748 -0.003309 4.255570 4.242512 4.245821 4.245821 0.0885483 0.012350 -0.004114 5.080284 5.063821 5.067935 5.067935 0.1047717 0.015594 -0.005077 5.980929 5.960258 5.965335 5.965335 0.1239675 0.019618 -0.006211 6.942017 6.916188 6.922399 6.922399 0.1466804 0.024578 -0.007520 7.947159 7.915061 7.922581 7.922581 0.1735546 0.030654 -0.008995 8.982244 8.942595 8.951591 8.951591 0.2053525 0.038043 -0.010597 10.037137 9.988497 9.999094 9.999094 0.2429764 0.046968 -0.012246 11.104282 11.045068 11.057314 11.057314 0.2874935 0.057682 -0.013802 12.173234 12.101750 12.115552 12.115552 0.3401670 0.070479 -0.015038 13.221412 13.135895 13.150933 13.150933 0.4024910 0.085716 -0.015631 14.203660 14.102313 14.117944 14.117944 0.4762337 0.103829 -0.015163 15.045726 14.926734 14.941897 14.941897 0.5634874 0.125343 -0.013184 15.647515 15.508988 15.522172 15.522172 0.6667272 0.150812 -0.009350 15.899203 15.739041 15.748391 15.748391 0.7888823 0.180708 -0.003614 15.708200 15.523878 15.527492 15.527492 0.9334181 0.215284 0.003595 15.030112 14.818423 14.814828 14.814828 1.1044352 0.254540 0.011346 13.893476 13.650282 13.638936 13.638936 1.3067854 0.298338 0.018412 12.405734 12.125808 12.107396 12.107396 1.5462093 0.346608 0.023670 10.730547 10.407609 10.383939 10.383939 1.8294995 0.399498 0.026510 9.041719 8.668731 8.642221 8.642221 2.1646930 0.457189 0.026964 7.477620 7.047395 7.020431 7.020431 2.5612993 0.519297 0.025534 6.118936 5.625172 5.599639 5.599639 3.0305702 0.584080 0.022885 4.992366 4.431171 4.408286 4.408286 3.5858190 0.647956 0.019623 4.087501 3.459168 3.439545 3.439545 4.2427983 0.705684 0.016224 3.374204 2.684745 2.668521 2.668521 5.0201466 0.751263 0.013030 2.815195 2.076962 2.063932 2.063932 5.9399176 0.779236 0.010247 2.373778 1.604789 1.594541 1.594541 7.0282051 0.785889 0.007956 2.018100 1.240167 1.232211 1.232211 8.3158848 0.769901 0.006137 1.723031 0.959268 0.953130 0.953130 9.8394875 0.732420 0.004721 1.470479 0.742781 0.738060 0.738060 11.6422385 0.676777 0.003624 1.248777 0.575624 0.572000 0.572000 13.7752822 0.607963 0.002777 1.051486 0.446300 0.443523 0.443523 16.2991337 0.531855 0.002124 0.875843 0.346112 0.343988 0.343988 19.2853954 0.454254 0.001623 0.721082 0.268451 0.266828 0.266828 22.8187875 0.379990 0.001240 0.586995 0.208245 0.207005 0.207005 ============================= 5_D BHLYP results # Total energies # With solvated electron(s) -381.95978146 # No solvated electrons -381.94517874 # VEBE (eV) 0.39736 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.240696 (Ang) 7.006672 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008583 -0.002809 4.257059 4.245666 4.248476 4.248476 0.0885483 0.010894 -0.003485 5.081949 5.067570 5.071055 5.071055 0.1047717 0.013782 -0.004288 5.982781 5.964712 5.969000 5.969000 0.1239675 0.017369 -0.005227 6.944123 6.921527 6.926754 6.926754 0.1466804 0.021794 -0.006302 7.949692 7.921595 7.927898 7.927898 0.1735546 0.027211 -0.007500 8.985554 8.950844 8.958344 8.958344 0.2053525 0.033787 -0.008782 10.041823 9.999254 10.008036 10.008036 0.2429764 0.041705 -0.010077 11.111212 11.059430 11.069507 11.069507 0.2874935 0.051171 -0.011259 12.183459 12.121029 12.132288 12.132288 0.3401670 0.062426 -0.012140 13.235892 13.161326 13.173466 13.173466 0.4024910 0.075771 -0.012450 14.222734 14.134513 14.146963 14.146963 0.4762337 0.091603 -0.011852 15.068380 14.964925 14.976777 14.976777 0.5634874 0.110428 -0.010000 15.670671 15.550243 15.560243 15.560243 0.6667272 0.132847 -0.006643 15.917518 15.778028 15.784671 15.784671 0.7888823 0.159462 -0.001794 15.714902 15.553646 15.555440 15.555440 0.9334181 0.190766 0.004150 15.019020 14.832404 14.828254 14.828254 1.1044352 0.227091 0.010398 13.861485 13.644792 13.634394 13.634394 1.3067854 0.268661 0.015956 12.354308 12.101603 12.085647 12.085647 1.5462093 0.315719 0.019951 10.665221 10.369453 10.349502 10.349502 1.8294995 0.368578 0.021933 8.969989 8.623343 8.601410 8.601410 2.1646930 0.427420 0.021980 7.406591 7.001151 6.979171 6.979171 2.5612993 0.491743 0.020540 6.053883 5.582681 5.562141 5.562141 3.0305702 0.559686 0.018186 4.936463 4.394963 4.376777 4.376777 3.5858190 0.627590 0.015429 4.042241 3.430080 3.414651 3.414651 4.2427983 0.690107 0.012650 3.339927 2.662470 2.649819 2.649819 5.0201466 0.740965 0.010106 2.791406 2.060547 2.050441 2.050441 5.9399176 0.774190 0.007933 2.359276 1.593018 1.585085 1.585085 7.0282051 0.785376 0.006166 2.011057 1.231847 1.225681 1.225681 8.3158848 0.772580 0.004773 1.721202 0.953396 0.948623 0.948623 9.8394875 0.736663 0.003689 1.471581 0.738607 0.734918 0.734918 11.6422385 0.681117 0.002846 1.250901 0.572630 0.569784 0.569784 13.7752822 0.611430 0.002192 1.053375 0.444137 0.441945 0.441945 16.2991337 0.534062 0.001685 0.876919 0.344542 0.342857 0.342857 19.2853954 0.455258 0.001293 0.721274 0.267308 0.266015 0.266015 22.8187875 0.380081 0.000992 0.586500 0.207411 0.206419 0.206419 ============================= 5_E HF results # Total energies # With solvated electron(s) -380.12804018 # No solvated electrons -380.11837489 # VEBE (eV) 0.26301 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.226573 (Ang) 7.528375 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004542 -0.000477 4.250452 4.245433 4.245910 4.245910 0.0885483 0.005810 -0.000557 5.073473 5.067106 5.067663 5.067663 0.1047717 0.007416 -0.000639 5.972073 5.964018 5.964657 5.964657 0.1239675 0.009442 -0.000721 6.930900 6.920736 6.921458 6.921458 0.1466804 0.011983 -0.000802 7.933882 7.921096 7.921899 7.921899 0.1735546 0.015151 -0.000884 8.967471 8.951436 8.952320 8.952320 0.2053525 0.019078 -0.000967 10.022355 10.002310 10.003277 10.003277 0.2429764 0.023919 -0.001059 11.091965 11.066987 11.068046 11.068046 0.2874935 0.029868 -0.001159 12.166725 12.135698 12.136857 12.136857 0.3401670 0.037171 -0.001254 13.224299 13.185874 13.187128 13.187128 0.4024910 0.046153 -0.001308 14.218444 14.170983 14.172291 14.172291 0.4762337 0.057252 -0.001242 15.071854 15.013360 15.014602 15.014602 0.5634874 0.071038 -0.000941 15.679364 15.607385 15.608326 15.608326 0.6667272 0.088193 -0.000280 15.925255 15.836782 15.837062 15.837062 0.7888823 0.109442 0.000813 15.712772 15.604143 15.603330 15.603330 0.9334181 0.135461 0.002290 14.997892 14.864721 14.862431 14.862431 1.1044352 0.166835 0.003956 13.814978 13.652099 13.648143 13.648143 1.3067854 0.204098 0.005519 12.280756 12.082177 12.076658 12.076658 1.5462093 0.247826 0.006694 10.568216 10.327084 10.320390 10.320390 1.8294995 0.298605 0.007307 8.857464 8.566166 8.558859 8.558859 2.1646930 0.356813 0.007349 7.288396 6.938932 6.931583 6.931583 2.5612993 0.422168 0.006940 5.938953 5.523724 5.516784 5.516784 3.0305702 0.493145 0.006253 4.831252 4.344360 4.338107 4.338107 3.5858190 0.566471 0.005440 3.950767 3.389736 3.384296 3.384296 4.2427983 0.637002 0.004610 3.264462 2.632070 2.627460 2.627460 5.0201466 0.698164 0.003832 2.732910 2.038578 2.034746 2.034746 5.9399176 0.743008 0.003141 2.317399 1.577533 1.574391 1.574391 7.0282051 0.765626 0.002551 1.984056 1.220981 1.218430 1.218430 8.3158848 0.762535 0.002057 1.706141 0.945663 0.943606 0.943606 9.8394875 0.733579 0.001646 1.464917 0.732984 0.731338 0.731338 11.6422385 0.682073 0.001308 1.249244 0.568479 0.567171 0.567171 13.7752822 0.614049 0.001030 1.054083 0.441065 0.440035 0.440035 16.2991337 0.536838 0.000806 0.878318 0.342286 0.341480 0.341480 19.2853954 0.457492 0.000628 0.722533 0.265669 0.265042 0.265042 22.8187875 0.381605 0.000487 0.587347 0.206229 0.205742 0.205742 ============================= 5_E MP2 results # Total energies # With solvated electron(s) -381.11969430 # No solvated electrons -381.10615389 # VEBE (eV) 0.36845 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.148281 (Ang) 6.428591 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006195 -0.000959 4.241060 4.233907 4.234865 4.234865 0.0885483 0.007896 -0.001158 5.060945 5.051890 5.053049 5.053049 0.1047717 0.010046 -0.001386 5.955312 5.943880 5.945266 5.945266 0.1239675 0.012752 -0.001644 6.908445 6.894048 6.895692 6.895692 0.1466804 0.016149 -0.001935 7.903834 7.885750 7.887684 7.887684 0.1735546 0.020397 -0.002262 8.927440 8.904780 8.907042 8.907042 0.2053525 0.025693 -0.002630 9.969480 9.941157 9.943787 9.943787 0.2429764 0.032274 -0.003038 11.023079 10.987767 10.990805 10.990805 0.2874935 0.040439 -0.003468 12.078770 12.034863 12.038331 12.038331 0.3401670 0.050558 -0.003881 13.115106 13.060667 13.064548 13.064548 0.4024910 0.063104 -0.004179 14.087960 14.020677 14.024856 14.024856 0.4762337 0.078669 -0.004200 14.923730 14.840861 14.845061 14.845061 0.5634874 0.097967 -0.003719 15.522461 15.420775 15.424494 15.424494 0.6667272 0.121775 -0.002505 15.774114 15.649834 15.652339 15.652339 0.7888823 0.150814 -0.000430 15.585902 15.434658 15.435088 15.435088 0.9334181 0.185606 0.002415 14.913429 14.730238 14.727823 14.727823 1.1044352 0.226431 0.005659 13.785057 13.564285 13.558626 13.558626 1.3067854 0.273449 0.008743 12.307509 12.042803 12.034060 12.034060 1.5462093 0.326863 0.011121 10.643867 10.328125 10.317004 10.317004 1.8294995 0.386905 0.012465 8.968310 8.593870 8.581405 8.581405 2.1646930 0.453499 0.012747 7.419913 6.979161 6.966414 6.966414 2.5612993 0.525650 0.012175 6.079182 5.565708 5.553533 5.553533 3.0305702 0.600717 0.011049 4.971509 4.381841 4.370792 4.370792 3.5858190 0.673976 0.009641 4.084554 3.420219 3.410578 3.410578 4.2427983 0.738807 0.008161 3.386055 2.655410 2.647248 2.647248 5.0201466 0.787711 0.006751 2.836691 2.055731 2.048980 2.048980 5.9399176 0.813955 0.005493 2.398240 1.589778 1.584285 1.584285 7.0282051 0.813298 0.004422 2.038419 1.229542 1.225121 1.225121 8.3158848 0.785132 0.003532 1.733171 0.951571 0.948039 0.948039 9.8394875 0.732634 0.002803 1.466879 0.737048 0.734245 0.734245 11.6422385 0.661938 0.002211 1.231024 0.571297 0.569086 0.569086 13.7752822 0.580669 0.001733 1.021990 0.443054 0.441321 0.441321 16.2991337 0.496327 0.001351 0.838699 0.343723 0.342372 0.342372 19.2853954 0.415028 0.001049 0.680710 0.266731 0.265682 0.265682 22.8187875 0.340892 0.000813 0.547108 0.207029 0.206216 0.206216 ============================= 5_E LDA results # Total energies # With solvated electron(s) -379.42207340 # No solvated electrons -379.39173438 # VEBE (eV) 0.82557 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.763661 (Ang) 5.695882 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010655 -0.003435 4.241388 4.227298 4.230734 4.230734 0.0885483 0.013444 -0.004277 5.063937 5.046216 5.050493 5.050493 0.1047717 0.016913 -0.005290 5.962466 5.940263 5.945553 5.945553 0.1239675 0.021215 -0.006495 6.921579 6.893869 6.900364 6.900364 0.1466804 0.026535 -0.007907 7.924932 7.890490 7.898397 7.898397 0.1735546 0.033102 -0.009530 8.958385 8.915753 8.925283 8.925283 0.2053525 0.041189 -0.011343 10.011682 9.959150 9.970493 9.970493 0.2429764 0.051127 -0.013286 11.077105 11.012692 11.025978 11.025978 0.2874935 0.063314 -0.015230 12.144133 12.065589 12.080819 12.080819 0.3401670 0.078215 -0.016947 13.190475 13.095313 13.112260 13.112260 0.4024910 0.096371 -0.018074 14.172000 14.057555 14.075629 14.075629 0.4762337 0.118375 -0.018102 15.016516 14.880039 14.898141 14.898141 0.5634874 0.144822 -0.016427 15.626868 15.465619 15.482046 15.482046 0.6667272 0.176182 -0.012500 15.896123 15.707441 15.719941 15.719941 0.7888823 0.212622 -0.006087 15.732843 15.514134 15.520221 15.520221 0.9334181 0.253863 0.002452 15.090228 14.838817 14.836365 14.836365 1.1044352 0.299264 0.012048 13.990217 13.703001 13.690953 13.690953 1.3067854 0.348157 0.021130 12.531645 12.204618 12.183488 12.183488 1.5462093 0.400170 0.028172 10.872183 10.500185 10.472013 10.472013 1.8294995 0.455217 0.032255 9.185246 8.762284 8.730029 8.730029 2.1646930 0.513157 0.033311 7.612919 7.133073 7.099762 7.099762 2.5612993 0.573140 0.031907 6.240108 5.698875 5.666968 5.666968 3.0305702 0.632843 0.028852 5.096123 4.492133 4.463280 4.463280 3.5858190 0.688044 0.024914 4.171463 3.508333 3.483420 3.483420 4.2427983 0.732997 0.020715 3.435984 2.723703 2.702988 2.702988 5.0201466 0.761670 0.016719 2.852347 2.107395 2.090677 2.090677 5.9399176 0.769385 0.013209 2.384416 1.628240 1.615031 1.615031 7.0282051 0.754125 0.010299 2.001813 1.257987 1.247688 1.247688 8.3158848 0.716981 0.007973 1.681642 0.972634 0.964662 0.964662 9.8394875 0.661699 0.006145 1.408266 0.752712 0.746567 0.746567 11.6422385 0.593709 0.004720 1.171965 0.582976 0.578256 0.578256 13.7752822 0.519023 0.003612 0.967163 0.451752 0.448140 0.448140 16.2991337 0.443264 0.002756 0.790688 0.350180 0.347424 0.347424 19.2853954 0.370964 0.002098 0.640377 0.271511 0.269412 0.269412 22.8187875 0.305212 0.001598 0.514180 0.210565 0.208967 0.208967 ============================= 5_E B3LYP results # Total energies # With solvated electron(s) -382.18670677 # No solvated electrons -382.16205954 # VEBE (eV) 0.67069 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.953063 (Ang) 6.325286 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010160 -0.003333 4.255916 4.242424 4.245756 4.245756 0.0885483 0.012851 -0.004140 5.080706 5.063715 5.067855 5.067855 0.1047717 0.016203 -0.005104 5.981441 5.960134 5.965237 5.965237 0.1239675 0.020360 -0.006237 6.942637 6.916040 6.922277 6.922277 0.1466804 0.025487 -0.007545 7.947914 7.914882 7.922427 7.922427 0.1735546 0.031780 -0.009016 8.983171 8.942376 8.951391 8.951391 0.2053525 0.039456 -0.010613 10.038288 9.988219 9.998832 9.998832 0.2429764 0.048766 -0.012258 11.105733 11.044709 11.056967 11.056967 0.2874935 0.059989 -0.013812 12.175083 12.101282 12.115094 12.115094 0.3401670 0.073446 -0.015051 13.223787 13.135290 13.150341 13.150341 0.4024910 0.089503 -0.015646 14.206723 14.101574 14.117220 14.117220 0.4762337 0.108581 -0.015167 15.049707 14.925959 14.941126 14.941126 0.5634874 0.131143 -0.013138 15.652804 15.508523 15.521661 15.521661 0.6667272 0.157645 -0.009177 15.906519 15.739697 15.748874 15.748874 0.7888823 0.188418 -0.003206 15.718680 15.527056 15.530262 15.530262 0.9334181 0.223577 0.004336 15.044923 14.825682 14.821346 14.821346 1.1044352 0.263084 0.012447 13.912692 13.662055 13.649608 13.649608 1.3067854 0.306958 0.019787 12.427360 12.140189 12.120402 12.120402 1.5462093 0.355434 0.025150 10.751334 10.421050 10.395900 10.395900 1.8294995 0.408810 0.027903 9.059315 8.678408 8.650505 8.650505 2.1646930 0.467052 0.028129 7.491648 7.052725 7.024597 7.024597 2.5612993 0.529245 0.026411 6.130155 5.627321 5.600910 5.600910 3.0305702 0.593038 0.023491 5.001287 4.431739 4.408249 4.408249 3.5858190 0.654353 0.020021 4.093686 3.459354 3.439333 3.439333 4.2427983 0.707687 0.016495 3.376340 2.685148 2.668653 2.668653 5.0201466 0.747086 0.013245 2.811549 2.077709 2.064464 2.064464 5.9399176 0.767479 0.010454 2.362761 1.605736 1.595282 1.595282 7.0282051 0.765851 0.008170 1.998772 1.241091 1.232921 1.232921 8.3158848 0.741820 0.006354 1.695469 0.960004 0.953650 0.953650 9.8394875 0.697561 0.004927 1.435907 0.743273 0.738346 0.738346 11.6422385 0.637278 0.003809 1.209375 0.575906 0.572098 0.572098 13.7752822 0.566439 0.002933 1.009946 0.446441 0.443508 0.443508 16.2991337 0.490880 0.002251 0.834804 0.346176 0.343925 0.343925 19.2853954 0.415912 0.001724 0.682670 0.268481 0.266758 0.266758 22.8187875 0.345646 0.001319 0.552592 0.208264 0.206946 0.206946 ============================= 5_E BHLYP results # Total energies # With solvated electron(s) -381.96154446 # No solvated electrons -381.94389993 # VEBE (eV) 0.48013 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 12.305525 (Ang) 6.511801 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008899 -0.002800 4.257301 4.245603 4.248402 4.248402 0.0885483 0.011279 -0.003469 5.082243 5.067495 5.070964 5.070964 0.1047717 0.014250 -0.004264 5.983138 5.964623 5.968888 5.968888 0.1239675 0.017941 -0.005192 6.944555 6.921422 6.926614 6.926614 0.1466804 0.022499 -0.006253 7.950219 7.921467 7.927720 7.927720 0.1735546 0.028091 -0.007433 8.986206 8.950682 8.958115 8.958115 0.2053525 0.034905 -0.008695 10.042643 9.999043 10.007738 10.007738 0.2429764 0.043147 -0.009970 11.112265 11.059148 11.069118 11.069118 0.2874935 0.053053 -0.011137 12.184838 12.120648 12.131785 12.131785 0.3401670 0.064891 -0.012009 13.237723 13.160823 13.172832 13.172832 0.4024910 0.078980 -0.012319 14.225189 14.133890 14.146209 14.146209 0.4762337 0.095716 -0.011725 15.071715 14.964274 14.975999 14.975999 0.5634874 0.115575 -0.009860 15.675318 15.549883 15.559743 15.559743 0.6667272 0.139090 -0.006446 15.924231 15.778695 15.785141 15.785141 0.7888823 0.166765 -0.001467 15.724820 15.556588 15.558055 15.558055 0.9334181 0.198989 0.004678 15.033276 14.838965 14.834287 14.834287 1.1044352 0.236053 0.011154 13.880146 13.655247 13.644093 13.644093 1.3067854 0.278285 0.016885 12.375502 12.114102 12.097217 12.097217 1.5462093 0.326130 0.020930 10.685935 10.380735 10.359805 10.359805 1.8294995 0.379993 0.022825 8.988098 8.630931 8.608106 8.608106 2.1646930 0.439842 0.022685 7.421849 7.004693 6.982007 6.982007 2.5612993 0.504690 0.021024 6.067074 5.583408 5.562384 5.562384 3.0305702 0.572069 0.018471 4.948035 4.394437 4.375966 4.375966 3.5858190 0.637751 0.015570 4.051598 3.429417 3.413847 3.413847 4.2427983 0.696007 0.012711 3.345494 2.662199 2.649487 2.649487 5.0201466 0.740512 0.010140 2.791120 2.060747 2.050607 2.050607 5.9399176 0.765671 0.007973 2.351219 1.593522 1.585549 1.585549 7.0282051 0.767882 0.006225 1.994077 1.232420 1.226195 1.226195 8.3158848 0.746321 0.004847 1.695339 0.953865 0.949018 0.949018 9.8394875 0.703036 0.003769 1.438178 0.738910 0.735141 0.735141 11.6422385 0.642471 0.002923 1.212338 0.572790 0.569866 0.569866 13.7752822 0.570575 0.002260 1.012524 0.444209 0.441949 0.441949 16.2991337 0.493696 0.001742 0.836532 0.344577 0.342836 0.342836 19.2853954 0.417518 0.001339 0.683515 0.267337 0.265998 0.265998 22.8187875 0.346330 0.001028 0.552745 0.207443 0.206415 0.206415 ============================= 5_F HF results # Total energies # With solvated electron(s) -380.12280508 # No solvated electrons -380.11310813 # VEBE (eV) 0.26387 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 15.446208 (Ang) 8.173778 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.003833 -0.000322 4.248790 4.244635 4.244958 4.244958 0.0885483 0.004906 -0.000369 5.071337 5.066062 5.066431 5.066431 0.1047717 0.006268 -0.000414 5.969326 5.962643 5.963057 5.963057 0.1239675 0.007990 -0.000456 6.927362 6.918915 6.919371 6.919371 0.1466804 0.010157 -0.000494 7.929323 7.918672 7.919167 7.919167 0.1735546 0.012868 -0.000532 8.961600 8.948200 8.948733 8.948733 0.2053525 0.016245 -0.000576 10.014810 9.997989 9.998565 9.998565 0.2429764 0.020434 -0.000632 11.082310 11.061244 11.061876 11.061876 0.2874935 0.025619 -0.000707 12.154463 12.128137 12.128844 12.128844 0.3401670 0.032036 -0.000794 13.208900 13.176070 13.176864 13.176864 0.4024910 0.040002 -0.000860 14.199395 14.158533 14.159393 14.159393 0.4762337 0.049935 -0.000837 15.048718 14.997946 14.998783 14.998783 0.5634874 0.062374 -0.000615 15.651831 15.588842 15.589457 15.589457 0.6667272 0.077950 -0.000083 15.893187 15.815154 15.815237 15.815237 0.7888823 0.097322 0.000820 15.676342 15.579840 15.579020 15.579020 0.9334181 0.121090 0.002034 14.958020 14.838964 14.836930 14.836930 1.1044352 0.149767 0.003376 13.773961 13.627570 13.624194 13.624194 1.3067854 0.183864 0.004608 12.242123 12.062867 12.058259 12.058259 1.5462093 0.224001 0.005527 10.534891 10.316417 10.310890 10.310890 1.8294995 0.270945 0.006025 8.829609 8.564690 8.558665 8.558665 2.1646930 0.325449 0.006103 7.263390 6.944043 6.937941 6.937941 2.5612993 0.387836 0.005834 5.913583 5.531581 5.525748 5.525748 3.0305702 0.457366 0.005327 4.803955 4.351917 4.346590 4.346590 3.5858190 0.531610 0.004692 3.922402 3.395485 3.390792 3.390792 4.2427983 0.606098 0.004015 3.237812 2.635729 2.631715 2.631715 5.0201466 0.674497 0.003357 2.711653 2.040513 2.037155 2.037155 5.9399176 0.729457 0.002761 2.305015 1.578318 1.575557 1.575557 7.0282051 0.763996 0.002244 1.982907 1.221156 1.218912 1.218912 8.3158848 0.773092 0.001810 1.716912 0.945629 0.943819 0.943819 9.8394875 0.754985 0.001451 1.486521 0.732987 0.731535 0.731535 11.6422385 0.711707 0.001158 1.279178 0.568629 0.567471 0.567471 13.7752822 0.648624 0.000919 1.089082 0.441378 0.440459 0.440459 16.2991337 0.573084 0.000726 0.915083 0.342724 0.341998 0.341998 19.2853954 0.492706 0.000571 0.758310 0.266175 0.265604 0.265604 22.8187875 0.413925 0.000448 0.620225 0.206748 0.206300 0.206300 ============================= 5_F MP2 results # Total energies # With solvated electron(s) -381.11032039 # No solvated electrons -381.09717465 # VEBE (eV) 0.35771 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.430625 (Ang) 7.107178 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005097 -0.000675 4.239043 4.233270 4.233945 4.233945 0.0885483 0.006504 -0.000810 5.058364 5.051050 5.051861 5.051861 0.1047717 0.008284 -0.000963 5.952008 5.942761 5.943724 5.943724 0.1239675 0.010532 -0.001136 6.904211 6.892543 6.893679 6.893679 0.1466804 0.013363 -0.001332 7.898402 7.883707 7.885038 7.885038 0.1735546 0.016920 -0.001557 8.920466 8.901989 8.903546 8.903546 0.2053525 0.021379 -0.001820 9.960532 9.937333 9.939153 9.939153 0.2429764 0.026960 -0.002125 11.011626 10.982541 10.984666 10.984666 0.2874935 0.033938 -0.002468 12.064183 12.027777 12.030245 12.030245 0.3401670 0.042668 -0.002815 13.096680 13.051197 13.054012 13.054012 0.4024910 0.053603 -0.003091 14.064958 14.008264 14.011355 14.011355 0.4762337 0.067312 -0.003156 14.895442 14.824974 14.828130 14.828130 0.5634874 0.084481 -0.002812 15.488274 15.400981 15.403793 15.403793 0.6667272 0.105850 -0.001859 15.733602 15.625893 15.627752 15.627752 0.7888823 0.132097 -0.000193 15.539052 15.406762 15.406955 15.406955 0.9334181 0.163711 0.002086 14.861208 14.699583 14.697497 14.697497 1.1044352 0.200959 0.004653 13.730160 13.533854 13.529201 13.529201 1.3067854 0.244028 0.007064 12.254178 12.017214 12.010150 12.010150 1.5462093 0.293231 0.008925 10.595817 10.311511 10.302586 10.302586 1.8294995 0.349078 0.010022 8.926287 8.587232 8.577210 8.577210 2.1646930 0.412038 0.010337 7.381640 6.979939 6.969602 6.969602 2.5612993 0.481944 0.009996 6.041793 5.569846 5.559850 5.559850 3.0305702 0.557160 0.009192 4.934039 4.386071 4.376879 4.376879 3.5858190 0.633892 0.008119 4.048716 3.422942 3.414823 3.414823 4.2427983 0.706068 0.006939 3.355494 2.656365 2.649426 2.649426 5.0201466 0.766062 0.005778 2.815627 2.055343 2.049565 2.049565 5.9399176 0.806205 0.004720 2.390139 1.588655 1.583935 1.583935 7.0282051 0.820650 0.003806 2.045048 1.228204 1.224398 1.224398 8.3158848 0.806899 0.003043 1.754219 0.950363 0.947320 0.947320 9.8394875 0.766417 0.002420 1.500136 0.736139 0.733719 0.733719 11.6422385 0.704164 0.001916 1.272974 0.570726 0.568810 0.568810 13.7752822 0.627311 0.001512 1.068583 0.442785 0.441273 0.441273 16.2991337 0.543616 0.001189 0.886109 0.343682 0.342493 0.342493 19.2853954 0.459980 0.000932 0.725888 0.266840 0.265908 0.265908 22.8187875 0.381546 0.000729 0.588036 0.207220 0.206491 0.206491 ============================= 5_F LDA results # Total energies # With solvated electron(s) -379.40570333 # No solvated electrons -379.37595044 # VEBE (eV) 0.80962 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.441689 (Ang) 6.054679 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009322 -0.003057 4.240032 4.227653 4.230710 4.230710 0.0885483 0.011769 -0.003813 5.062234 5.046652 5.050465 5.050465 0.1047717 0.014816 -0.004727 5.960324 5.940780 5.945508 5.945508 0.1239675 0.018598 -0.005820 6.918871 6.894453 6.900273 6.900273 0.1466804 0.023284 -0.007108 7.921486 7.891095 7.898203 7.898203 0.1735546 0.029078 -0.008596 8.953956 8.916282 8.924879 8.924879 0.2053525 0.036233 -0.010271 10.005932 9.959428 9.969699 9.969699 0.2429764 0.045059 -0.012079 11.069567 11.012429 11.024508 11.024508 0.2874935 0.055938 -0.013902 12.134185 12.064345 12.078247 12.078247 0.3401670 0.069337 -0.015529 13.177318 13.092452 13.107981 13.107981 0.4024910 0.085816 -0.016619 14.154653 14.052218 14.068837 14.068837 0.4762337 0.106025 -0.016695 14.993834 14.871114 14.887809 14.887809 0.5634874 0.130649 -0.015188 15.597593 15.451756 15.466944 15.466944 0.6667272 0.160283 -0.011596 15.859027 15.687148 15.698744 15.698744 0.7888823 0.195219 -0.005730 15.687126 15.486177 15.491907 15.491907 0.9334181 0.235271 0.002031 15.036468 14.803228 14.801197 14.801197 1.1044352 0.279796 0.010672 13.931655 13.662531 13.651859 13.651859 1.3067854 0.328013 0.018788 12.474275 12.165050 12.146262 12.146262 1.5462093 0.379415 0.025084 10.822199 10.467868 10.442784 10.442784 1.8294995 0.433995 0.028805 9.145663 8.740474 8.711668 8.711668 2.1646930 0.492034 0.029882 7.582813 7.120662 7.090780 7.090780 2.5612993 0.553318 0.028750 6.216852 5.692285 5.663534 5.663534 3.0305702 0.616075 0.026072 5.077920 4.487917 4.461845 4.461845 3.5858190 0.676305 0.022521 4.158245 3.504461 3.481940 3.481940 4.2427983 0.728052 0.018684 3.428871 2.719503 2.700819 2.700819 5.0201466 0.764623 0.015008 2.852609 2.102994 2.087986 2.087986 5.9399176 0.780312 0.011777 2.392575 1.624041 1.612264 1.612264 7.0282051 0.771962 0.009112 2.017218 1.254368 1.245256 1.245256 8.3158848 0.739772 0.007006 1.702595 0.969829 0.962822 0.962822 9.8394875 0.687116 0.005382 1.432535 0.750800 0.745418 0.745418 11.6422385 0.619581 0.004141 1.197350 0.581910 0.577768 0.577768 13.7752822 0.543677 0.003194 0.991878 0.451394 0.448201 0.448201 16.2991337 0.465625 0.002468 0.813503 0.350346 0.347878 0.347878 19.2853954 0.390495 0.001910 0.660595 0.272010 0.270100 0.270100 22.8187875 0.321784 0.001480 0.531538 0.211233 0.209754 0.209754 ============================= 5_F B3LYP results # Total energies # With solvated electron(s) -382.17995056 # No solvated electrons -382.15569977 # VEBE (eV) 0.65990 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 12.636041 (Ang) 6.686702 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008991 -0.003010 4.253914 4.241914 4.244923 4.244923 0.0885483 0.011377 -0.003745 5.078162 5.063039 5.066784 5.066784 0.1047717 0.014352 -0.004626 5.978205 5.959227 5.963853 5.963853 0.1239675 0.018045 -0.005667 6.938522 6.914810 6.920477 6.920477 0.1466804 0.022608 -0.006873 7.942673 7.913193 7.920066 7.920066 0.1735546 0.028217 -0.008238 8.976491 8.940036 8.948274 8.948274 0.2053525 0.035078 -0.009729 10.029773 9.984966 9.994695 9.994695 0.2429764 0.043428 -0.011275 11.094895 11.040192 11.051467 11.051467 0.2874935 0.053542 -0.012749 12.161347 12.095056 12.107805 12.107805 0.3401670 0.065744 -0.013939 13.206507 13.126824 13.140763 13.140763 0.4024910 0.080413 -0.014537 14.185222 14.090272 14.104809 14.104809 0.4762337 0.098003 -0.014133 15.023335 14.911199 14.925332 14.925332 0.5634874 0.119028 -0.012277 15.620996 15.489691 15.501968 15.501968 0.6667272 0.143995 -0.008615 15.868862 15.716252 15.724867 15.724867 0.7888823 0.173288 -0.003099 15.675136 15.498749 15.501848 15.501848 0.9334181 0.207058 0.003822 14.996477 14.793241 14.789419 14.789419 1.1044352 0.245259 0.011192 13.862310 13.628243 13.617051 13.617051 1.3067854 0.287868 0.017802 12.379997 12.109931 12.092129 12.092129 1.5462093 0.335103 0.022619 10.711721 10.399237 10.376618 10.376618 1.8294995 0.387432 0.025127 9.029127 8.666823 8.641695 8.641695 2.1646930 0.445273 0.025401 7.469123 7.049251 7.023850 7.023850 2.5612993 0.508344 0.023919 6.112387 5.627962 5.604042 5.604042 3.0305702 0.574853 0.021311 4.986635 4.433094 4.411783 4.411783 3.5858190 0.640975 0.018161 4.082494 3.459680 3.441519 3.441519 4.2427983 0.701035 0.014934 3.370211 2.684110 2.669176 2.669176 5.0201466 0.748433 0.011948 2.812183 2.075698 2.063749 2.063749 5.9399176 0.777058 0.009382 2.371002 1.603326 1.593944 1.593944 7.0282051 0.782693 0.007289 2.014173 1.238770 1.231480 1.231480 8.3158848 0.763959 0.005641 1.716409 0.958091 0.952450 0.952450 9.8394875 0.722546 0.004364 1.460113 0.741931 0.737567 0.737567 11.6422385 0.662762 0.003380 1.234547 0.575166 0.571786 0.571786 13.7752822 0.590601 0.002621 1.034216 0.446236 0.443615 0.443615 16.2991337 0.512585 0.002034 0.856933 0.346382 0.344348 0.344348 19.2853954 0.434647 0.001579 0.702021 0.268953 0.267374 0.267374 22.8187875 0.361349 0.001226 0.568994 0.208871 0.207645 0.207645 ============================= 5_F BHLYP results # Total energies # With solvated electron(s) -381.95316908 # No solvated electrons -381.93583209 # VEBE (eV) 0.47176 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.270525 (Ang) 7.022456 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007779 -0.002500 4.255435 4.245156 4.247656 4.247656 0.0885483 0.009864 -0.003102 5.079864 5.066897 5.070000 5.070000 0.1047717 0.012470 -0.003820 5.980103 5.963813 5.967633 5.967633 0.1239675 0.015710 -0.004662 6.940679 6.920306 6.924968 6.924968 0.1466804 0.019718 -0.005629 7.945261 7.919914 7.925543 7.925543 0.1735546 0.024643 -0.006711 8.979857 8.948503 8.955214 8.955214 0.2053525 0.030660 -0.007877 10.034512 9.995975 10.003852 10.003852 0.2429764 0.037961 -0.009066 11.101869 11.054842 11.063908 11.063908 0.2874935 0.046772 -0.010167 12.171605 12.114666 12.124833 12.124833 0.3401670 0.057359 -0.011008 13.221014 13.152647 13.163655 13.163655 0.4024910 0.070049 -0.011338 14.204340 14.122953 14.134291 14.134291 0.4762337 0.085249 -0.010835 15.046093 14.950009 14.960844 14.960844 0.5634874 0.103457 -0.009153 15.644385 15.531775 15.540928 15.540928 0.6667272 0.125227 -0.006033 15.887617 15.756357 15.762390 15.762390 0.7888823 0.151079 -0.001475 15.682529 15.529975 15.531450 15.531450 0.9334181 0.181403 0.004123 14.986269 14.808989 14.804866 14.804866 1.1044352 0.216471 0.009967 13.831180 13.624676 13.614709 13.614709 1.3067854 0.256585 0.015092 12.329070 12.087577 12.072485 12.072485 1.5462093 0.302216 0.018698 10.646198 10.362680 10.343982 10.343982 1.8294995 0.353976 0.020416 8.956319 8.622758 8.602343 8.602343 2.1646930 0.412312 0.020347 7.396147 7.004182 6.983835 6.983835 2.5612993 0.476926 0.018916 6.044666 5.586656 5.567740 5.567740 3.0305702 0.546045 0.016655 4.927541 4.398151 4.381496 4.381496 3.5858190 0.615913 0.014050 4.033746 3.431883 3.417833 3.417833 4.2427983 0.680861 0.011461 3.332439 2.663038 2.651578 2.651578 5.0201466 0.734104 0.009121 2.785288 2.060305 2.051184 2.051184 5.9399176 0.769077 0.007146 2.354296 1.592365 1.585219 1.585219 7.0282051 0.780907 0.005555 2.006415 1.231063 1.225508 1.225508 8.3158848 0.767536 0.004309 1.715898 0.952671 0.948362 0.948362 9.8394875 0.730143 0.003344 1.464877 0.738078 0.734734 0.734734 11.6422385 0.672833 0.002599 1.242617 0.572383 0.569784 0.569784 13.7752822 0.601703 0.002021 1.043875 0.444194 0.442172 0.442172 16.2991337 0.523588 0.001572 0.866878 0.344862 0.343290 0.343290 19.2853954 0.444812 0.001222 0.711400 0.267810 0.266588 0.266588 22.8187875 0.370289 0.000950 0.577344 0.208005 0.207054 0.207054 ============================= 6_A HF results # Total energies # With solvated electron(s) -456.16240879 # No solvated electrons -456.16312105 # VEBE (eV) -0.01938 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 23.560810 (Ang) 12.467839 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001417 -0.000049 5.099552 5.098086 5.098135 5.098135 0.0885483 0.001819 -0.000053 6.086945 6.085073 6.085127 6.085127 0.1047717 0.002332 -0.000057 7.164982 7.162594 7.162650 7.162650 0.1239675 0.002987 -0.000058 8.315217 8.312173 8.312230 8.312230 0.1466804 0.003820 -0.000058 9.518327 9.514449 9.514507 9.514507 0.1735546 0.004879 -0.000058 10.757992 10.753055 10.753113 10.753113 0.2053525 0.006221 -0.000059 12.022931 12.016651 12.016710 12.016710 0.2429764 0.007921 -0.000065 13.305104 13.297118 13.297183 13.297183 0.2874935 0.010070 -0.000080 14.592781 14.582631 14.582711 14.582711 0.3401670 0.012792 -0.000104 15.858829 15.845933 15.846037 15.846037 0.4024910 0.016243 -0.000133 17.047300 17.030924 17.031057 17.031057 0.4762337 0.020627 -0.000155 18.064799 18.044017 18.044172 18.044172 0.5634874 0.026212 -0.000148 18.784234 18.757874 18.758022 18.758022 0.6667272 0.033328 -0.000084 19.065459 19.032047 19.032131 19.032131 0.7888823 0.042375 0.000058 18.790743 18.748426 18.748368 18.748368 0.9334181 0.053822 0.000280 17.905909 17.852367 17.852087 17.852087 1.1044352 0.068204 0.000555 16.452439 16.384790 16.384235 16.384235 1.3067854 0.086152 0.000833 14.573080 14.487761 14.486928 14.486928 1.5462093 0.108418 0.001058 12.479141 12.371781 12.370723 12.370723 1.8294995 0.135908 0.001192 10.388987 10.254271 10.253079 10.253079 2.1646930 0.169677 0.001224 8.470543 8.302090 8.300866 8.300866 2.5612993 0.210866 0.001174 6.816891 6.607200 6.606025 6.606025 3.0305702 0.260523 0.001073 5.455709 5.196260 5.195187 5.195187 3.5858190 0.319286 0.000949 4.373167 4.054830 4.053881 4.053881 4.2427983 0.386939 0.000819 3.535234 3.149114 3.148295 3.148295 5.0201466 0.461870 0.000694 2.900819 2.439643 2.438949 2.438949 5.9399176 0.540571 0.000579 2.428350 1.888358 1.887779 1.887779 7.0282051 0.617398 0.000477 2.078732 1.461811 1.461334 1.461334 8.3158848 0.684868 0.000388 1.816736 1.132257 1.131868 1.131868 9.8394875 0.734723 0.000312 1.611981 0.877570 0.877258 0.877258 11.6422385 0.759721 0.000248 1.440017 0.680544 0.680296 0.680296 13.7752822 0.755658 0.000195 1.283427 0.527964 0.527769 0.527769 16.2991337 0.722795 0.000152 1.132353 0.409710 0.409558 0.409558 19.2853954 0.665901 0.000118 0.983795 0.318013 0.317895 0.317895 22.8187875 0.592810 0.000091 0.839603 0.246884 0.246793 0.246793 ============================= 6_A MP2 results # Total energies # With solvated electron(s) -457.35400155 # No solvated electrons -457.35368391 # VEBE (eV) 0.00864 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 22.323712 (Ang) 11.813195 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001832 -0.000172 5.086399 5.084395 5.084567 5.084567 0.0885483 0.002342 -0.000208 6.069525 6.066975 6.067183 6.067183 0.1047717 0.002991 -0.000249 7.141851 7.138610 7.138859 7.138859 0.1239675 0.003817 -0.000297 8.284465 8.280351 8.280648 8.280648 0.1466804 0.004868 -0.000352 9.477486 9.472266 9.472618 9.472618 0.1735546 0.006205 -0.000417 10.703961 10.697339 10.697756 10.697756 0.2053525 0.007904 -0.000494 11.952001 11.943603 11.944097 11.944097 0.2429764 0.010067 -0.000584 13.213146 13.202495 13.203079 13.203079 0.2874935 0.012822 -0.000687 14.475746 14.462237 14.462924 14.462924 0.3401670 0.016332 -0.000795 15.713675 15.696548 15.697343 15.697343 0.4024910 0.020804 -0.000891 16.873468 16.851773 16.852664 16.852664 0.4762337 0.026502 -0.000941 17.866118 17.838675 17.839616 17.839616 0.5634874 0.033751 -0.000898 18.570724 18.536075 18.536973 18.536973 0.6667272 0.042936 -0.000707 18.853892 18.810249 18.810956 18.810956 0.7888823 0.054493 -0.000336 18.602591 18.547762 18.548098 18.548098 0.9334181 0.068899 0.000210 17.762173 17.693484 17.693274 17.693274 1.1044352 0.086666 0.000862 16.366988 16.281184 16.280322 16.280322 1.3067854 0.108394 0.001507 14.548009 14.441122 14.439615 14.439615 1.5462093 0.134817 0.002027 12.505070 12.372280 12.370253 12.370253 1.8294995 0.166863 0.002344 10.450044 10.285525 10.283181 10.283181 2.1646930 0.205647 0.002442 8.550738 8.347533 8.345091 8.345091 2.5612993 0.252369 0.002362 6.904445 6.654438 6.652076 6.652076 3.0305702 0.308068 0.002163 5.544150 5.238245 5.236082 5.236082 3.5858190 0.373224 0.001902 4.460153 4.088832 4.086929 4.086929 4.2427983 0.447236 0.001621 3.620642 3.175027 3.173406 3.173406 5.0201466 0.527844 0.001349 2.985076 2.458580 2.457231 2.457231 5.9399176 0.610669 0.001103 2.511355 1.901788 1.900686 1.900686 7.0282051 0.689091 0.000889 2.159343 1.471140 1.470252 1.470252 8.3158848 0.754776 0.000709 1.892732 1.138666 1.137956 1.137956 9.8394875 0.799042 0.000562 1.680452 0.881972 0.881410 0.881410 11.6422385 0.814952 0.000441 1.498112 0.683601 0.683160 0.683160 13.7752822 0.799446 0.000344 1.329231 0.530129 0.529785 0.529785 16.2991337 0.754490 0.000267 1.165502 0.411280 0.411013 0.411013 19.2853954 0.686536 0.000206 1.005505 0.319176 0.318969 0.318969 22.8187875 0.604546 0.000159 0.852148 0.247760 0.247601 0.247601 ============================= 6_A LDA results # Total energies # With solvated electron(s) -455.31847579 # No solvated electrons -455.30476547 # VEBE (eV) 0.37308 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 17.528536 (Ang) 9.275698 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007250 -0.002783 5.086853 5.076820 5.079603 5.079603 0.0885483 0.009078 -0.003499 6.073226 6.060649 6.064148 6.064148 0.1047717 0.011333 -0.004375 7.150622 7.134915 7.139290 7.139290 0.1239675 0.014118 -0.005431 8.300531 8.280983 8.286414 8.286414 0.1466804 0.017571 -0.006682 9.503292 9.479039 9.485721 9.485721 0.1735546 0.021871 -0.008132 10.741863 10.711860 10.719992 10.719992 0.2053525 0.027252 -0.009759 12.003844 11.966833 11.976592 11.976592 0.2429764 0.034015 -0.011500 13.279841 13.234326 13.245826 13.245826 0.2874935 0.042527 -0.013239 14.557061 14.501295 14.514534 14.514534 0.3401670 0.053216 -0.014776 15.808533 15.740541 15.755317 15.755317 0.4024910 0.066540 -0.015815 16.981007 16.898652 16.914467 16.914467 0.4762337 0.082941 -0.015963 17.987421 17.888517 17.904480 17.904480 0.5634874 0.102762 -0.014783 18.710469 18.592924 18.607707 18.607707 0.6667272 0.126162 -0.011896 19.020608 18.882550 18.894446 18.894446 0.7888823 0.153032 -0.007155 18.806337 18.646150 18.653305 18.653305 0.9334181 0.182995 -0.000822 18.009850 17.826033 17.826855 17.826855 1.1044352 0.215562 0.006352 16.657632 16.448422 16.442070 16.442070 1.3067854 0.250403 0.013244 14.871438 14.634279 14.621035 14.621035 1.5462093 0.287583 0.018724 12.845154 12.576295 12.557571 12.557571 1.8294995 0.327637 0.022065 10.790159 10.484587 10.462522 10.462522 2.1646930 0.371495 0.023136 8.877887 8.529528 8.506392 8.506392 2.5612993 0.420197 0.022293 7.210418 6.812514 6.790221 6.790221 3.0305702 0.474310 0.020101 5.824284 5.370075 5.349973 5.349973 3.5858190 0.533234 0.017148 4.711207 4.195120 4.177972 4.177972 4.2427983 0.594650 0.013951 3.838980 3.258280 3.244329 3.244329 5.0201466 0.654491 0.010916 3.165857 2.522282 2.511367 2.511367 5.9399176 0.707564 0.008295 2.649036 1.949767 1.941472 1.941472 7.0282051 0.748512 0.006187 2.249345 1.507020 1.500833 1.500833 8.3158848 0.772574 0.004571 1.933489 1.165485 1.160914 1.160914 9.8394875 0.776065 0.003366 1.674757 0.902058 0.898692 0.898692 11.6422385 0.756943 0.002477 1.453117 0.698651 0.696174 0.696174 13.7752822 0.715617 0.001824 1.255178 0.541385 0.539561 0.539561 16.2991337 0.655466 0.001344 1.073794 0.419672 0.418328 0.418328 19.2853954 0.582367 0.000993 0.906796 0.325423 0.324430 0.324430 22.8187875 0.503290 0.000736 0.754967 0.252413 0.251677 0.251677 ============================= 6_A B3LYP results # Total energies # With solvated electron(s) -458.62984885 # No solvated electrons -458.62066637 # VEBE (eV) 0.24987 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 20.118215 (Ang) 10.646097 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006044 -0.002317 5.103874 5.095513 5.097830 5.097830 0.0885483 0.007602 -0.002905 6.092812 6.082305 6.085210 6.085210 0.1047717 0.009532 -0.003616 7.172697 7.159548 7.163164 7.163164 0.1239675 0.011920 -0.004465 8.324909 8.308524 8.312989 8.312989 0.1466804 0.014873 -0.005455 9.529735 9.509407 9.514862 9.514862 0.1735546 0.018523 -0.006578 10.770176 10.745075 10.751653 10.751653 0.2053525 0.023033 -0.007807 12.033989 12.003149 12.010956 12.010956 0.2429764 0.028600 -0.009075 13.311995 13.274320 13.283395 13.283395 0.2874935 0.035451 -0.010276 14.591507 14.545780 14.556056 14.556056 0.3401670 0.043845 -0.011240 15.845229 15.790144 15.801384 15.801384 0.4024910 0.054049 -0.011739 17.018704 16.952916 16.964655 16.964655 0.4762337 0.066323 -0.011488 18.022466 17.944655 17.956143 17.956143 0.5634874 0.080900 -0.010192 18.735884 18.644792 18.654984 18.654984 0.6667272 0.097949 -0.007632 19.026381 18.920800 18.928432 18.928432 0.7888823 0.117565 -0.003788 18.781668 18.660315 18.664103 18.664103 0.9334181 0.139798 0.001061 17.946961 17.808224 17.807163 17.807163 1.1044352 0.164748 0.006300 16.555342 16.396894 16.390594 16.390594 1.3067854 0.192728 0.011104 14.736238 14.554614 14.543510 14.543510 1.5462093 0.224339 0.014703 12.688935 12.479299 12.464596 12.464596 1.8294995 0.260416 0.016660 10.626060 10.382304 10.365644 10.365644 2.1646930 0.301908 0.016978 8.716711 8.431781 8.414803 8.414803 2.5612993 0.349691 0.015990 7.059109 6.725409 6.709419 6.709419 3.0305702 0.404245 0.014153 5.686377 5.296285 5.282132 5.282132 3.5858190 0.465201 0.011902 4.588230 4.134931 4.123029 4.123029 4.2427983 0.530898 0.009594 3.731905 3.210601 3.201006 3.201006 5.0201466 0.598184 0.007482 3.076051 2.485350 2.477868 2.477868 5.9399176 0.662601 0.005703 2.578503 1.921605 1.915902 1.915902 7.0282051 0.718832 0.004291 2.200274 1.485733 1.481441 1.481441 8.3158848 0.761166 0.003213 1.907393 1.149439 1.146227 1.146227 9.8394875 0.784046 0.002402 1.671596 0.889953 0.887550 0.887550 11.6422385 0.783074 0.001796 1.470779 0.689501 0.687704 0.687704 13.7752822 0.756453 0.001343 1.289566 0.534456 0.533113 0.533113 16.2991337 0.706100 0.001004 1.119517 0.414421 0.413417 0.413417 19.2853954 0.637514 0.000751 0.958200 0.321436 0.320685 0.320685 22.8187875 0.558289 0.000563 0.807107 0.249382 0.248818 0.248818 ============================= 6_A BHLYP results # Total energies # With solvated electron(s) -458.36141865 # No solvated electrons -458.35853212 # VEBE (eV) 0.07855 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 21.574035 (Ang) 11.416483 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004199 -0.001503 5.105191 5.099489 5.100992 5.100992 0.0885483 0.005303 -0.001880 6.094224 6.087042 6.088921 6.088921 0.1047717 0.006678 -0.002333 7.174197 7.165186 7.167519 7.167519 0.1239675 0.008388 -0.002871 8.326546 8.315288 8.318158 8.318158 0.1466804 0.010507 -0.003493 9.531678 9.517678 9.521171 9.521171 0.1735546 0.013128 -0.004195 10.772801 10.755478 10.759673 10.759673 0.2053525 0.016365 -0.004952 12.037952 12.016635 12.021587 12.021587 0.2429764 0.020348 -0.005723 13.318258 13.292187 13.297910 13.297910 0.2874935 0.025231 -0.006437 14.601232 14.569564 14.576001 14.576001 0.3401670 0.031194 -0.006985 15.859440 15.821261 15.828246 15.828246 0.4024910 0.038436 -0.007219 17.037655 16.992000 16.999219 16.999219 0.4762337 0.047178 -0.006965 18.044764 17.990621 17.997586 17.997586 0.5634874 0.057668 -0.006041 18.757647 18.693938 18.699979 18.699979 0.6667272 0.070172 -0.004322 19.041016 18.966522 18.970844 18.970844 0.7888823 0.084979 -0.001810 18.780903 18.694114 18.695924 18.695924 0.9334181 0.102412 0.001298 17.923314 17.822200 17.820902 17.820902 1.1044352 0.122875 0.004605 16.505106 16.386836 16.382231 16.382231 1.3067854 0.146933 0.007588 14.661195 14.521850 14.514262 14.514262 1.5462093 0.175349 0.009770 12.595596 12.430017 12.420247 12.420247 1.8294995 0.209058 0.010892 10.523053 10.324887 10.313995 10.313995 2.1646930 0.249082 0.010973 8.612063 8.373955 8.362982 8.362982 2.5612993 0.296397 0.010237 6.958746 6.672585 6.662349 6.662349 3.0305702 0.351684 0.008986 5.594022 5.251324 5.242338 5.242338 3.5858190 0.414939 0.007505 4.506121 4.098687 4.091181 4.091181 4.2427983 0.485018 0.006023 3.661621 3.182626 3.176603 3.176603 5.0201466 0.559256 0.004691 3.019048 2.464484 2.459792 2.459792 5.9399176 0.633316 0.003587 2.536142 1.906413 1.902826 1.902826 7.0282051 0.701329 0.002719 2.173431 1.474821 1.472102 1.472102 8.3158848 0.756350 0.002058 1.895927 1.141635 1.139577 1.139577 9.8394875 0.791279 0.001558 1.674082 0.884361 0.882803 0.882803 11.6422385 0.800359 0.001179 1.484660 0.685481 0.684302 0.684302 13.7752822 0.780954 0.000892 1.311620 0.531558 0.530666 0.530666 16.2991337 0.734741 0.000673 1.146392 0.412325 0.411652 0.411652 19.2853954 0.667473 0.000508 0.986881 0.319916 0.319407 0.319407 22.8187875 0.587332 0.000384 0.835220 0.248272 0.247888 0.247888 ============================= 6_B HF results # Total energies # With solvated electron(s) -456.15099761 # No solvated electrons -456.13213316 # VEBE (eV) 0.51333 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.723804 (Ang) 5.674791 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008489 -0.001350 5.102354 5.092516 5.093865 5.093865 0.0885483 0.010840 -0.001612 6.090438 6.077986 6.079598 6.079598 0.1047717 0.013803 -0.001900 7.169322 7.153619 7.155519 7.155519 0.1239675 0.017512 -0.002207 8.320602 8.300883 8.303090 8.303090 0.1466804 0.022120 -0.002527 9.525020 9.500373 9.502900 9.502900 0.1735546 0.027793 -0.002854 10.766348 10.735701 10.738555 10.738555 0.2053525 0.034714 -0.003176 12.033448 11.995558 11.998734 11.998734 0.2429764 0.043086 -0.003477 13.318483 13.271920 13.275397 13.275397 0.2874935 0.053143 -0.003729 14.610014 14.553142 14.556871 14.556871 0.3401670 0.065186 -0.003872 15.881304 15.812246 15.816118 15.816118 0.4024910 0.079624 -0.003801 17.076943 16.993518 16.997319 16.997319 0.4762337 0.097030 -0.003351 18.104255 18.003874 18.007225 18.007225 0.5634874 0.118169 -0.002316 18.837149 18.716664 18.718980 18.718980 0.6667272 0.143938 -0.000514 19.136889 18.992437 18.992951 18.992951 0.7888823 0.175198 0.002100 18.887544 18.714446 18.712346 18.712346 0.9334181 0.212539 0.005332 18.036519 17.829312 17.823980 17.823980 1.1044352 0.256151 0.008737 16.625191 16.377777 16.369040 16.369040 1.3067854 0.305901 0.011746 14.793159 14.499004 14.487258 14.487258 1.5462093 0.361531 0.013873 12.746279 12.398621 12.384748 12.384748 1.8294995 0.422696 0.014880 10.697891 10.290075 10.275195 10.275195 2.1646930 0.488586 0.014807 8.813183 8.339404 8.324597 8.324597 2.5612993 0.557282 0.013903 7.183969 6.640590 6.626688 6.626688 3.0305702 0.625156 0.012489 5.835883 5.223215 5.210726 5.210726 3.5858190 0.686789 0.010850 4.751024 4.075085 4.064235 4.064235 4.2427983 0.735594 0.009185 3.889998 3.163589 3.154404 3.154404 5.0201466 0.765149 0.007619 3.207202 2.449672 2.442053 2.442053 5.9399176 0.770816 0.006220 2.659859 1.895263 1.889043 1.889043 7.0282051 0.751039 0.005015 2.212701 1.466676 1.461662 1.461662 8.3158848 0.707746 0.004003 1.839581 1.135838 1.131835 1.131835 9.8394875 0.645792 0.003170 1.522933 0.880310 0.877140 0.877140 11.6422385 0.571785 0.002494 1.251959 0.682667 0.680174 0.680174 13.7752822 0.492715 0.001950 1.020348 0.529583 0.527633 0.527633 16.2991337 0.414734 0.001518 0.824122 0.410906 0.409388 0.409388 19.2853954 0.342367 0.001178 0.660054 0.318866 0.317688 0.317688 22.8187875 0.278271 0.000913 0.524833 0.247474 0.246561 0.246561 ============================= 6_B MP2 results # Total energies # With solvated electron(s) -457.34301854 # No solvated electrons -457.31710971 # VEBE (eV) 0.70502 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.440218 (Ang) 4.995546 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010639 -0.002102 5.091272 5.078531 5.080632 5.080632 0.0885483 0.013553 -0.002555 6.075635 6.059528 6.062083 6.062083 0.1047717 0.017218 -0.003077 7.149488 7.129194 7.132271 7.132271 0.1239675 0.021805 -0.003670 8.293992 8.268517 8.272187 8.272187 0.1466804 0.027514 -0.004335 9.489359 9.457510 9.461845 9.461845 0.1735546 0.034571 -0.005074 10.718770 10.679125 10.684199 10.684199 0.2053525 0.043242 -0.005877 11.970520 11.921401 11.927278 11.927278 0.2429764 0.053829 -0.006723 13.236397 13.175845 13.182568 13.182568 0.2874935 0.066699 -0.007558 14.505088 14.430831 14.438389 14.438389 0.3401670 0.082305 -0.008273 15.750915 15.660337 15.668610 15.668610 0.4024910 0.101227 -0.008668 16.920993 16.811098 16.819766 16.819766 0.4762337 0.124211 -0.008438 17.927076 17.794427 17.802865 17.802865 0.5634874 0.152159 -0.007193 18.649294 18.489942 18.497135 18.497135 0.6667272 0.186002 -0.004571 18.955670 18.765097 18.769668 18.769668 0.7888823 0.226447 -0.000422 18.734924 18.508055 18.508477 18.508477 0.9334181 0.273655 0.004997 17.933837 17.665179 17.660182 17.660182 1.1044352 0.327115 0.010968 16.586329 16.270182 16.259214 16.259214 1.3067854 0.385848 0.016492 14.819657 14.450301 14.433809 14.433809 1.5462093 0.448821 0.020659 12.827408 12.399246 12.378587 12.378587 1.8294995 0.515104 0.022964 10.815509 10.323369 10.300405 10.300405 2.1646930 0.583458 0.023405 8.948143 8.388089 8.364685 8.364685 2.5612993 0.651500 0.022350 7.320586 6.691436 6.669086 6.669086 3.0305702 0.715031 0.020313 5.963231 5.268513 5.248200 5.248200 3.5858190 0.768092 0.017766 4.862086 4.111759 4.093994 4.093994 4.2427983 0.803930 0.015070 3.980326 3.191466 3.176396 3.176396 5.0201466 0.816658 0.012475 3.274139 2.469956 2.457481 2.457481 5.9399176 0.803044 0.010133 2.702478 1.909566 1.899433 1.899433 7.0282051 0.763632 0.008114 2.232059 1.476541 1.468427 1.468427 8.3158848 0.702656 0.006430 1.838776 1.142550 1.136120 1.136120 9.8394875 0.626857 0.005056 1.506663 0.884862 0.879806 0.879806 11.6422385 0.543805 0.003953 1.225631 0.685780 0.681827 0.681827 13.7752822 0.460399 0.003077 0.989074 0.531752 0.528674 0.528674 16.2991337 0.381903 0.002388 0.791969 0.412455 0.410066 0.410066 19.2853954 0.311605 0.001850 0.629754 0.319999 0.318149 0.318149 22.8187875 0.250993 0.001432 0.497882 0.248321 0.246889 0.246889 ============================= 6_B LDA results # Total energies # With solvated electron(s) -455.30533224 # No solvated electrons -455.25657502 # VEBE (eV) 1.32675 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.372310 (Ang) 4.430434 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015347 -0.005011 5.091160 5.070801 5.075813 5.075813 0.0885483 0.019424 -0.006219 6.078617 6.052974 6.059193 6.059193 0.1047717 0.024499 -0.007663 7.157338 7.125177 7.132840 7.132840 0.1239675 0.030782 -0.009366 8.308857 8.268709 8.278076 8.278076 0.1466804 0.038513 -0.011343 9.513565 9.463708 9.475052 9.475052 0.1735546 0.047964 -0.013590 10.754481 10.692927 10.706517 10.706517 0.2053525 0.059440 -0.016066 12.019278 11.943772 11.959838 11.959838 0.2429764 0.073283 -0.018674 13.298651 13.206694 13.225368 13.225368 0.2874935 0.089891 -0.021219 14.579918 14.468808 14.490027 14.490027 0.3401670 0.109733 -0.023372 15.836261 15.703156 15.726528 15.726528 0.4024910 0.133380 -0.024621 17.014656 16.856655 16.881276 16.881276 0.4762337 0.161525 -0.024264 18.028431 17.842642 17.866906 17.866906 0.5634874 0.194932 -0.021492 18.761006 18.544582 18.566074 18.566074 0.6667272 0.234260 -0.015601 19.084151 18.834290 18.849891 18.849891 0.7888823 0.279715 -0.006366 18.888362 18.602281 18.608647 18.608647 0.9334181 0.330710 0.005615 18.117875 17.792780 17.787165 17.787165 1.1044352 0.385800 0.018799 16.799410 16.432409 16.413610 16.413610 1.3067854 0.443100 0.031040 15.051262 14.639202 14.608162 14.608162 1.5462093 0.500974 0.040345 13.060800 12.600171 12.559826 12.559826 1.8294995 0.558418 0.045603 11.033108 10.520293 10.474690 10.474690 2.1646930 0.614673 0.046819 9.136110 8.568255 8.521437 8.521437 2.5612993 0.668185 0.044792 7.470715 6.847323 6.802531 6.802531 3.0305702 0.715723 0.040608 6.072521 5.397406 5.356798 5.356798 3.5858190 0.752356 0.035266 4.931413 4.214324 4.179057 4.179057 4.2427983 0.772429 0.029565 4.013291 3.270427 3.240861 3.240861 5.0201466 0.771279 0.024092 3.276330 2.529143 2.505051 2.505051 5.9399176 0.746909 0.019218 2.680854 1.953162 1.933944 1.933944 7.0282051 0.700812 0.015108 2.194152 1.508448 1.493340 1.493340 8.3158848 0.637547 0.011766 1.791749 1.165969 1.154203 1.154203 9.8394875 0.563444 0.009106 1.456499 0.902161 0.893055 0.893055 11.6422385 0.485124 0.007012 1.176720 0.698608 0.691596 0.691596 13.7752822 0.408317 0.005378 0.944195 0.541255 0.535878 0.535878 16.2991337 0.337199 0.004112 0.752553 0.419466 0.415354 0.415354 19.2853954 0.274224 0.003139 0.596236 0.325151 0.322012 0.322012 22.8187875 0.220352 0.002397 0.470057 0.252102 0.249705 0.249705 ============================= 6_B B3LYP results # Total energies # With solvated electron(s) -458.62455212 # No solvated electrons -458.58474007 # VEBE (eV) 1.08334 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.189063 (Ang) 4.862641 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015245 -0.005231 5.108956 5.088480 5.093711 5.093711 0.0885483 0.019316 -0.006488 6.099179 6.073375 6.079864 6.079864 0.1047717 0.024385 -0.007984 7.180638 7.148270 7.156253 7.156253 0.1239675 0.030653 -0.009733 8.334767 8.294381 8.304113 8.304113 0.1466804 0.038344 -0.011738 9.541917 9.491834 9.503573 9.503573 0.1735546 0.047696 -0.013976 10.785170 10.723498 10.737474 10.737474 0.2053525 0.058958 -0.016379 12.052378 11.977041 11.993420 11.993420 0.2429764 0.072388 -0.018815 13.334484 13.243281 13.262096 13.262096 0.2874935 0.088256 -0.021059 14.618956 14.509641 14.530700 14.530700 0.3401670 0.106862 -0.022762 15.878698 15.749074 15.771836 15.771836 0.4024910 0.128570 -0.023420 17.059529 16.907539 16.930959 16.930959 0.4762337 0.153851 -0.022394 18.072412 17.896167 17.918561 17.918561 0.5634874 0.183285 -0.019000 18.797434 18.595149 18.614149 18.614149 0.6667272 0.217471 -0.012725 19.103259 18.873063 18.885788 18.885788 0.7888823 0.256794 -0.003541 18.879429 18.619094 18.622635 18.622635 0.9334181 0.301168 0.007816 18.072990 17.779638 17.771822 17.771822 1.1044352 0.349974 0.019809 16.717144 16.386979 16.367170 16.367170 1.3067854 0.402334 0.030476 14.938007 14.566149 14.535673 14.535673 1.5462093 0.457514 0.038124 12.928802 12.509412 12.471288 12.471288 1.8294995 0.515009 0.041927 10.896424 10.423342 10.381415 10.381415 2.1646930 0.574068 0.042079 9.006880 8.474891 8.432812 8.432812 2.5612993 0.632829 0.039458 7.357304 6.763933 6.724475 6.724475 3.0305702 0.687690 0.035140 5.979546 5.326996 5.291856 5.291856 3.5858190 0.733398 0.030057 4.860717 4.157375 4.127319 4.127319 4.2427983 0.763964 0.024895 3.964942 3.225874 3.200979 3.200979 5.0201466 0.774179 0.020109 3.249216 2.495147 2.475038 2.475038 5.9399176 0.761178 0.015952 2.672882 1.927656 1.911704 1.911704 7.0282051 0.725336 0.012505 2.202314 1.489483 1.476978 1.476978 8.3158848 0.670129 0.009731 1.812296 1.151898 1.142167 1.142167 9.8394875 0.601164 0.007536 1.485326 0.891697 0.884161 0.884161 11.6422385 0.524880 0.005813 1.209861 0.690794 0.684981 0.684981 13.7752822 0.447356 0.004469 0.978284 0.535397 0.530928 0.530928 16.2991337 0.373467 0.003427 0.785099 0.415058 0.411632 0.411632 19.2853954 0.306480 0.002624 0.625680 0.321825 0.319201 0.319201 22.8187875 0.248078 0.002010 0.495651 0.249583 0.247573 0.247573 ============================= 6_B BHLYP results # Total energies # With solvated electron(s) -458.35347146 # No solvated electrons -458.32176860 # VEBE (eV) 0.86268 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.468103 (Ang) 5.010302 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014227 -0.004805 5.111140 5.092108 5.096913 5.096913 0.0885483 0.018048 -0.005950 6.101677 6.077680 6.083629 6.083629 0.1047717 0.022811 -0.007305 7.183490 7.153374 7.160679 7.160679 0.1239675 0.028705 -0.008881 8.338080 8.300495 8.309375 8.309375 0.1466804 0.035936 -0.010672 9.545934 9.499327 9.509999 9.509999 0.1735546 0.044719 -0.012647 10.790355 10.732989 10.745636 10.745636 0.2053525 0.055274 -0.014735 12.059496 11.989487 12.004222 12.004222 0.2429764 0.067817 -0.016805 13.344635 13.260013 13.276818 13.276818 0.2874935 0.082571 -0.018641 14.633471 14.532259 14.550900 14.550900 0.3401670 0.099781 -0.019922 15.898813 15.779110 15.799032 15.799032 0.4024910 0.119757 -0.020203 17.085758 16.945798 16.966001 16.966001 0.4762337 0.142929 -0.018932 18.103660 17.941799 17.960731 17.960731 0.5634874 0.169875 -0.015550 18.830148 18.644723 18.660273 18.660273 0.6667272 0.201260 -0.009677 19.131153 18.920216 18.929893 18.929893 0.7888823 0.237647 -0.001375 18.894448 18.655426 18.656801 18.656801 0.9334181 0.279252 0.008625 18.067708 17.797081 17.788456 17.788456 1.1044352 0.325857 0.018939 16.687795 16.380877 16.361938 16.361938 1.3067854 0.376992 0.027874 14.886395 14.537277 14.509403 14.509403 1.5462093 0.432201 0.034027 12.861718 12.463544 12.429517 12.429517 1.8294995 0.491031 0.036769 10.822992 10.368730 10.331961 10.331961 2.1646930 0.552534 0.036354 8.935548 8.419368 8.383014 8.383014 2.5612993 0.614498 0.033613 7.293998 6.713112 6.679500 6.679500 3.0305702 0.672946 0.029533 5.927314 5.283900 5.254368 5.254368 3.5858190 0.722314 0.024949 4.820304 4.122940 4.097991 4.097991 4.2427983 0.756391 0.020447 3.935606 3.199662 3.179215 3.179215 5.0201466 0.769806 0.016383 3.229388 2.475966 2.459582 2.459582 5.9399176 0.759542 0.012927 2.660632 1.914018 1.901090 1.901090 7.0282051 0.725836 0.010107 2.195671 1.479942 1.469835 1.469835 8.3158848 0.672087 0.007860 1.809477 1.145250 1.137390 1.137390 9.8394875 0.603916 0.006093 1.484872 0.887049 0.880956 0.880956 11.6422385 0.527871 0.004710 1.210690 0.687529 0.682819 0.682819 13.7752822 0.450200 0.003632 0.979668 0.533100 0.529468 0.529468 16.2991337 0.375949 0.002794 0.786601 0.413446 0.410651 0.410651 19.2853954 0.308528 0.002148 0.627075 0.320694 0.318547 0.318547 22.8187875 0.249708 0.001651 0.496848 0.248790 0.247140 0.247140 ============================= 6_C HF results # Total energies # With solvated electron(s) -456.16255137 # No solvated electrons -456.16295286 # VEBE (eV) -0.01093 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 23.506490 (Ang) 12.439094 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001474 -0.000056 5.099600 5.098069 5.098125 5.098125 0.0885483 0.001892 -0.000062 6.087005 6.085051 6.085113 6.085113 0.1047717 0.002425 -0.000066 7.165059 7.162568 7.162634 7.162634 0.1239675 0.003105 -0.000068 8.315320 8.312147 8.312214 8.312214 0.1466804 0.003970 -0.000068 9.518470 9.514432 9.514500 9.514500 0.1735546 0.005067 -0.000067 10.758197 10.753063 10.753130 10.753130 0.2053525 0.006454 -0.000070 12.023234 12.016710 12.016780 12.016780 0.2429764 0.008209 -0.000077 13.305555 13.297269 13.297346 13.297346 0.2874935 0.010422 -0.000095 14.593447 14.582930 14.583025 14.583025 0.3401670 0.013218 -0.000124 15.859792 15.846450 15.846574 15.846574 0.4024910 0.016756 -0.000159 17.048653 17.031738 17.031897 17.031897 0.4762337 0.021244 -0.000188 18.066634 18.045202 18.045390 18.045390 0.5634874 0.026954 -0.000186 18.786632 18.759492 18.759678 18.759678 0.6667272 0.034225 -0.000120 19.068477 19.034132 19.034252 19.034252 0.7888823 0.043468 0.000035 18.794403 18.750970 18.750935 18.750935 0.9334181 0.055155 0.000285 17.910138 17.855268 17.854983 17.854983 1.1044352 0.069828 0.000605 16.456975 16.387752 16.387147 16.387147 1.3067854 0.088109 0.000936 14.577431 14.490258 14.489322 14.489322 1.5462093 0.110734 0.001207 12.482791 12.373264 12.372057 12.372057 1.8294995 0.138598 0.001368 10.391768 10.254538 10.253170 10.253170 2.1646930 0.172746 0.001409 8.472766 8.301429 8.300019 8.300019 2.5612993 0.214314 0.001351 6.819105 6.606141 6.604791 6.604791 3.0305702 0.264341 0.001232 5.458366 5.195257 5.194026 5.194026 3.5858190 0.323453 0.001085 4.376473 4.054106 4.053020 4.053020 4.2427983 0.391410 0.000934 3.539169 3.148693 3.147759 3.147759 5.0201466 0.466570 0.000790 2.905228 2.439449 2.438658 2.438658 5.9399176 0.545389 0.000660 2.433021 1.888292 1.887632 1.887632 7.0282051 0.622195 0.000545 2.083456 1.461806 1.461261 1.461261 8.3158848 0.689492 0.000445 1.821336 1.132289 1.131844 1.131844 9.8394875 0.739036 0.000359 1.616319 0.877641 0.877282 0.877282 11.6422385 0.763615 0.000286 1.443990 0.680661 0.680375 0.680375 13.7752822 0.759071 0.000226 1.286968 0.528123 0.527897 0.527897 16.2991337 0.725709 0.000177 1.135428 0.409896 0.409719 0.409719 19.2853954 0.668336 0.000138 0.986405 0.318208 0.318069 0.318069 22.8187875 0.594810 0.000107 0.841774 0.247071 0.246964 0.246964 ============================= 6_C MP2 results # Total energies # With solvated electron(s) -457.35455436 # No solvated electrons -457.35382796 # VEBE (eV) 0.01977 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 22.054695 (Ang) 11.670837 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.001953 -0.000198 5.086553 5.084402 5.084600 5.084600 0.0885483 0.002496 -0.000239 6.069721 6.066986 6.067225 6.067225 0.1047717 0.003187 -0.000286 7.142099 7.138626 7.138912 7.138912 0.1239675 0.004065 -0.000341 8.284785 8.280379 8.280720 8.280720 0.1466804 0.005181 -0.000404 9.477902 9.472317 9.472721 9.472721 0.1735546 0.006598 -0.000478 10.704511 10.697435 10.697913 10.697913 0.2053525 0.008398 -0.000565 11.952738 11.943775 11.944340 11.944340 0.2429764 0.010685 -0.000667 13.214143 13.202791 13.203458 13.203458 0.2874935 0.013589 -0.000785 14.477096 14.462722 14.463507 14.463507 0.3401670 0.017283 -0.000909 15.715497 15.697305 15.698214 15.698214 0.4024910 0.021981 -0.001021 16.875897 16.852895 16.853916 16.853916 0.4762337 0.027957 -0.001083 17.869298 17.840258 17.841341 17.841341 0.5634874 0.035550 -0.001041 18.574790 18.538199 18.539240 18.539240 0.6667272 0.045162 -0.000834 18.858958 18.812962 18.813796 18.813796 0.7888823 0.057246 -0.000418 18.608712 18.551048 18.551466 18.551466 0.9334181 0.072288 0.000204 17.769270 17.697186 17.696982 17.696982 1.1044352 0.090805 0.000958 16.374740 16.284893 16.283935 16.283935 1.3067854 0.113380 0.001714 14.555834 14.444168 14.442454 14.442454 1.5462093 0.140731 0.002330 12.512414 12.374013 12.371683 12.371683 1.8294995 0.173768 0.002704 10.456827 10.285763 10.283059 10.283059 2.1646930 0.213591 0.002820 8.557469 8.346699 8.343878 8.343878 2.5612993 0.261383 0.002725 6.911873 6.653214 6.650490 6.650490 3.0305702 0.318150 0.002491 5.552822 5.237163 5.234672 5.234672 3.5858190 0.384315 0.002186 4.470243 4.088114 4.085927 4.085927 4.2427983 0.459174 0.001862 3.631977 3.174666 3.172804 3.172804 5.0201466 0.540324 0.001550 2.997239 2.458465 2.456915 2.456915 5.9399176 0.623221 0.001270 2.523757 1.901805 1.900535 1.900535 7.0282051 0.701111 0.001027 2.171297 1.471214 1.470186 1.470186 8.3158848 0.765601 0.000823 1.903544 1.138766 1.137943 1.137943 9.8394875 0.808076 0.000654 1.689521 0.882099 0.881445 0.881445 11.6422385 0.821793 0.000515 1.505036 0.683758 0.683243 0.683243 13.7752822 0.803975 0.000402 1.333885 0.530312 0.529910 0.529910 16.2991337 0.756886 0.000313 1.168050 0.411477 0.411164 0.411164 19.2853954 0.687208 0.000242 1.006338 0.319372 0.319130 0.319130 22.8187875 0.604004 0.000187 0.851761 0.247944 0.247757 0.247757 ============================= 6_C LDA results # Total energies # With solvated electron(s) -455.32036174 # No solvated electrons -455.30566387 # VEBE (eV) 0.39995 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.663295 (Ang) 8.817833 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007571 -0.002891 5.087136 5.076674 5.079565 5.079565 0.0885483 0.009486 -0.003632 6.073581 6.060463 6.064095 6.064095 0.1047717 0.011850 -0.004537 7.151069 7.134682 7.139219 7.139219 0.1239675 0.014770 -0.005626 8.301094 8.280697 8.286323 8.286323 0.1466804 0.018388 -0.006916 9.504004 9.478699 9.485616 9.485616 0.1735546 0.022890 -0.008410 10.742774 10.711474 10.719884 10.719884 0.2053525 0.028513 -0.010085 12.005020 11.966422 11.976507 11.976507 0.2429764 0.035563 -0.011879 13.281376 13.233934 13.245813 13.245813 0.2874935 0.044413 -0.013671 14.559079 14.500995 14.514666 14.514666 0.3401670 0.055498 -0.015257 15.811200 15.740445 15.755702 15.755702 0.4024910 0.069286 -0.016333 16.984534 16.898915 16.915248 16.915248 0.4762337 0.086232 -0.016492 17.992058 17.889334 17.905826 17.905826 0.5634874 0.106701 -0.015278 18.716498 18.594519 18.609797 18.609797 0.6667272 0.130882 -0.012292 19.028317 18.885143 18.897435 18.897435 0.7888823 0.158692 -0.007369 18.815945 18.649884 18.657253 18.657253 0.9334181 0.189777 -0.000764 18.021367 17.830826 17.831590 17.831590 1.1044352 0.223653 0.006749 16.670671 16.453767 16.447018 16.447018 1.3067854 0.259982 0.013997 14.885191 14.639206 14.625209 14.625209 1.5462093 0.298812 0.019776 12.858803 12.579767 12.559991 12.559991 1.8294995 0.340637 0.023297 10.803497 10.486157 10.462860 10.462860 2.1646930 0.386309 0.024415 8.891485 8.529592 8.505176 8.505176 2.5612993 0.436778 0.023512 7.225150 6.811884 6.788372 6.788372 3.0305702 0.492538 0.021199 5.840754 5.369415 5.348216 5.348216 3.5858190 0.552834 0.018099 4.729455 4.194721 4.176622 4.176622 4.2427983 0.615025 0.014756 3.858423 3.258154 3.243398 3.243398 5.0201466 0.674558 0.011587 3.185307 2.522336 2.510749 2.510749 5.9399176 0.725725 0.008850 2.666786 1.949911 1.941061 1.941061 7.0282051 0.762851 0.006641 2.263410 1.507200 1.500559 1.500559 8.3158848 0.781305 0.004938 1.942051 1.165684 1.160746 1.160746 9.8394875 0.778091 0.003657 1.676708 0.902274 0.898617 0.898617 11.6422385 0.752244 0.002704 1.448427 0.698886 0.696182 0.696182 13.7752822 0.705258 0.001999 1.244892 0.541632 0.539634 0.539634 16.2991337 0.641220 0.001478 1.059663 0.419921 0.418443 0.418443 19.2853954 0.566188 0.001095 0.890752 0.325659 0.324564 0.324564 22.8187875 0.486873 0.000815 0.738685 0.252628 0.251813 0.251813 ============================= 6_C B3LYP results # Total energies # With solvated electron(s) -458.63068247 # No solvated electrons -458.62067208 # VEBE (eV) 0.27240 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 19.530728 (Ang) 10.335212 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006357 -0.002435 5.104195 5.095403 5.097837 5.097837 0.0885483 0.007999 -0.003050 6.093215 6.082167 6.085216 6.085216 0.1047717 0.010033 -0.003794 7.173206 7.159378 7.163172 7.163172 0.1239675 0.012550 -0.004681 8.325552 8.308322 8.313002 8.313002 0.1466804 0.015660 -0.005714 9.530551 9.509176 9.514890 9.514890 0.1735546 0.019501 -0.006887 10.771216 10.744828 10.751715 10.751715 0.2053525 0.024241 -0.008168 12.035322 12.002913 12.011081 12.011081 0.2429764 0.030078 -0.009491 13.313710 13.274141 13.283632 13.283632 0.2874935 0.037247 -0.010744 14.593719 14.545728 14.556472 14.556472 0.3401670 0.046008 -0.011754 15.848077 15.790315 15.802069 15.802069 0.4024910 0.056635 -0.012279 17.022349 16.953435 16.965714 16.965714 0.4762337 0.069397 -0.012022 18.027085 17.945666 17.957688 17.957688 0.5634874 0.084535 -0.010673 18.741652 18.646444 18.657117 18.657117 0.6667272 0.102236 -0.007998 19.033459 18.923225 18.931223 18.931223 0.7888823 0.122614 -0.003964 18.790161 18.663583 18.667547 18.667547 0.9334181 0.145729 0.001144 17.956825 17.812240 17.811096 17.811096 1.1044352 0.171692 0.006690 16.566249 16.401247 16.394557 16.394557 1.3067854 0.200808 0.011798 14.747543 14.558533 14.546735 14.546735 1.5462093 0.233675 0.015638 12.700002 12.481965 12.466327 12.466327 1.8294995 0.271112 0.017732 10.636764 10.383384 10.365652 10.365652 2.1646930 0.314026 0.018072 8.727585 8.431630 8.413559 8.413559 2.5612993 0.363241 0.017018 7.070945 6.724722 6.707705 6.707705 3.0305702 0.419181 0.015065 5.699741 5.295625 5.280560 5.280560 3.5858190 0.481365 0.012681 4.603222 4.134539 4.121858 4.121858 4.2427983 0.547893 0.010242 3.748125 3.210474 3.200232 3.200232 5.0201466 0.615244 0.008012 3.092626 2.485394 2.477382 2.477382 5.9399176 0.678559 0.006133 2.594154 1.921728 1.915595 1.915595 7.0282051 0.732261 0.004638 2.213506 1.485882 1.481245 1.481245 8.3158848 0.770703 0.003489 1.916817 1.149603 1.146114 1.146114 9.8394875 0.788791 0.002621 1.676309 0.890139 0.887519 0.887519 11.6422385 0.782872 0.001968 1.470624 0.689720 0.687752 0.687752 13.7752822 0.751913 0.001476 1.285140 0.534704 0.533227 0.533227 16.2991337 0.698370 0.001108 1.111945 0.414682 0.413575 0.413575 19.2853954 0.627935 0.000832 0.948798 0.321695 0.320863 0.320863 22.8187875 0.548083 0.000626 0.797079 0.249622 0.248996 0.248996 ============================= 6_C BHLYP results # Total energies # With solvated electron(s) -458.36216975 # No solvated electrons -458.35862102 # VEBE (eV) 0.09657 # Umax (Bohr) 22.000651 (Ang) 11.642238 Umax_fit (Bohr) 21.065985 (Ang) 11.147635 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004472 -0.001612 5.105452 5.099368 5.100980 5.100980 0.0885483 0.005649 -0.002014 6.094553 6.086891 6.088904 6.088904 0.1047717 0.007114 -0.002498 7.174612 7.165000 7.167498 7.167498 0.1239675 0.008935 -0.003071 8.327071 8.315065 8.318136 8.318136 0.1466804 0.011190 -0.003734 9.532346 9.517421 9.521156 9.521156 0.1735546 0.013977 -0.004481 10.773657 10.755199 10.759680 10.759680 0.2053525 0.017411 -0.005287 12.039057 12.016359 12.021646 12.021646 0.2429764 0.021628 -0.006108 13.319695 13.291959 13.298067 13.298067 0.2874935 0.026786 -0.006868 14.603105 14.569451 14.576319 14.576319 0.3401670 0.033066 -0.007453 15.861876 15.821357 15.828810 15.828810 0.4024910 0.040673 -0.007708 17.040802 16.992421 17.000129 17.000129 0.4762337 0.049835 -0.007441 18.048778 17.991502 17.998943 17.998943 0.5634874 0.060802 -0.006463 18.762678 18.695413 18.701876 18.701876 0.6667272 0.073855 -0.004632 19.047195 18.968708 18.973340 18.973340 0.7888823 0.089293 -0.001947 18.788309 18.697069 18.699016 18.699016 0.9334181 0.107450 0.001392 17.931895 17.825837 17.824445 17.824445 1.1044352 0.128732 0.004963 16.514555 16.390786 16.385823 16.385823 1.3067854 0.153698 0.008200 14.670917 14.525419 14.517219 14.517219 1.5462093 0.183100 0.010576 12.604987 12.432463 12.421887 12.421887 1.8294995 0.217855 0.011802 10.531952 10.325899 10.314097 10.314097 2.1646930 0.258946 0.011890 8.620888 8.373833 8.361942 8.361942 2.5612993 0.307291 0.011089 6.968149 6.671947 6.660858 6.660858 3.0305702 0.363504 0.009733 5.604455 5.250684 5.240951 5.240951 3.5858190 0.427475 0.008134 4.517624 4.098283 4.090149 4.090149 4.2427983 0.497884 0.006537 3.673820 3.182473 3.175936 3.175936 5.0201466 0.571828 0.005104 3.031223 2.464499 2.459395 2.459395 5.9399176 0.644735 0.003915 2.547328 1.906508 1.902593 1.902593 7.0282051 0.710614 0.002979 2.182578 1.474943 1.471964 1.471964 8.3158848 0.762617 0.002263 1.902124 1.141770 1.139508 1.139508 9.8394875 0.793978 0.001719 1.676778 0.884520 0.882801 0.882801 11.6422385 0.799433 0.001306 1.483801 0.685673 0.684367 0.684367 13.7752822 0.776851 0.000990 1.307641 0.531780 0.530790 0.530790 16.2991337 0.728276 0.000750 1.140090 0.412564 0.411814 0.411814 19.2853954 0.659616 0.000568 0.979202 0.320155 0.319586 0.319586 22.8187875 0.578994 0.000431 0.827059 0.248496 0.248065 0.248065 ============================= 6_D HF results # Total energies # With solvated electron(s) -456.15770145 # No solvated electrons -456.15564166 # VEBE (eV) 0.05605 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 19.666095 (Ang) 10.406845 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002111 -0.000032 5.098992 5.096848 5.096880 5.096880 0.0885483 0.002713 -0.000020 6.086223 6.083490 6.083510 6.083510 0.1047717 0.003480 0.000001 7.164049 7.160570 7.160569 7.160569 0.1239675 0.004455 0.000033 8.314011 8.309588 8.309555 8.309555 0.1466804 0.005688 0.000077 9.516768 9.511156 9.511079 9.511079 0.1735546 0.007239 0.000129 10.755981 10.748871 10.748742 10.748742 0.2053525 0.009181 0.000186 12.020359 12.011364 12.011178 12.011178 0.2429764 0.011602 0.000240 13.301852 13.290490 13.290250 13.290250 0.2874935 0.014613 0.000279 14.588746 14.574412 14.574133 14.574133 0.3401670 0.018358 0.000296 15.853949 15.835887 15.835591 15.835591 0.4024910 0.023030 0.000290 17.041606 17.018866 17.018576 17.018576 0.4762337 0.028892 0.000277 18.058473 18.029858 18.029581 18.029581 0.5634874 0.036292 0.000290 18.777680 18.741678 18.741388 18.741388 0.6667272 0.045667 0.000370 19.059403 19.014106 19.013736 19.013736 0.7888823 0.057545 0.000553 18.786410 18.729418 18.728865 18.728865 0.9334181 0.072514 0.000845 17.905322 17.833653 17.832808 17.832808 1.1044352 0.091218 0.001222 16.458685 16.368689 16.367467 16.367467 1.3067854 0.114348 0.001626 14.589910 14.477188 14.475562 14.475562 1.5462093 0.142674 0.001987 12.509532 12.368845 12.366858 12.366858 1.8294995 0.177090 0.002245 10.433627 10.258782 10.256537 10.256537 2.1646930 0.218629 0.002369 8.527789 8.311529 8.309160 8.309160 2.5612993 0.268345 0.002363 6.884215 6.618233 6.615870 6.615870 3.0305702 0.326990 0.002254 5.531057 5.206321 5.204067 5.204067 3.5858190 0.394515 0.002074 4.455117 4.062675 4.060602 4.060602 4.2427983 0.469467 0.001848 3.622171 3.154552 3.152704 3.152704 5.0201466 0.548416 0.001601 2.989875 2.443060 2.441459 2.441459 5.9399176 0.625626 0.001353 2.514634 1.890362 1.889009 1.889009 7.0282051 0.693301 0.001120 2.155181 1.463000 1.461880 1.461880 8.3158848 0.742705 0.000912 1.874881 1.133088 1.132176 1.132176 9.8394875 0.766165 0.000734 1.643741 0.878310 0.877577 0.877577 11.6422385 0.759390 0.000585 1.440105 0.681300 0.680715 0.680715 13.7752822 0.723048 0.000464 1.251329 0.528745 0.528281 0.528281 16.2991337 0.662645 0.000366 1.072763 0.410483 0.410117 0.410117 19.2853954 0.586724 0.000288 0.905176 0.318740 0.318453 0.318453 22.8187875 0.504352 0.000225 0.751664 0.247538 0.247313 0.247313 ============================= 6_D MP2 results # Total energies # With solvated electron(s) -457.34623633 # No solvated electrons -457.34257868 # VEBE (eV) 0.09953 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 18.599969 (Ang) 9.842676 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.002694 -0.000208 5.086197 5.083295 5.083503 5.083503 0.0885483 0.003450 -0.000241 6.069265 6.065575 6.065815 6.065815 0.1047717 0.004412 -0.000273 7.141510 7.136825 7.137098 7.137098 0.1239675 0.005633 -0.000305 8.284013 8.278075 8.278380 8.278380 0.1466804 0.007177 -0.000339 9.476874 9.469358 9.469697 9.469697 0.1735546 0.009123 -0.000378 10.703125 10.693624 10.694002 10.694002 0.2053525 0.011572 -0.000426 11.950859 11.938861 11.939287 11.939287 0.2429764 0.014645 -0.000492 13.211598 13.196461 13.196953 13.196953 0.2874935 0.018499 -0.000578 14.473685 14.454608 14.455186 14.455186 0.3401670 0.023333 -0.000683 15.711013 15.686997 15.687680 15.687680 0.4024910 0.029414 -0.000786 16.870179 16.839979 16.840765 16.840765 0.4762337 0.037082 -0.000842 17.862295 17.824371 17.825213 17.825213 0.5634874 0.046773 -0.000779 18.566665 18.519113 18.519892 18.519892 0.6667272 0.059006 -0.000517 18.850234 18.790711 18.791228 18.791228 0.7888823 0.074362 0.000001 18.600544 18.526183 18.526182 18.526182 0.9334181 0.093436 0.000776 17.763909 17.671249 17.670473 17.670473 1.1044352 0.116813 0.001728 16.375983 16.260898 16.259170 16.259170 1.3067854 0.145073 0.002713 14.568616 14.426256 14.423543 14.423543 1.5462093 0.178865 0.003567 12.540887 12.365589 12.362022 12.362022 1.8294995 0.219006 0.004167 10.502094 10.287255 10.283088 10.283088 2.1646930 0.266519 0.004460 8.617252 8.355193 8.350732 8.350732 2.5612993 0.322463 0.004469 6.982385 6.664391 6.659922 6.659922 3.0305702 0.387478 0.004251 5.630781 5.247553 5.243302 5.243302 3.5858190 0.461151 0.003874 4.553290 4.096013 4.092139 4.092139 4.2427983 0.541339 0.003404 3.717753 3.179817 3.176414 3.176414 5.0201466 0.623653 0.002898 3.082143 2.461387 2.458490 2.458490 5.9399176 0.701333 0.002404 2.602187 1.903258 1.900854 1.900854 7.0282051 0.765847 0.001954 2.235780 1.471888 1.469933 1.469933 8.3158848 0.808369 0.001567 1.945939 1.139136 1.137570 1.137570 9.8394875 0.821971 0.001244 1.703137 0.882410 0.881166 0.881166 11.6422385 0.803784 0.000983 1.486892 0.684091 0.683108 0.683108 13.7752822 0.756108 0.000773 1.286001 0.530666 0.529893 0.529893 16.2991337 0.685767 0.000607 1.096987 0.411827 0.411220 0.411220 19.2853954 0.601993 0.000475 0.921215 0.319697 0.319221 0.319221 22.8187875 0.513934 0.000371 0.761793 0.248230 0.247859 0.247859 ============================= 6_D LDA results # Total energies # With solvated electron(s) -455.30770748 # No solvated electrons -455.28908775 # VEBE (eV) 0.50667 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.865160 (Ang) 7.337124 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007931 -0.002802 5.086952 5.076218 5.079021 5.079021 0.0885483 0.009992 -0.003508 6.073380 6.059880 6.063388 6.063388 0.1047717 0.012550 -0.004365 7.150846 7.133931 7.138296 7.138296 0.1239675 0.015720 -0.005393 8.300831 8.279718 8.285111 8.285111 0.1466804 0.019644 -0.006607 9.503656 9.477405 9.484012 9.484012 0.1735546 0.024500 -0.008011 10.742249 10.709738 10.717749 10.717749 0.2053525 0.030512 -0.009587 12.004159 11.964060 11.973647 11.973647 0.2429764 0.037957 -0.011281 13.279920 13.230682 13.241963 13.241963 0.2874935 0.047185 -0.012979 14.556651 14.496487 14.509466 14.509466 0.3401670 0.058616 -0.014487 15.807289 15.734186 15.748673 15.748673 0.4024910 0.072754 -0.015508 16.978520 16.890258 16.905766 16.905766 0.4762337 0.090168 -0.015634 17.983278 17.877476 17.893110 17.893110 0.5634874 0.111444 -0.014402 18.704383 18.578537 18.592939 18.592939 0.6667272 0.137094 -0.011404 19.012640 18.864142 18.875546 18.875546 0.7888823 0.167410 -0.006473 18.797282 18.623399 18.629872 18.629872 0.9334181 0.202341 0.000136 18.001855 17.799650 17.799514 17.799514 1.1044352 0.241475 0.007656 16.654773 16.420954 16.413298 16.413298 1.3067854 0.284194 0.014929 14.879315 14.610050 14.595121 14.595121 1.5462093 0.330030 0.020778 12.868868 12.559616 12.538838 12.538838 1.8294995 0.379098 0.024431 10.831922 10.477255 10.452824 10.452824 2.1646930 0.432268 0.025733 8.936474 8.529939 8.504206 8.504206 2.5612993 0.490610 0.025008 7.282698 6.817096 6.792088 6.792088 3.0305702 0.554201 0.022808 5.906847 5.375453 5.352646 5.352646 3.5858190 0.621017 0.019716 4.800588 4.199288 4.179572 4.179572 4.2427983 0.686502 0.016268 3.930830 3.260595 3.244328 3.244328 5.0201466 0.743971 0.012903 3.254041 2.522973 2.510070 2.510070 5.9399176 0.785874 0.009922 2.725387 1.949436 1.939513 1.939513 7.0282051 0.805655 0.007473 2.304482 1.506299 1.498827 1.498827 8.3158848 0.799509 0.005568 1.958793 1.164852 1.159284 1.159284 9.8394875 0.767314 0.004139 1.664944 0.901769 0.897630 0.897630 11.6422385 0.712539 0.003086 1.408224 0.698771 0.695685 0.695685 13.7752822 0.641294 0.002313 1.180832 0.541851 0.539538 0.539538 16.2991337 0.560898 0.001744 0.979523 0.420368 0.418625 0.418625 19.2853954 0.478396 0.001321 0.803301 0.326227 0.324905 0.324905 22.8187875 0.399433 0.001006 0.651656 0.253229 0.252223 0.252223 ============================= 6_D B3LYP results # Total energies # With solvated electron(s) -458.62553211 # No solvated electrons -458.61238852 # VEBE (eV) 0.35766 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 16.103171 (Ang) 8.521428 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007107 -0.002602 5.103777 5.094068 5.096670 5.096670 0.0885483 0.008979 -0.003250 6.092698 6.080469 6.083719 6.083719 0.1047717 0.011308 -0.004031 7.172557 7.157218 7.161249 7.161249 0.1239675 0.014194 -0.004957 8.324723 8.305573 8.310529 8.310529 0.1466804 0.017756 -0.006034 9.529466 9.505676 9.511710 9.511710 0.1735546 0.022136 -0.007252 10.769762 10.740374 10.747626 10.747626 0.2053525 0.027496 -0.008582 12.033333 11.997255 12.005837 12.005837 0.2429764 0.034030 -0.009954 13.310963 13.266979 13.276933 13.276933 0.2874935 0.041958 -0.011254 14.589931 14.536719 14.547973 14.547973 0.3401670 0.051538 -0.012295 15.842924 15.779091 15.791386 15.791386 0.4024910 0.063063 -0.012822 17.015513 16.939628 16.952450 16.952450 0.4762337 0.076870 -0.012510 18.018330 17.928950 17.941460 17.941460 0.5634874 0.093335 -0.011020 18.730943 18.626588 18.637608 18.637608 0.6667272 0.112848 -0.008096 19.021126 18.900182 18.908278 18.908278 0.7888823 0.135769 -0.003706 18.777196 18.637721 18.641427 18.641427 0.9334181 0.162390 0.001838 17.945420 17.784868 17.783030 17.783030 1.1044352 0.192942 0.007850 16.560362 16.375270 16.367420 16.367420 1.3067854 0.227665 0.013397 14.752553 14.538285 14.524888 14.524888 1.5462093 0.266937 0.017603 12.720635 12.471301 12.453698 12.453698 1.8294995 0.311425 0.019955 10.674610 10.383140 10.363185 10.363185 2.1646930 0.362128 0.020436 8.780702 8.439009 8.418574 8.418574 2.5612993 0.420015 0.019398 7.135852 6.735235 6.715837 6.715837 3.0305702 0.485240 0.017346 5.773438 5.305544 5.288198 5.288198 3.5858190 0.556293 0.014766 4.683499 4.141972 4.127206 4.127206 4.2427983 0.629510 0.012061 3.832540 3.215091 3.203031 3.203031 5.0201466 0.699097 0.009527 3.177288 2.487718 2.478191 2.478191 5.9399176 0.757829 0.007342 2.673053 1.922567 1.915225 1.915225 7.0282051 0.798364 0.005574 2.278785 1.485994 1.480421 1.480421 8.3158848 0.814827 0.004203 1.960156 1.149532 1.145329 1.145329 9.8394875 0.804166 0.003169 1.691177 0.890180 0.887011 0.887011 11.6422385 0.766934 0.002396 1.454507 0.689970 0.687573 0.687573 13.7752822 0.707259 0.001820 1.240582 0.535142 0.533323 0.533323 16.2991337 0.631911 0.001387 1.045765 0.415241 0.413855 0.413855 19.2853954 0.548708 0.001060 0.869948 0.322300 0.321240 0.321240 22.8187875 0.464863 0.000812 0.714265 0.250215 0.249403 0.249403 ============================= 6_D BHLYP results # Total energies # With solvated electron(s) -458.35548822 # No solvated electrons -458.34872119 # VEBE (eV) 0.18414 # Umax (Bohr) 18.593944 (Ang) 9.839488 Umax_fit (Bohr) 17.267712 (Ang) 9.137676 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005478 -0.001887 5.105375 5.098010 5.099897 5.099897 0.0885483 0.006944 -0.002349 6.094456 6.085163 6.087512 6.087512 0.1047717 0.008775 -0.002903 7.174479 7.162801 7.165704 7.165704 0.1239675 0.011050 -0.003554 8.326872 8.312267 8.315822 8.315822 0.1466804 0.013863 -0.004305 9.532031 9.513863 9.518168 9.518168 0.1735546 0.017318 -0.005147 10.773142 10.750677 10.755824 10.755824 0.2053525 0.021536 -0.006053 12.038217 12.010628 12.016681 12.016681 0.2429764 0.026653 -0.006972 13.318355 13.284730 13.291702 13.291702 0.2874935 0.032824 -0.007820 14.601044 14.560400 14.568220 14.568220 0.3401670 0.040231 -0.008463 15.858844 15.810150 15.818613 15.818613 0.4024910 0.049095 -0.008720 17.036561 16.978746 16.987466 16.987466 0.4762337 0.059695 -0.008367 18.043176 17.975114 17.983481 17.983481 0.5634874 0.072385 -0.007171 18.755752 18.676196 18.683367 18.683367 0.6667272 0.087592 -0.004971 19.039322 18.946759 18.951730 18.951730 0.7888823 0.105808 -0.001770 18.780482 18.672904 18.674674 18.674674 0.9334181 0.127552 0.002188 17.926210 17.800846 17.798658 17.798658 1.1044352 0.153355 0.006402 16.514722 16.367769 16.361367 16.361367 1.3067854 0.183780 0.010219 14.681914 14.508353 14.498134 14.498134 1.5462093 0.219474 0.013041 12.631145 12.424712 12.411671 12.411671 1.8294995 0.261250 0.014529 10.574666 10.327945 10.313416 10.313416 2.1646930 0.310102 0.014697 8.678254 8.382850 8.368152 8.368152 2.5612993 0.366953 0.013814 7.036797 6.683658 6.669844 6.669844 3.0305702 0.432068 0.012252 5.681415 5.261598 5.249347 5.249347 3.5858190 0.504359 0.010366 4.600628 4.106635 4.096269 4.096269 4.2427983 0.580828 0.008439 3.760343 3.187954 3.179514 3.179514 5.0201466 0.656353 0.006668 3.117296 2.467611 2.460943 2.460943 5.9399176 0.724000 0.005161 2.626877 1.908037 1.902877 1.902877 7.0282051 0.775983 0.003949 2.247667 1.475632 1.471684 1.471684 8.3158848 0.805167 0.003010 1.944314 1.142156 1.139146 1.139146 9.8394875 0.806755 0.002296 1.689354 0.884895 0.882599 0.882599 11.6422385 0.779662 0.001756 1.464050 0.686144 0.684388 0.684388 13.7752822 0.727009 0.001347 1.258007 0.532345 0.530997 0.530997 16.2991337 0.655377 0.001036 1.067519 0.413177 0.412141 0.412141 19.2853954 0.573059 0.000797 0.893027 0.320766 0.319968 0.319968 22.8187875 0.488069 0.000615 0.736522 0.249067 0.248452 0.248452 ============================= 6_E HF results # Total energies # With solvated electron(s) -456.16019377 # No solvated electrons -456.14760359 # VEBE (eV) 0.34260 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.183582 (Ang) 6.976448 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005300 -0.000566 5.101477 5.095612 5.096178 5.096178 0.0885483 0.006778 -0.000659 6.089375 6.081939 6.082597 6.082597 0.1047717 0.008648 -0.000753 7.168047 7.158645 7.159398 7.159398 0.1239675 0.011004 -0.000846 8.319088 8.307237 8.308084 8.308084 0.1466804 0.013953 -0.000937 9.523234 9.508344 9.509281 9.509281 0.1735546 0.017621 -0.001025 10.764249 10.745603 10.746628 10.746628 0.2053525 0.022152 -0.001116 12.030971 12.007703 12.008819 12.008819 0.2429764 0.027717 -0.001214 13.315522 13.286591 13.287805 13.287805 0.2874935 0.034524 -0.001321 14.606390 14.570545 14.571866 14.571866 0.3401670 0.042838 -0.001423 15.876716 15.832455 15.833878 15.833878 0.4024910 0.053015 -0.001473 17.070895 17.016407 17.017880 17.017880 0.4762337 0.065536 -0.001379 18.095944 18.029029 18.030408 18.030408 0.5634874 0.081025 -0.001004 18.825281 18.743252 18.744256 18.744256 0.6667272 0.100227 -0.000202 19.119412 19.018983 19.019185 19.019185 0.7888823 0.123917 0.001106 18.861385 18.738574 18.737468 18.737468 0.9334181 0.152783 0.002851 17.997651 17.847719 17.844868 17.844868 1.1044352 0.187365 0.004799 16.569557 16.386991 16.382192 16.382192 1.3067854 0.228112 0.006610 14.718529 14.497027 14.490417 14.490417 1.5462093 0.275463 0.007961 12.653903 12.386401 12.378440 12.378440 1.8294995 0.329823 0.008672 10.592513 10.271362 10.262690 10.262690 2.1646930 0.391294 0.008738 8.701500 8.318944 8.310206 8.310206 2.5612993 0.459162 0.008294 7.072996 6.622128 6.613834 6.613834 3.0305702 0.531278 0.007524 5.732353 5.208598 5.201075 5.201075 3.5858190 0.603621 0.006594 4.661570 4.064543 4.057949 4.057949 4.2427983 0.670348 0.005626 3.821183 3.156461 3.150835 3.150835 5.0201466 0.724506 0.004699 3.164836 2.445029 2.440329 2.440329 5.9399176 0.759351 0.003864 2.647747 1.892259 1.888396 1.888396 7.0282051 0.769885 0.003139 2.231437 1.464692 1.461552 1.461552 8.3158848 0.754100 0.002527 1.886051 1.134478 1.131951 1.131951 9.8394875 0.713520 0.002018 1.590849 0.879346 0.877328 0.877328 11.6422385 0.652881 0.001597 1.333251 0.681967 0.680370 0.680370 13.7752822 0.579046 0.001254 1.106859 0.529067 0.527813 0.527813 16.2991337 0.499456 0.000978 0.908999 0.410521 0.409543 0.409543 19.2853954 0.420671 0.000759 0.738487 0.318575 0.317816 0.317816 22.8187875 0.347452 0.000587 0.594117 0.247253 0.246665 0.246665 ============================= 6_E MP2 results # Total energies # With solvated electron(s) -457.35369324 # No solvated electrons -457.33651600 # VEBE (eV) 0.46742 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.443413 (Ang) 6.055591 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007004 -0.001107 5.089836 5.081725 5.082832 5.082832 0.0885483 0.008926 -0.001336 6.073865 6.063603 6.064939 6.064939 0.1047717 0.011352 -0.001596 7.147322 7.134374 7.135970 7.135970 0.1239675 0.014403 -0.001890 8.291360 8.275067 8.276957 8.276957 0.1466804 0.018226 -0.002221 9.486182 9.465735 9.467956 9.467956 0.1735546 0.022998 -0.002593 10.714953 10.689362 10.691955 10.691955 0.2053525 0.028929 -0.003013 11.965942 11.934000 11.937013 11.937013 0.2429764 0.036280 -0.003479 13.230899 13.191140 13.194619 13.194619 0.2874935 0.045366 -0.003974 14.498442 14.449102 14.453076 14.453076 0.3401670 0.056588 -0.004448 15.742785 15.681749 15.686197 15.686197 0.4024910 0.070451 -0.004790 16.910870 16.835629 16.840419 16.840419 0.4762337 0.087594 -0.004809 17.914171 17.821768 17.826577 17.826577 0.5634874 0.108781 -0.004244 18.632352 18.519327 18.523571 18.523571 0.6667272 0.134833 -0.002827 18.932698 18.795038 18.797865 18.797865 0.7888823 0.166480 -0.000414 18.702916 18.536022 18.536436 18.536436 0.9334181 0.204194 0.002879 17.888853 17.687538 17.684659 17.684659 1.1044352 0.248127 0.006617 16.524482 16.282972 16.276355 16.276355 1.3067854 0.298246 0.010158 14.739111 14.451023 14.440865 14.440865 1.5462093 0.354534 0.012890 12.730202 12.388558 12.375668 12.375668 1.8294995 0.416982 0.014457 10.707622 10.305097 10.290640 10.290640 2.1646930 0.485234 0.014837 8.837779 8.367381 8.352544 8.352544 2.5612993 0.557907 0.014253 7.216180 6.672525 6.658272 6.658272 3.0305702 0.631854 0.013023 5.872432 5.253602 5.240578 5.240578 3.5858190 0.701817 0.011445 4.791586 4.101213 4.089768 4.089768 4.2427983 0.760828 0.009749 3.935675 3.184597 3.174848 3.174848 5.0201466 0.801439 0.008104 3.259073 2.465737 2.457634 2.457634 5.9399176 0.817520 0.006614 2.717962 1.907056 1.900442 1.900442 7.0282051 0.805953 0.005328 2.275674 1.475049 1.469721 1.469721 8.3158848 0.767532 0.004253 1.904923 1.141644 1.137391 1.137391 9.8394875 0.706719 0.003369 1.587646 0.884295 0.880926 0.880926 11.6422385 0.630479 0.002651 1.313244 0.685415 0.682765 0.682765 13.7752822 0.546659 0.002073 1.076098 0.531511 0.529438 0.529438 16.2991337 0.462435 0.001612 0.873113 0.412290 0.410678 0.410678 19.2853954 0.383256 0.001249 0.701889 0.319882 0.318633 0.318633 22.8187875 0.312472 0.000966 0.559741 0.248235 0.247269 0.247269 ============================= 6_E LDA results # Total energies # With solvated electron(s) -455.31846988 # No solvated electrons -455.28339813 # VEBE (eV) 0.95435 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.118451 (Ang) 5.354451 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011522 -0.003700 5.089325 5.074104 5.077804 5.077804 0.0885483 0.014544 -0.004602 6.076345 6.057199 6.061801 6.061801 0.1047717 0.018302 -0.005686 7.154546 7.130559 7.136245 7.136245 0.1239675 0.022960 -0.006973 8.305457 8.275524 8.282498 8.282498 0.1466804 0.028716 -0.008481 9.509465 9.472268 9.480749 9.480749 0.1735546 0.035810 -0.010214 10.749593 10.703569 10.713783 10.713783 0.2053525 0.044528 -0.012151 12.013520 11.956841 11.968992 11.968992 0.2429764 0.055216 -0.014227 13.291957 13.222514 13.236741 13.236741 0.2874935 0.068283 -0.016307 14.572239 14.487649 14.503956 14.503956 0.3401670 0.084217 -0.018146 15.827559 15.725196 15.743342 15.743342 0.4024910 0.103584 -0.019352 17.004873 16.881937 16.901289 16.901289 0.4762337 0.127015 -0.019373 18.017388 17.871000 17.890373 17.890373 0.5634874 0.155150 -0.017550 18.748190 18.575490 18.593040 18.593040 0.6667272 0.188496 -0.013288 19.068324 18.866540 18.879828 18.879828 0.7888823 0.227219 -0.006341 18.867079 18.633519 18.639860 18.639860 0.9334181 0.270970 0.002894 18.087314 17.819238 17.816344 17.816344 1.1044352 0.318946 0.013254 16.755290 16.449598 16.436344 16.436344 1.3067854 0.370234 0.023045 14.991085 14.643896 14.620851 14.620851 1.5462093 0.424214 0.030646 12.986079 12.592511 12.561865 12.561865 1.8294995 0.480646 0.035102 10.949629 10.504085 10.468983 10.468983 2.1646930 0.539328 0.036345 9.052051 8.549068 8.512723 8.512723 2.5612993 0.599316 0.034959 7.394290 6.829933 6.794973 6.794973 3.0305702 0.658052 0.031773 6.010656 5.384378 5.352605 5.352605 3.5858190 0.710965 0.027581 4.889499 4.206114 4.178533 4.178533 4.2427983 0.751958 0.023047 3.995140 3.266229 3.243182 3.243182 5.0201466 0.774780 0.018684 3.283810 2.527714 2.509030 2.509030 5.9399176 0.774853 0.014817 2.713378 1.953342 1.938525 1.938525 7.0282051 0.750725 0.011587 2.248527 1.509389 1.497802 1.497802 8.3158848 0.704476 0.008987 1.862643 1.167155 1.158168 1.158168 9.8394875 0.641025 0.006934 1.537418 0.903327 0.896393 0.896393 11.6422385 0.566824 0.005327 1.261138 0.699641 0.694314 0.694314 13.7752822 0.488476 0.004074 1.026523 0.542121 0.538046 0.538046 16.2991337 0.411650 0.003104 0.828713 0.420167 0.417063 0.417063 19.2853954 0.340459 0.002360 0.663806 0.325707 0.323347 0.323347 22.8187875 0.277322 0.001794 0.528065 0.252537 0.250743 0.250743 ============================= 6_E B3LYP results # Total energies # With solvated electron(s) -458.63201324 # No solvated electrons -458.60340874 # VEBE (eV) 0.77837 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.224276 (Ang) 5.939629 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011122 -0.003654 5.107086 5.092310 5.095963 5.095963 0.0885483 0.014073 -0.004535 6.096864 6.078255 6.082790 6.082790 0.1047717 0.017748 -0.005586 7.177794 7.154460 7.160046 7.160046 0.1239675 0.022302 -0.006821 8.331305 8.302183 8.309003 8.309003 0.1466804 0.027915 -0.008244 9.537744 9.501585 9.509829 9.509829 0.1735546 0.034791 -0.009845 10.780191 10.735555 10.745400 10.745400 0.2053525 0.043162 -0.011583 12.046499 11.991754 12.003337 12.003337 0.2429764 0.053283 -0.013375 13.327612 13.260954 13.274329 13.274329 0.2874935 0.065446 -0.015069 14.610997 14.530482 14.545551 14.545551 0.3401670 0.079977 -0.016419 15.869538 15.773142 15.789561 15.789561 0.4024910 0.097255 -0.017066 17.048997 16.934676 16.951742 16.951742 0.4762337 0.117722 -0.016533 18.060180 17.925925 17.942458 17.942458 0.5634874 0.141873 -0.014294 18.782821 18.626654 18.640948 18.640948 0.6667272 0.170192 -0.009925 19.084880 18.904763 18.914688 18.914688 0.7888823 0.203023 -0.003350 18.854786 18.648413 18.651763 18.651763 0.9334181 0.240455 0.004943 18.038366 17.802854 17.797911 17.797911 1.1044352 0.282367 0.013847 16.668513 16.399993 16.386146 16.386146 1.3067854 0.328644 0.021889 14.873138 14.566383 14.544494 14.544494 1.5462093 0.379369 0.027768 12.849249 12.497648 12.469880 12.469880 1.8294995 0.434713 0.030815 10.807649 10.403751 10.372936 10.372936 2.1646930 0.494519 0.031131 8.916422 8.453034 8.421903 8.421903 2.5612993 0.557670 0.029336 7.272678 6.744345 6.715008 6.715008 3.0305702 0.621461 0.026213 5.907233 5.311984 5.285772 5.285772 3.5858190 0.681356 0.022452 4.806150 4.147246 4.124794 4.124794 4.2427983 0.731395 0.018588 3.932599 3.219792 3.201204 3.201204 5.0201466 0.765315 0.014990 3.242241 2.491916 2.476926 2.476926 5.9399176 0.778068 0.011871 2.692381 1.926184 1.914313 1.914313 7.0282051 0.767139 0.009298 2.246811 1.488970 1.479672 1.479672 8.3158848 0.733129 0.007238 1.877740 1.151849 1.144611 1.144611 9.8394875 0.679480 0.005612 1.565713 0.891844 0.886232 0.886232 11.6422385 0.611614 0.004334 1.298285 0.691005 0.686671 0.686671 13.7752822 0.535824 0.003333 1.068103 0.535612 0.532279 0.532279 16.2991337 0.458180 0.002553 0.870879 0.415252 0.412699 0.412699 19.2853954 0.383662 0.001951 0.703700 0.321989 0.320038 0.320038 22.8187875 0.315697 0.001491 0.563925 0.249718 0.248228 0.248228 ============================= 6_E BHLYP results # Total energies # With solvated electron(s) -458.36245766 # No solvated electrons -458.34105550 # VEBE (eV) 0.58238 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.581284 (Ang) 6.128549 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009879 -0.003111 5.108990 5.096001 5.099112 5.099112 0.0885483 0.012523 -0.003852 6.099010 6.082635 6.086487 6.086487 0.1047717 0.015823 -0.004730 7.180207 7.159654 7.164384 7.164384 0.1239675 0.019920 -0.005753 8.334075 8.308401 8.314154 8.314154 0.1466804 0.024974 -0.006922 9.541091 9.509195 9.516117 9.516117 0.1735546 0.031162 -0.008222 10.784556 10.745172 10.753394 10.753394 0.2053525 0.038683 -0.009612 12.052622 12.004327 12.013939 12.013939 0.2429764 0.047752 -0.011017 13.336564 13.277795 13.288812 13.288812 0.2874935 0.058612 -0.012303 14.624075 14.553160 14.565463 14.565463 0.3401670 0.071534 -0.013265 15.887934 15.803135 15.816400 15.816400 0.4024910 0.086851 -0.013603 17.073167 16.972713 16.986316 16.986316 0.4762337 0.104974 -0.012934 18.088957 17.971049 17.983983 17.983983 0.5634874 0.126410 -0.010846 18.812563 18.675307 18.686153 18.686153 0.6667272 0.151723 -0.007028 19.109225 18.950474 18.957502 18.957502 0.7888823 0.181433 -0.001466 18.865649 18.682750 18.684216 18.684216 0.9334181 0.215913 0.005386 18.028397 17.817870 17.812484 17.812484 1.1044352 0.255388 0.012591 16.634117 16.391320 16.378729 16.378729 1.3067854 0.300075 0.018951 14.816276 14.535152 14.516201 14.516201 1.5462093 0.350285 0.023437 12.776724 12.449876 12.426439 12.426439 1.8294995 0.406271 0.025556 10.728421 10.347706 10.322150 10.322150 2.1646930 0.467816 0.025445 8.838747 8.396376 8.370931 8.370931 2.5612993 0.533642 0.023662 7.202449 6.692469 6.668807 6.668807 3.0305702 0.600847 0.020882 5.847740 5.267776 5.246893 5.246893 3.5858190 0.664699 0.017692 4.758621 4.111614 4.093922 4.093922 4.2427983 0.719041 0.014516 3.896872 3.192347 3.177831 3.177831 5.0201466 0.757362 0.011633 3.217266 2.471537 2.459904 2.459904 5.9399176 0.774281 0.009179 2.676544 1.911442 1.902263 1.902263 7.0282051 0.766895 0.007182 2.238171 1.478458 1.471275 1.471275 8.3158848 0.735475 0.005597 1.874255 1.144377 1.138780 1.138780 9.8394875 0.683310 0.004349 1.565476 0.886515 0.882166 0.882166 11.6422385 0.615913 0.003369 1.299733 0.687189 0.683819 0.683819 13.7752822 0.539858 0.002601 1.070133 0.532876 0.530275 0.530275 16.2991337 0.461555 0.002000 0.872847 0.413293 0.411293 0.411293 19.2853954 0.386270 0.001535 0.705322 0.320587 0.319052 0.319052 22.8187875 0.317606 0.001177 0.565142 0.248713 0.247536 0.247536 ============================= 6_F HF results # Total energies # With solvated electron(s) -456.15805907 # No solvated electrons -456.14440775 # VEBE (eV) 0.37147 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.241367 (Ang) 6.477850 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006042 -0.000666 5.101724 5.095016 5.095682 5.095682 0.0885483 0.007731 -0.000776 6.089685 6.081179 6.081954 6.081954 0.1047717 0.009868 -0.000887 7.168436 7.157681 7.158568 7.158568 0.1239675 0.012558 -0.000996 8.319577 8.306023 8.307020 8.307020 0.1466804 0.015919 -0.001101 9.523851 9.506830 9.507932 9.507932 0.1735546 0.020088 -0.001202 10.765028 10.743738 10.744940 10.744940 0.2053525 0.025221 -0.001301 12.031964 12.005442 12.006743 12.006743 0.2429764 0.031496 -0.001404 13.316796 13.283896 13.285300 13.285300 0.2874935 0.039133 -0.001506 14.608041 14.567402 14.568908 14.568908 0.3401670 0.048409 -0.001592 15.878876 15.828875 15.830467 15.830467 0.4024910 0.059707 -0.001608 17.073743 17.012428 17.014036 17.014036 0.4762337 0.073545 -0.001450 18.099709 18.024714 18.026164 18.026164 0.5634874 0.090613 -0.000972 18.830240 18.738655 18.739627 18.739627 0.6667272 0.111736 -0.000023 19.125883 19.014124 19.014147 19.014147 0.7888823 0.137765 0.001464 18.869755 18.733454 18.731990 18.731990 0.9334181 0.169439 0.003399 18.008514 17.842474 17.839075 17.839075 1.1044352 0.207286 0.005516 16.583928 16.382158 16.376642 16.376642 1.3067854 0.251640 0.007450 14.737801 14.493611 14.486161 14.486161 1.5462093 0.302727 0.008878 12.679230 12.385381 12.376503 12.376503 1.8294995 0.360632 0.009631 10.623950 10.272949 10.263318 10.263318 2.1646930 0.425045 0.009718 8.737706 8.322379 8.312661 8.312661 2.5612993 0.494743 0.009278 7.111671 6.626206 6.616928 6.616928 3.0305702 0.566997 0.008489 5.770833 5.212326 5.203836 5.203836 3.5858190 0.637233 0.007512 4.697154 4.067432 4.059921 4.059921 4.2427983 0.699269 0.006466 3.851262 3.158459 3.151994 3.151994 5.0201466 0.746227 0.005438 3.187097 2.446308 2.440870 2.440870 5.9399176 0.771980 0.004489 2.660538 1.893047 1.888558 1.888558 7.0282051 0.772634 0.003652 2.234162 1.465180 1.461528 1.461528 8.3158848 0.747502 0.002938 1.879367 1.134803 1.131864 1.131864 9.8394875 0.699276 0.002342 1.576523 0.879589 0.877247 0.877247 11.6422385 0.633401 0.001851 1.313725 0.682175 0.680324 0.680324 13.7752822 0.556885 0.001451 1.084695 0.529261 0.527810 0.527810 16.2991337 0.476845 0.001131 0.886422 0.410708 0.409577 0.409577 19.2853954 0.399243 0.000877 0.717119 0.318753 0.317876 0.317876 22.8187875 0.328199 0.000678 0.574937 0.247416 0.246738 0.246738 ============================= 6_F MP2 results # Total energies # With solvated electron(s) -457.35114446 # No solvated electrons -457.33257278 # VEBE (eV) 0.50536 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.901460 (Ang) 5.768802 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007685 -0.001226 5.090117 5.081205 5.082431 5.082431 0.0885483 0.009804 -0.001477 6.074220 6.062938 6.064415 6.064415 0.1047717 0.012479 -0.001761 7.147768 7.133528 7.135289 7.135289 0.1239675 0.015842 -0.002081 8.291919 8.273996 8.276077 8.276077 0.1466804 0.020050 -0.002439 9.486879 9.464391 9.466829 9.466829 0.1735546 0.025288 -0.002840 10.715819 10.687691 10.690531 10.690531 0.2053525 0.031778 -0.003289 11.967016 11.931949 11.935238 11.935238 0.2429764 0.039784 -0.003785 13.232228 13.188659 13.192444 13.192444 0.2874935 0.049631 -0.004308 14.500089 14.446150 14.450458 14.450458 0.3401670 0.061732 -0.004801 15.744834 15.678301 15.683102 15.683102 0.4024910 0.076612 -0.005145 16.913433 16.831676 16.836821 16.836821 0.4762337 0.094955 -0.005130 17.917397 17.817312 17.822442 17.822442 0.5634874 0.117584 -0.004479 18.636423 18.514360 18.518839 18.518839 0.6667272 0.145400 -0.002912 18.937832 18.789520 18.792432 18.792432 0.7888823 0.179202 -0.000288 18.709405 18.529915 18.530203 18.530203 0.9334181 0.219480 0.003255 17.897208 17.680983 17.677728 17.677728 1.1044352 0.266319 0.007247 16.535657 16.276585 16.269338 16.269338 1.3067854 0.319491 0.011010 14.754449 14.445968 14.434958 14.434958 1.5462093 0.378661 0.013917 12.750756 12.386012 12.372095 12.372095 1.8294995 0.443440 0.015615 10.733247 10.305422 10.289807 10.289807 2.1646930 0.513082 0.016091 8.866853 8.369862 8.353770 8.353770 2.5612993 0.585832 0.015572 7.246162 6.675902 6.660330 6.660330 3.0305702 0.658213 0.014362 5.900634 5.256783 5.242421 5.242421 3.5858190 0.724753 0.012746 4.815634 4.103627 4.090881 4.090881 4.2427983 0.778498 0.010954 3.953690 3.186146 3.175192 3.175192 5.0201466 0.812358 0.009167 3.269783 2.466591 2.457424 2.457424 5.9399176 0.820935 0.007512 2.720880 1.907457 1.899945 1.899945 7.0282051 0.802100 0.006061 2.271242 1.475203 1.469142 1.469142 8.3158848 0.757635 0.004835 1.894488 1.141687 1.136852 1.136852 9.8394875 0.692692 0.003825 1.573172 0.884305 0.880480 0.880480 11.6422385 0.614432 0.003004 1.296856 0.685428 0.682424 0.682424 13.7752822 0.530432 0.002346 1.059627 0.531541 0.529195 0.529195 16.2991337 0.447322 0.001823 0.857837 0.412338 0.410515 0.410515 19.2853954 0.369963 0.001411 0.688495 0.319943 0.318532 0.318532 22.8187875 0.301238 0.001091 0.548448 0.248301 0.247211 0.247211 ============================= 6_F LDA results # Total energies # With solvated electron(s) -455.31605611 # No solvated electrons -455.27882199 # VEBE (eV) 1.01319 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.752741 (Ang) 5.160926 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012183 -0.003886 5.089720 5.073651 5.077536 5.077536 0.0885483 0.015404 -0.004827 6.076851 6.056620 6.061447 6.061447 0.1047717 0.019414 -0.005956 7.155192 7.129822 7.135778 7.135778 0.1239675 0.024385 -0.007294 8.306274 8.274596 8.281889 8.281889 0.1466804 0.030521 -0.008856 9.510486 9.471110 9.479965 9.479965 0.1735546 0.038062 -0.010645 10.750850 10.702143 10.712788 10.712788 0.2053525 0.047289 -0.012638 12.015041 11.955114 11.967752 11.967752 0.2429764 0.058536 -0.014766 13.293759 13.220457 13.235223 13.235223 0.2874935 0.072196 -0.016886 14.574322 14.485240 14.502126 14.502126 0.3401670 0.088749 -0.018738 15.829905 15.722418 15.741156 15.741156 0.4024910 0.108765 -0.019916 17.007441 16.878760 16.898676 16.898676 0.4762337 0.132916 -0.019849 18.020116 17.867351 17.887200 17.887200 0.5634874 0.161927 -0.017866 18.750994 18.571201 18.589067 18.589067 0.6667272 0.196428 -0.013369 19.071107 18.861310 18.874679 18.874679 0.7888823 0.236713 -0.006130 18.869806 18.626963 18.633093 18.633093 0.9334181 0.282504 0.003420 18.090245 17.811161 17.807741 17.807741 1.1044352 0.332930 0.014071 16.759337 16.440478 16.426407 16.426407 1.3067854 0.386820 0.024104 14.997853 14.635137 14.611033 14.611033 1.5462093 0.443145 0.031885 12.997109 12.585849 12.553964 12.553964 1.8294995 0.501287 0.036473 10.965306 10.500492 10.464019 10.464019 2.1646930 0.560817 0.037817 9.071222 8.548222 8.510404 8.510404 2.5612993 0.620710 0.036504 7.414862 6.830656 6.794152 6.794152 3.0305702 0.678329 0.033341 6.030428 5.385440 5.352099 5.352099 3.5858190 0.728964 0.029096 4.906604 4.206736 4.177640 4.177640 4.2427983 0.766394 0.024426 4.008133 3.266166 3.241739 3.241739 5.0201466 0.784439 0.019863 3.291658 2.527082 2.507219 2.507219 5.9399176 0.778915 0.015772 2.715542 1.952398 1.936626 1.936626 7.0282051 0.749062 0.012330 2.245111 1.508379 1.496048 1.496048 8.3158848 0.697757 0.009553 1.854452 1.166248 1.156695 1.156695 9.8394875 0.630560 0.007363 1.525810 0.902614 0.895251 0.895251 11.6422385 0.554209 0.005653 1.247703 0.699147 0.693494 0.693494 13.7752822 0.475214 0.004325 1.012721 0.541832 0.537507 0.537507 16.2991337 0.398892 0.003300 0.815635 0.420042 0.416742 0.416742 19.2853954 0.328921 0.002514 0.652104 0.325697 0.323183 0.323183 22.8187875 0.267335 0.001915 0.518016 0.252596 0.250681 0.250681 ============================= 6_F B3LYP results # Total energies # With solvated electron(s) -458.63095662 # No solvated electrons -458.60083343 # VEBE (eV) 0.81969 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.731118 (Ang) 5.678661 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011869 -0.003931 5.107375 5.091575 5.095506 5.095506 0.0885483 0.015034 -0.004876 6.097229 6.077318 6.082195 6.082195 0.1047717 0.018979 -0.006003 7.178252 7.153270 7.159274 7.159274 0.1239675 0.023867 -0.007326 8.331876 8.300683 8.308009 8.308009 0.1466804 0.029884 -0.008848 9.538447 9.499715 9.508563 9.508563 0.1735546 0.037238 -0.010557 10.781048 10.733253 10.743810 10.743810 0.2053525 0.046159 -0.012407 12.047532 11.988966 12.001373 12.001373 0.2429764 0.056895 -0.014307 13.328842 13.257640 13.271947 13.271947 0.2874935 0.069724 -0.016093 14.612446 14.526629 14.542722 14.542722 0.3401670 0.084964 -0.017500 15.871233 15.768769 15.786269 15.786269 0.4024910 0.102993 -0.018142 17.050974 16.929839 16.947981 16.947981 0.4762337 0.124274 -0.017515 18.062487 17.920698 17.938213 17.938213 0.5634874 0.149357 -0.015070 18.785514 18.621087 18.636157 18.636157 0.6667272 0.178811 -0.010379 19.088019 18.898829 18.909208 18.909208 0.7888823 0.213076 -0.003380 18.858468 18.642012 18.645392 18.645392 0.9334181 0.252304 0.005390 18.042904 17.795990 17.790600 17.790600 1.1044352 0.296348 0.014756 16.674735 16.393143 16.378387 16.378387 1.3067854 0.344936 0.023190 14.882427 14.560681 14.537491 14.537491 1.5462093 0.397876 0.029348 12.862895 12.494367 12.465019 12.465019 1.8294995 0.455051 0.032559 10.825882 10.403390 10.370831 10.370831 2.1646930 0.516094 0.032940 8.938107 8.454953 8.422013 8.422013 2.5612993 0.579733 0.031135 7.295870 6.747272 6.716137 6.716137 3.0305702 0.643095 0.027931 5.929925 5.314762 5.286830 5.286830 3.5858190 0.701421 0.024028 4.826635 4.149242 4.125214 4.125214 4.2427983 0.748554 0.019967 3.949472 3.220886 3.200918 3.200918 5.0201466 0.778209 0.016143 3.254356 2.492290 2.476147 2.476147 5.9399176 0.785623 0.012794 2.698938 1.926109 1.913315 1.913315 7.0282051 0.768896 0.010014 2.247569 1.488688 1.478673 1.478673 8.3158848 0.729419 0.007784 1.873163 1.151527 1.143743 1.143743 9.8394875 0.671359 0.006026 1.556915 0.891582 0.885556 0.885556 11.6422385 0.600567 0.004649 1.286767 0.690849 0.686200 0.686200 13.7752822 0.523392 0.003575 1.055386 0.535568 0.531994 0.531994 16.2991337 0.445657 0.002741 0.858219 0.415303 0.412563 0.412563 19.2853954 0.371945 0.002098 0.691952 0.322104 0.320006 0.320006 22.8187875 0.305292 0.001606 0.553553 0.249866 0.248261 0.248261 ============================= 6_F BHLYP results # Total energies # With solvated electron(s) -458.36045384 # No solvated electrons -458.33756871 # VEBE (eV) 0.62274 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.074545 (Ang) 5.860394 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010711 -0.003414 5.109384 5.095260 5.098673 5.098673 0.0885483 0.013591 -0.004225 6.099507 6.081691 6.085916 6.085916 0.1047717 0.017188 -0.005185 7.180830 7.158457 7.163642 7.163642 0.1239675 0.021651 -0.006305 8.334851 8.306895 8.313200 8.313200 0.1466804 0.027148 -0.007581 9.542050 9.507321 9.514902 9.514902 0.1735546 0.033863 -0.008998 10.785730 10.742869 10.751867 10.751867 0.2053525 0.041994 -0.010509 12.054046 12.001543 12.012052 12.012052 0.2429764 0.051750 -0.012031 13.338274 13.274493 13.286524 13.286524 0.2874935 0.063363 -0.013414 14.626108 14.549331 14.562745 14.562745 0.3401670 0.077097 -0.014432 15.890335 15.798806 15.813238 15.813238 0.4024910 0.093284 -0.014760 17.075991 16.967947 16.982707 16.982707 0.4762337 0.112355 -0.013984 18.092273 17.965934 17.979918 17.979918 0.5634874 0.134866 -0.011664 18.816451 18.669921 18.681585 18.681585 0.6667272 0.161460 -0.007484 19.113776 18.944832 18.952316 18.952316 0.7888823 0.192749 -0.001448 18.871010 18.676813 18.678261 18.678261 0.9334181 0.229164 0.005935 18.034938 17.811709 17.805774 17.805774 1.1044352 0.270913 0.013653 16.642697 16.385437 16.371784 16.371784 1.3067854 0.318073 0.020437 14.828248 14.530612 14.510175 14.510175 1.5462093 0.370701 0.025211 12.793294 12.447804 12.422593 12.422593 1.8294995 0.428754 0.027479 10.749727 10.348452 10.320973 10.320973 2.1646930 0.491733 0.027396 8.863561 8.399223 8.371827 8.371827 2.5612993 0.558107 0.025549 7.228710 6.696152 6.670603 6.670603 3.0305702 0.624714 0.022637 5.873267 5.271191 5.248553 5.248553 3.5858190 0.686574 0.019262 4.781491 4.114180 4.094918 4.094918 4.2427983 0.737381 0.015869 3.915484 3.193971 3.178102 3.178102 5.0201466 0.770711 0.012754 3.230358 2.472401 2.459647 2.459647 5.9399176 0.781598 0.010078 2.683329 1.911809 1.901731 1.901731 7.0282051 0.767861 0.007886 2.238532 1.478558 1.470672 1.470672 8.3158848 0.730625 0.006140 1.868857 1.144372 1.138232 1.138232 9.8394875 0.673913 0.004766 1.555648 0.886502 0.881736 0.881736 11.6422385 0.603630 0.003690 1.287156 0.687216 0.683526 0.683526 13.7752822 0.526339 0.002848 1.056449 0.532957 0.530109 0.530109 16.2991337 0.448142 0.002192 0.859371 0.413421 0.411229 0.411229 19.2853954 0.373862 0.001684 0.692922 0.320744 0.319060 0.319060 22.8187875 0.306682 0.001294 0.554269 0.248880 0.247587 0.247587 ============================= 6_G HF results # Total energies # With solvated electron(s) -456.15008860 # No solvated electrons -456.13824981 # VEBE (eV) 0.32215 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 14.130298 (Ang) 7.477429 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004593 -0.000465 5.099050 5.093992 5.094458 5.094458 0.0885483 0.005873 -0.000542 6.086249 6.079834 6.080376 6.080376 0.1047717 0.007494 -0.000621 7.164016 7.155900 7.156522 7.156522 0.1239675 0.009539 -0.000701 8.313886 8.303646 8.304347 8.304347 0.1466804 0.012106 -0.000780 9.516521 9.503635 9.504415 9.504415 0.1735546 0.015311 -0.000862 10.755595 10.739422 10.740284 10.740284 0.2053525 0.019293 -0.000951 12.019852 11.999608 12.000559 12.000559 0.2429764 0.024217 -0.001054 13.301317 13.276046 13.277100 13.277100 0.2874935 0.030290 -0.001171 14.588408 14.556947 14.558118 14.558118 0.3401670 0.037780 -0.001288 15.854251 15.815183 15.816471 15.816471 0.4024910 0.047039 -0.001362 17.043316 16.994915 16.996277 16.996277 0.4762337 0.058536 -0.001300 18.062831 18.002995 18.004295 18.004295 0.5634874 0.072866 -0.000973 18.786591 18.712752 18.713725 18.713725 0.6667272 0.090718 -0.000246 19.075688 18.984724 18.984970 18.984970 0.7888823 0.112785 0.000941 18.814029 18.702185 18.701244 18.701244 0.9334181 0.139649 0.002503 17.949282 17.812136 17.809633 17.809633 1.1044352 0.171751 0.004206 16.524116 16.356571 16.352365 16.352365 1.3067854 0.209476 0.005750 14.680245 14.476519 14.470769 14.470769 1.5462093 0.253305 0.006886 12.624985 12.378566 12.371680 12.371680 1.8294995 0.303860 0.007493 10.571450 10.275083 10.267590 10.267590 2.1646930 0.361711 0.007576 8.683978 8.329844 8.322267 8.322267 2.5612993 0.426876 0.007230 7.054768 6.635122 6.627892 6.627892 3.0305702 0.498115 0.006591 5.711620 5.220096 5.213505 5.213505 3.5858190 0.572280 0.005790 4.639509 4.073019 4.067229 4.067229 4.2427983 0.644076 0.004937 3.801025 3.161886 3.156949 3.156949 5.0201466 0.706504 0.004113 3.150460 2.448070 2.443957 2.443957 5.9399176 0.752049 0.003369 2.642409 1.893729 1.890360 1.890360 7.0282051 0.774360 0.002729 2.236914 1.465283 1.462553 1.462553 8.3158848 0.769872 0.002194 1.902358 1.134680 1.132486 1.132486 9.8394875 0.738772 0.001752 1.616478 0.879458 0.877706 0.877706 11.6422385 0.684951 0.001390 1.365710 0.682149 0.680759 0.680759 13.7752822 0.614965 0.001096 1.143252 0.529383 0.528287 0.528287 16.2991337 0.536414 0.000860 0.946525 0.410970 0.410111 0.410111 19.2853954 0.456349 0.000672 0.774797 0.319120 0.318448 0.318448 22.8187875 0.380209 0.000524 0.627525 0.247840 0.247316 0.247316 ============================= 6_G MP2 results # Total energies # With solvated electron(s) -457.33658371 # No solvated electrons -457.32032960 # VEBE (eV) 0.44230 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.224065 (Ang) 6.468694 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006032 -0.000912 5.087243 5.080300 5.081212 5.081212 0.0885483 0.007688 -0.001101 6.070538 6.061749 6.062850 6.062850 0.1047717 0.009780 -0.001319 7.143048 7.131949 7.133268 7.133268 0.1239675 0.012416 -0.001567 8.285863 8.271880 8.273447 8.273447 0.1466804 0.015730 -0.001850 9.479104 9.461524 9.463374 9.463374 0.1735546 0.019883 -0.002174 10.705837 10.683780 10.685954 10.685954 0.2053525 0.025077 -0.002548 11.954218 11.926593 11.929141 11.929141 0.2429764 0.031563 -0.002971 13.215873 13.181339 13.184310 13.184310 0.2874935 0.039651 -0.003432 14.479309 14.436226 14.439658 14.439658 0.3401670 0.049742 -0.003885 15.718668 15.665041 15.668926 15.668926 0.4024910 0.062340 -0.004227 16.880899 16.814332 16.818559 16.818559 0.4762337 0.078080 -0.004285 17.877616 17.795251 17.799536 17.799536 0.5634874 0.097712 -0.003813 18.588815 18.487290 18.491103 18.491103 0.6667272 0.122028 -0.002572 18.882394 18.757794 18.760366 18.760366 0.7888823 0.151709 -0.000447 18.647083 18.494927 18.495374 18.495374 0.9334181 0.187161 0.002428 17.830295 17.645562 17.643134 17.643134 1.1044352 0.228478 0.005644 16.467804 16.244970 16.239326 16.239326 1.3067854 0.275603 0.008646 14.689608 14.422651 14.414005 14.414005 1.5462093 0.328595 0.010951 12.691183 12.373539 12.362588 12.362588 1.8294995 0.387736 0.012301 10.678311 10.302876 10.290575 10.290575 2.1646930 0.453265 0.012682 8.814132 8.373550 8.360868 8.360868 2.5612993 0.524692 0.012253 7.194040 6.681601 6.669348 6.669348 3.0305702 0.599881 0.011252 5.850235 5.261607 5.250354 5.250354 3.5858190 0.674365 0.009916 4.770910 4.106461 4.096546 4.096546 4.2427983 0.741375 0.008449 3.920019 3.187093 3.178644 3.178644 5.0201466 0.792863 0.007009 3.252095 2.466240 2.459231 2.459231 5.9399176 0.821346 0.005702 2.722074 1.906430 1.900728 1.900728 7.0282051 0.821969 0.004579 2.291359 1.473969 1.469389 1.469389 8.3158848 0.793938 0.003647 1.930826 1.140535 1.136888 1.136888 9.8394875 0.740704 0.002887 1.621196 0.883379 0.880492 0.880492 11.6422385 0.668902 0.002274 1.351408 0.684780 0.682506 0.682506 13.7752822 0.586575 0.001783 1.115959 0.531167 0.529384 0.529384 16.2991337 0.501401 0.001393 0.912209 0.412201 0.410808 0.410808 19.2853954 0.419478 0.001086 0.738377 0.319985 0.318899 0.318899 22.8187875 0.344829 0.000845 0.592445 0.248461 0.247616 0.247616 ============================= 6_G LDA results # Total energies # With solvated electron(s) -455.29215399 # No solvated electrons -455.25709993 # VEBE (eV) 0.95387 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.539085 (Ang) 5.577041 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010515 -0.003533 5.087745 5.073697 5.077230 5.077230 0.0885483 0.013275 -0.004406 6.074327 6.056646 6.061052 6.061052 0.1047717 0.016708 -0.005461 7.151963 7.129794 7.135256 7.135256 0.1239675 0.020964 -0.006721 8.302135 8.274449 8.281170 8.281170 0.1466804 0.026229 -0.008204 9.505165 9.470732 9.478936 9.478936 0.1735546 0.032723 -0.009915 10.743985 10.701347 10.711262 10.711262 0.2053525 0.040718 -0.011835 12.006156 11.953603 11.965438 11.965438 0.2429764 0.050545 -0.013900 13.282232 13.217787 13.231687 13.231687 0.2874935 0.062606 -0.015973 14.559357 14.480778 14.496751 14.496751 0.3401670 0.077396 -0.017810 15.810514 15.715308 15.733118 15.733118 0.4024910 0.095504 -0.019023 16.982452 16.867925 16.886948 16.886948 0.4762337 0.117618 -0.019064 17.988241 17.851559 17.870623 17.870623 0.5634874 0.144460 -0.017295 18.711003 18.549248 18.566543 18.566543 0.6667272 0.176644 -0.013150 19.022191 18.832397 18.845547 18.845547 0.7888823 0.214429 -0.006429 18.812188 18.591330 18.597759 18.597759 0.9334181 0.257511 0.002427 18.026001 17.770917 17.768490 17.768490 1.1044352 0.305028 0.012258 16.692835 16.400065 16.387807 16.387807 1.3067854 0.355905 0.021471 14.934732 14.600298 14.578827 14.578827 1.5462093 0.409345 0.028603 12.941698 12.560956 12.532353 12.532353 1.8294995 0.465136 0.032819 10.918541 10.486224 10.453405 10.453405 2.1646930 0.523433 0.034046 9.031125 8.541738 8.507692 8.507692 2.5612993 0.583904 0.032781 7.379010 6.827887 6.795106 6.795106 3.0305702 0.644546 0.029764 5.998106 5.383323 5.353559 5.353559 3.5858190 0.700989 0.025746 4.879210 4.203967 4.178221 4.178221 4.2427983 0.746883 0.021386 3.988218 3.262720 3.241335 3.241335 5.0201466 0.775376 0.017195 3.281621 2.523440 2.506245 2.506245 5.9399176 0.781089 0.013504 2.716613 1.949027 1.935523 1.935523 7.0282051 0.761775 0.010450 2.256871 1.505547 1.495097 1.495097 8.3158848 0.718961 0.008028 1.874976 1.164044 1.156015 1.156015 9.8394875 0.657417 0.006151 1.552290 0.901024 0.894873 0.894873 11.6422385 0.583789 0.004711 1.277201 0.698123 0.693412 0.693412 13.7752822 0.505022 0.003610 1.042719 0.541307 0.537697 0.537697 16.2991337 0.427109 0.002770 0.844271 0.419931 0.417161 0.417161 19.2853954 0.354417 0.002129 0.678182 0.325894 0.323765 0.323765 22.8187875 0.289563 0.001639 0.540913 0.252989 0.251350 0.251350 ============================= 6_G B3LYP results # Total energies # With solvated electron(s) -458.61896152 # No solvated electrons -458.59045291 # VEBE (eV) 0.77576 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.665633 (Ang) 6.173184 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010254 -0.003530 5.104645 5.090860 5.094390 5.094390 0.0885483 0.012973 -0.004393 6.093739 6.076373 6.080767 6.080767 0.1047717 0.016358 -0.005428 7.173792 7.152006 7.157434 7.157434 0.1239675 0.020556 -0.006649 8.326174 8.298969 8.305618 8.305618 0.1466804 0.025734 -0.008064 9.531157 9.497359 9.505423 9.505423 0.1735546 0.032087 -0.009664 10.771732 10.729981 10.739645 10.739645 0.2053525 0.039837 -0.011409 12.035643 11.984397 11.995806 11.995806 0.2429764 0.049239 -0.013214 13.313720 13.251267 13.264481 13.264481 0.2874935 0.060586 -0.014927 14.593317 14.517804 14.532731 14.532731 0.3401670 0.074216 -0.016304 15.847239 15.756719 15.773023 15.773023 0.4024910 0.090533 -0.016979 17.021233 16.913721 16.930700 16.930700 0.4762337 0.110011 -0.016483 18.026209 17.899715 17.916198 17.916198 0.5634874 0.133189 -0.014296 18.742185 18.594700 18.608996 18.608996 0.6667272 0.160591 -0.010016 19.037687 18.867080 18.877096 18.877096 0.7888823 0.192583 -0.003599 18.802164 18.605982 18.609581 18.609581 0.9334181 0.229240 0.004430 17.983144 17.758334 17.753904 17.753904 1.1044352 0.270370 0.012959 16.615648 16.358237 16.345278 16.345278 1.3067854 0.315756 0.020592 14.828659 14.533495 14.512903 14.512903 1.5462093 0.365419 0.026145 12.817322 12.478048 12.451903 12.451903 1.8294995 0.419663 0.029035 10.788060 10.397432 10.368397 10.368397 2.1646930 0.478761 0.029355 8.905160 8.455755 8.426400 8.426400 2.5612993 0.542227 0.027659 7.265054 6.750486 6.722827 6.722827 3.0305702 0.607925 0.024663 5.900621 5.317359 5.292695 5.292695 3.5858190 0.671525 0.021035 4.800558 4.150068 4.129033 4.129033 4.2427983 0.726792 0.017304 3.929576 3.220089 3.202784 3.202784 5.0201466 0.766772 0.013845 3.243446 2.490520 2.476675 2.476675 5.9399176 0.785499 0.010866 2.698634 1.924001 1.913135 1.913135 7.0282051 0.779573 0.008435 2.257809 1.486671 1.478236 1.478236 8.3158848 0.749012 0.006515 1.892327 1.149830 1.143315 1.143315 9.8394875 0.697129 0.005024 1.582404 0.890300 0.885275 0.885275 11.6422385 0.629596 0.003873 1.315728 0.690004 0.686132 0.686132 13.7752822 0.553120 0.002985 1.085275 0.535140 0.532155 0.532155 16.2991337 0.474149 0.002301 0.887080 0.415231 0.412931 0.412931 19.2853954 0.397945 0.001775 0.718472 0.322302 0.320527 0.320527 22.8187875 0.328136 0.001371 0.577000 0.250235 0.248865 0.248865 ============================= 6_G BHLYP results # Total energies # With solvated electron(s) -458.34767347 # No solvated electrons -458.32663817 # VEBE (eV) 0.57240 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.126392 (Ang) 6.417008 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009020 -0.003005 5.106679 5.094654 5.097658 5.097658 0.0885483 0.011433 -0.003731 6.096044 6.080881 6.084611 6.084611 0.1047717 0.014445 -0.004596 7.176397 7.157357 7.161952 7.161952 0.1239675 0.018184 -0.005610 8.329171 8.305377 8.310987 8.310987 0.1466804 0.022801 -0.006775 9.534772 9.505196 9.511971 9.511971 0.1735546 0.028461 -0.008078 10.776405 10.739866 10.747944 10.747944 0.2053525 0.035355 -0.009480 12.042117 11.997282 12.006762 12.006762 0.2429764 0.043693 -0.010904 13.323066 13.268469 13.279373 13.279373 0.2874935 0.053715 -0.012217 14.606836 14.540904 14.553121 14.553121 0.3401670 0.065702 -0.013210 15.866136 15.787224 15.800434 15.800434 0.4024910 0.079997 -0.013585 17.045993 16.952411 16.965996 16.965996 0.4762337 0.097029 -0.012959 18.055716 17.945728 17.958687 17.958687 0.5634874 0.117323 -0.010926 18.772874 18.644625 18.655551 18.655551 0.6667272 0.141453 -0.007191 19.063280 18.914636 18.921827 18.921827 0.7888823 0.169936 -0.001765 18.814628 18.642927 18.644692 18.644692 0.9334181 0.203106 0.004871 17.975038 17.776803 17.771932 17.771932 1.1044352 0.241124 0.011776 16.583039 16.353691 16.341915 16.341915 1.3067854 0.284130 0.017812 14.772929 14.506611 14.488799 14.488799 1.5462093 0.332426 0.022044 12.744693 12.434311 12.412267 12.412267 1.8294995 0.386458 0.024047 10.707215 10.344804 10.320757 10.320757 2.1646930 0.446497 0.023954 8.824482 8.401939 8.377985 8.377985 2.5612993 0.511977 0.022265 7.190834 6.701123 6.678858 6.678858 3.0305702 0.580706 0.019607 5.836634 5.275534 5.255928 5.255928 3.5858190 0.648358 0.016540 4.748541 4.116723 4.100183 4.100183 4.2427983 0.708669 0.013489 3.889925 3.194745 3.181256 3.181256 5.0201466 0.754485 0.010729 3.215707 2.471951 2.461222 2.461222 5.9399176 0.779391 0.008398 2.681729 1.910736 1.902338 1.902338 7.0282051 0.779358 0.006520 2.250155 1.477317 1.470797 1.470797 8.3158848 0.753772 0.005047 1.891968 1.143244 1.138196 1.138196 9.8394875 0.705502 0.003905 1.587227 0.885630 0.881725 0.881725 11.6422385 0.640078 0.003020 1.323716 0.686657 0.683637 0.683637 13.7752822 0.564348 0.002335 1.094726 0.532714 0.530378 0.530378 16.2991337 0.485087 0.001805 0.896735 0.413453 0.411648 0.411648 19.2853954 0.407937 0.001395 0.727525 0.320984 0.319589 0.319589 22.8187875 0.336856 0.001079 0.585027 0.249250 0.248170 0.248170 ============================= 7_A HF results # Total energies # With solvated electron(s) -532.19064664 # No solvated electrons -532.17311778 # VEBE (eV) 0.47698 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.771478 (Ang) 6.229195 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006569 -0.000784 5.952633 5.945281 5.946065 5.946065 0.0885483 0.008394 -0.000918 7.105429 7.096117 7.097035 7.097035 0.1047717 0.010701 -0.001056 8.364193 8.352435 8.353492 8.353492 0.1239675 0.013601 -0.001196 9.707468 9.692672 9.693868 9.693868 0.1466804 0.017219 -0.001334 11.112795 11.094242 11.095576 11.095576 0.1735546 0.021702 -0.001473 12.561245 12.538070 12.539543 12.539543 0.2053525 0.027217 -0.001612 14.039810 14.010981 14.012593 14.012593 0.2429764 0.033953 -0.001759 15.539300 15.503588 15.505347 15.505347 0.2874935 0.042142 -0.001908 17.046273 17.002223 17.004131 17.004131 0.3401670 0.052080 -0.002034 18.529360 18.475246 18.477280 18.477280 0.4024910 0.064162 -0.002074 19.923618 19.857382 19.859456 19.859456 0.4762337 0.078925 -0.001903 21.120441 21.039613 21.041516 21.041516 0.5634874 0.097072 -0.001343 21.971943 21.873528 21.874871 21.874871 0.6667272 0.119427 -0.000214 22.315062 22.195421 22.195635 22.195635 0.7888823 0.146809 0.001563 22.012940 21.867694 21.866131 21.866131 0.9334181 0.179874 0.003874 21.002754 20.826754 20.822880 20.822880 1.1044352 0.219033 0.006390 19.332762 19.120119 19.113729 19.113729 1.3067854 0.264519 0.008666 17.168484 16.912631 16.903965 16.903965 1.5462093 0.316502 0.010317 14.754729 14.448544 14.438227 14.438227 1.8294995 0.375056 0.011154 12.344405 11.980503 11.969349 11.969349 2.1646930 0.439832 0.011206 10.131641 9.703015 9.691809 9.691809 2.5612993 0.509474 0.010640 8.222804 7.723970 7.713330 7.713330 3.0305702 0.580988 0.009678 6.646663 6.075352 6.065675 6.065675 3.5858190 0.649434 0.008510 5.381944 4.741020 4.732511 4.732511 4.2427983 0.708264 0.007281 4.382926 3.681942 3.674661 3.674661 5.0201466 0.750418 0.006093 3.596554 2.852229 2.846136 2.846136 5.9399176 0.769918 0.005012 2.972425 2.207519 2.202507 2.202507 7.0282051 0.763447 0.004069 2.468140 1.708762 1.704693 1.704693 8.3158848 0.731220 0.003270 2.051460 1.323510 1.320240 1.320240 9.8394875 0.676915 0.002604 1.700138 1.025828 1.023223 1.023223 11.6422385 0.606760 0.002057 1.400232 0.795529 0.793472 0.793472 13.7752822 0.528133 0.001612 1.143657 0.617136 0.615525 0.615525 16.2991337 0.448066 0.001255 0.925645 0.478834 0.477579 0.477579 19.2853954 0.372101 0.000973 0.742699 0.371571 0.370598 0.370598 22.8187875 0.303777 0.000753 0.591396 0.288371 0.287619 0.287619 ============================= 7_A MP2 results # Total energies # With solvated electron(s) -533.58509947 # No solvated electrons -533.56174233 # VEBE (eV) 0.63558 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.355008 (Ang) 5.479632 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008351 -0.001427 5.938811 5.929034 5.930460 5.930460 0.0885483 0.010636 -0.001724 7.087023 7.074662 7.076386 7.076386 0.1047717 0.013516 -0.002063 8.339611 8.324032 8.326095 8.326095 0.1239675 0.017130 -0.002447 9.674598 9.655022 9.657468 9.657468 0.1466804 0.021646 -0.002879 11.068897 11.044372 11.047251 11.047251 0.1735546 0.027266 -0.003365 12.502878 12.472247 12.475612 12.475612 0.2053525 0.034226 -0.003909 13.962861 13.924726 13.928635 13.928635 0.2429764 0.042813 -0.004509 15.439219 15.391897 15.396406 15.396406 0.2874935 0.053376 -0.005139 16.918660 16.860145 16.865284 16.865284 0.3401670 0.066356 -0.005728 18.371064 18.298980 18.304708 18.304708 0.4024910 0.082303 -0.006134 19.734457 19.646020 19.652154 19.652154 0.4762337 0.101916 -0.006112 20.905424 20.797396 20.803508 20.803508 0.5634874 0.126018 -0.005337 21.743343 21.611988 21.617325 21.617325 0.6667272 0.155472 -0.003483 22.093007 21.934052 21.937535 21.937535 0.7888823 0.190982 -0.000390 21.822902 21.631530 21.631920 21.631920 0.9334181 0.232880 0.003762 20.869366 20.640248 20.636486 20.636486 1.1044352 0.281054 0.008408 19.271906 18.999260 18.990852 18.990852 1.3067854 0.335117 0.012741 17.181798 16.859422 16.846681 16.846681 1.5462093 0.394674 0.016038 14.829984 14.451348 14.435310 14.435310 1.8294995 0.459340 0.017911 12.461343 12.019914 12.002003 12.002003 2.1646930 0.528361 0.018368 10.269376 9.759383 9.741015 9.741015 2.5612993 0.599873 0.017681 8.364725 7.782532 7.764852 7.764852 3.0305702 0.670165 0.016213 6.781568 6.127617 6.111404 6.111404 3.5858190 0.733476 0.014305 5.502765 4.783593 4.769289 4.769289 4.2427983 0.782660 0.012228 4.485012 3.714580 3.702352 3.702352 5.0201466 0.810681 0.010189 3.676700 2.876208 2.866019 2.866019 5.9399176 0.812529 0.008326 3.028810 2.224606 2.216280 2.216280 7.0282051 0.786782 0.006707 2.500760 1.720685 1.713978 1.713978 8.3158848 0.736075 0.005348 2.062459 1.331732 1.326384 1.326384 9.8394875 0.666330 0.004229 1.693589 1.031489 1.027259 1.027259 11.6422385 0.585200 0.003322 1.381339 0.799461 0.796139 0.796139 13.7752822 0.500375 0.002594 1.117696 0.619915 0.617322 0.617322 16.2991337 0.418245 0.002015 0.897070 0.480840 0.478825 0.478825 19.2853954 0.343201 0.001561 0.714690 0.373050 0.371489 0.371489 22.8187875 0.277579 0.001207 0.565852 0.289481 0.288274 0.288274 ============================= 7_A LDA results # Total energies # With solvated electron(s) -531.21176282 # No solvated electrons -531.16823661 # VEBE (eV) 1.18441 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.380260 (Ang) 4.963818 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013020 -0.004199 5.937507 5.920288 5.924487 5.924487 0.0885483 0.016440 -0.005216 7.089047 7.067391 7.072607 7.072607 0.1047717 0.020693 -0.006435 8.346979 8.319851 8.326286 8.326286 0.1239675 0.025959 -0.007880 9.689748 9.655909 9.663790 9.663790 0.1466804 0.032454 -0.009568 11.094470 11.052448 11.062016 11.062016 0.1735546 0.040437 -0.011501 12.541325 12.489387 12.500888 12.500888 0.2053525 0.050209 -0.013657 14.015920 13.952054 13.965711 13.965711 0.2429764 0.062130 -0.015959 15.507383 15.429294 15.445253 15.445253 0.2874935 0.076621 -0.018253 17.000889 16.906015 16.924268 16.924268 0.3401670 0.094185 -0.020260 18.465102 18.350657 18.370917 18.370917 0.4024910 0.115404 -0.021535 19.838053 19.701114 19.722649 19.722649 0.4762337 0.140937 -0.021453 21.018365 20.855975 20.877428 20.877428 0.5634874 0.171454 -0.019273 21.869437 21.678710 21.697983 21.697983 0.6667272 0.207481 -0.014335 22.240482 22.018666 22.033001 22.033001 0.7888823 0.249146 -0.006384 22.001835 21.746305 21.752689 21.752689 0.9334181 0.295956 0.004089 21.086343 20.794476 20.790387 20.790387 1.1044352 0.346846 0.015732 19.524574 19.193460 19.177728 19.177728 1.3067854 0.400556 0.026633 17.457238 17.083315 17.056682 17.056682 1.5462093 0.456101 0.035010 15.108477 14.687386 14.652376 14.652376 1.8294995 0.512985 0.039871 12.722869 12.249755 12.209884 12.209884 2.1646930 0.570868 0.041195 10.498711 9.969039 9.927843 9.927843 2.5612993 0.628691 0.039642 8.553179 7.964129 7.924487 7.924487 3.0305702 0.683685 0.036110 6.926081 6.278505 6.242395 6.242395 3.5858190 0.730987 0.031455 5.604159 4.904627 4.873172 4.873172 4.2427983 0.764296 0.026401 4.546625 3.808730 3.782329 3.782329 5.0201466 0.777482 0.021509 3.703601 2.947628 2.926119 2.926119 5.9399176 0.766603 0.017144 3.027334 2.277876 2.260732 2.260732 7.0282051 0.731348 0.013469 2.478023 1.760145 1.746675 1.746675 8.3158848 0.675195 0.010488 2.025708 1.361002 1.350514 1.350514 9.8394875 0.604299 0.008119 1.649480 1.053300 1.045181 1.045181 11.6422385 0.525825 0.006255 1.335327 0.815758 0.809503 0.809503 13.7752822 0.446423 0.004798 1.073698 0.632073 0.627276 0.627276 16.2991337 0.371245 0.003667 0.857453 0.489876 0.486208 0.486208 19.2853954 0.303579 0.002798 0.680523 0.379741 0.376944 0.376944 22.8187875 0.244985 0.002134 0.537283 0.294432 0.292298 0.292298 ============================= 7_A B3LYP results # Total energies # With solvated electron(s) -535.07565077 # No solvated electrons -535.03986764 # VEBE (eV) 0.97371 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.160826 (Ang) 5.376876 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012778 -0.004255 5.958551 5.941518 5.945773 5.945773 0.0885483 0.016169 -0.005278 7.113377 7.091930 7.097208 7.097208 0.1047717 0.020390 -0.006495 8.374571 8.347686 8.354182 8.354182 0.1239675 0.025614 -0.007924 9.720471 9.686932 9.694857 9.694857 0.1466804 0.032043 -0.009569 11.128150 11.086538 11.096107 11.096107 0.1735546 0.039897 -0.011416 12.577867 12.526554 12.537970 12.537970 0.2053525 0.049425 -0.013417 14.055443 13.992601 14.006018 14.006018 0.2429764 0.060897 -0.015473 15.550297 15.473927 15.489400 15.489400 0.2874935 0.074609 -0.017409 17.047773 16.955755 16.973164 16.973164 0.3401670 0.090896 -0.018938 18.516188 18.406354 18.425292 18.425292 0.4024910 0.110145 -0.019638 19.892186 19.762403 19.782041 19.782041 0.4762337 0.132808 -0.018956 21.071581 20.919817 20.938773 20.938773 0.5634874 0.159403 -0.016278 21.913850 21.738169 21.754447 21.754447 0.6667272 0.190425 -0.011124 22.264596 22.063047 22.074171 22.074171 0.7888823 0.226192 -0.003420 21.993150 21.763538 21.766958 21.766958 0.9334181 0.266697 0.006233 21.035838 20.775374 20.769141 20.769141 1.1044352 0.311637 0.016515 19.430974 19.135852 19.119337 19.119337 1.3067854 0.360661 0.025723 17.328384 16.993446 16.967723 16.967723 1.5462093 0.413600 0.032387 14.958745 14.577532 14.545145 14.545145 1.8294995 0.470397 0.035799 12.568259 12.133661 12.097862 12.097862 2.1646930 0.530677 0.036115 10.352528 9.857966 9.821851 9.821851 2.5612993 0.593033 0.034057 8.424122 7.865146 7.831089 7.831089 3.0305702 0.654335 0.030497 6.818617 6.194779 6.164282 6.164282 3.5858190 0.709521 0.026204 5.519890 4.836574 4.810369 4.810369 4.2427983 0.752194 0.021775 4.485540 3.755121 3.733346 3.733346 5.0201466 0.776003 0.017627 3.664773 2.906397 2.888769 2.888769 5.9399176 0.776405 0.014006 3.009079 2.246681 2.232674 2.232674 7.0282051 0.752058 0.010999 2.477808 1.736749 1.725750 1.725750 8.3158848 0.705204 0.008577 2.040124 1.343496 1.334919 1.334919 9.8394875 0.640951 0.006656 1.674476 1.040181 1.033525 1.033525 11.6422385 0.565938 0.005144 1.366693 0.805899 0.800755 0.800755 13.7752822 0.486921 0.003960 1.107610 0.624649 0.620689 0.620689 16.2991337 0.409656 0.003038 0.890893 0.484275 0.481237 0.481237 19.2853954 0.338272 0.002327 0.711455 0.375510 0.373183 0.373183 22.8187875 0.275150 0.001781 0.564596 0.291227 0.289446 0.289446 ============================= 7_A BHLYP results # Total energies # With solvated electron(s) -534.76147863 # No solvated electrons -534.73342676 # VEBE (eV) 0.76333 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.463326 (Ang) 5.536951 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011541 -0.003706 5.960989 5.945742 5.949448 5.949448 0.0885483 0.014628 -0.004586 7.116151 7.096937 7.101522 7.101522 0.1047717 0.018479 -0.005627 8.377723 8.353616 8.359244 8.359244 0.1239675 0.023252 -0.006840 9.724119 9.694027 9.700867 9.700867 0.1466804 0.029128 -0.008223 11.132573 11.095222 11.103445 11.103445 0.1735546 0.036303 -0.009760 12.583603 12.537540 12.547300 12.547300 0.2053525 0.044991 -0.011401 14.063385 14.006993 14.018394 14.018394 0.2429764 0.055421 -0.013054 15.561729 15.493254 15.506308 15.506308 0.2874935 0.067839 -0.014561 17.064248 16.981848 16.996409 16.996409 0.3401670 0.082526 -0.015675 18.539139 18.440938 18.456613 18.456613 0.4024910 0.099819 -0.016040 19.922185 19.806326 19.822366 19.822366 0.4762337 0.120145 -0.015197 21.107302 20.971960 20.987157 20.987157 0.5634874 0.144035 -0.012657 21.951074 21.794382 21.807039 21.807039 0.6667272 0.172073 -0.008059 22.295927 22.115795 22.123854 22.123854 0.7888823 0.204770 -0.001401 22.009208 21.803037 21.804438 21.804438 0.9334181 0.242422 0.006750 21.028132 20.792460 20.785710 20.785710 1.1044352 0.285096 0.015253 19.395408 19.125565 19.110312 19.110312 1.3067854 0.332798 0.022688 17.267300 16.957190 16.934502 16.934502 1.5462093 0.385592 0.027873 14.880026 14.522307 14.494434 14.494434 1.8294995 0.443479 0.030278 12.482195 12.068994 12.038716 12.038716 2.1646930 0.505947 0.030105 10.268488 9.792647 9.762541 9.762541 2.5612993 0.571311 0.028012 8.348652 7.805353 7.777341 7.777341 3.0305702 0.636138 0.024772 6.755184 6.143818 6.119046 6.119046 3.5858190 0.695119 0.021050 5.469561 4.795491 4.774441 4.774441 4.2427983 0.741694 0.017332 4.447838 3.723476 3.706144 3.706144 5.0201466 0.769383 0.013937 3.638350 2.882903 2.868966 2.868966 5.9399176 0.773482 0.011029 2.992153 2.229700 2.218671 2.218671 7.0282051 0.752414 0.008647 2.468426 1.724659 1.716012 1.716012 8.3158848 0.708157 0.006744 2.036334 1.334922 1.328177 1.328177 9.8394875 0.645635 0.005243 1.674472 1.034080 1.028837 1.028837 11.6422385 0.571459 0.004061 1.368934 0.801536 0.797474 0.797474 13.7752822 0.492527 0.003135 1.110911 0.621519 0.618384 0.618384 16.2991337 0.414836 0.002413 0.894452 0.482029 0.479616 0.479616 19.2853954 0.342763 0.001853 0.714806 0.373896 0.372043 0.372043 22.8187875 0.278882 0.001422 0.567524 0.290065 0.288642 0.288642 ============================= 7_B HF results # Total energies # With solvated electron(s) -532.18562514 # No solvated electrons -532.16967598 # VEBE (eV) 0.43400 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.129579 (Ang) 6.947871 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005179 -0.000542 5.950769 5.945048 5.945590 5.945590 0.0885483 0.006618 -0.000631 7.103040 7.095790 7.096421 7.096421 0.1047717 0.008440 -0.000723 8.361130 8.351968 8.352691 8.352691 0.1239675 0.010736 -0.000814 9.703543 9.691992 9.692807 9.692807 0.1466804 0.013615 -0.000907 11.107766 11.093244 11.094151 11.094151 0.1735546 0.017208 -0.001002 12.554811 12.536601 12.537603 12.537603 0.2053525 0.021665 -0.001107 14.031598 14.008826 14.009933 14.009933 0.2429764 0.027172 -0.001229 15.528864 15.500463 15.501692 15.501692 0.2874935 0.033956 -0.001371 17.033098 16.997771 16.999142 16.999142 0.3401670 0.042309 -0.001515 18.512878 18.469054 18.470569 18.470569 0.4024910 0.052615 -0.001608 19.903246 19.849023 19.850631 19.850631 0.4762337 0.065380 -0.001542 21.095648 21.028726 21.030268 21.030268 0.5634874 0.081244 -0.001156 21.942345 21.859945 21.861101 21.861101 0.6667272 0.100938 -0.000288 22.280561 22.179335 22.179623 22.179623 0.7888823 0.125168 0.001135 21.973888 21.849855 21.848720 21.848720 0.9334181 0.154496 0.003005 20.960119 20.808628 20.805623 20.805623 1.1044352 0.189308 0.005030 19.288134 19.103856 19.098826 19.098826 1.3067854 0.229930 0.006836 17.123638 16.900544 16.893708 16.893708 1.5462093 0.276794 0.008130 14.710748 14.442084 14.433954 14.433954 1.8294995 0.330439 0.008782 12.301052 11.979395 11.970613 11.970613 2.1646930 0.391238 0.008824 10.087825 9.705411 9.696587 9.696587 2.5612993 0.458791 0.008381 8.177982 7.727572 7.719191 7.719191 3.0305702 0.531170 0.007618 6.602065 6.078513 6.070895 6.070895 3.5858190 0.604341 0.006685 5.340736 4.743081 4.736395 4.736395 4.2427983 0.672172 0.005704 4.349403 3.682934 3.677230 3.677230 5.0201466 0.727252 0.004759 3.574957 2.852464 2.847705 2.847705 5.9399176 0.762408 0.003903 2.965817 2.207313 2.203410 2.203410 7.0282051 0.772506 0.003162 2.477684 1.708340 1.705178 1.705178 8.3158848 0.755845 0.002536 2.076311 1.323002 1.320465 1.320465 9.8394875 0.714581 0.002017 1.737880 1.025316 1.023299 1.023299 11.6422385 0.654019 0.001591 1.447505 0.795077 0.793486 0.793486 13.7752822 0.581142 0.001245 1.196683 0.616786 0.615541 0.615541 16.2991337 0.503026 0.000969 0.980661 0.478604 0.477635 0.477635 19.2853954 0.425671 0.000751 0.796372 0.371452 0.370701 0.370701 22.8187875 0.353417 0.000581 0.641176 0.288339 0.287758 0.287758 ============================= 7_B MP2 results # Total energies # With solvated electron(s) -533.57520053 # No solvated electrons -533.55421151 # VEBE (eV) 0.57114 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.476559 (Ang) 6.073131 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006687 -0.001045 5.936694 5.928962 5.930007 5.930007 0.0885483 0.008514 -0.001263 7.084318 7.074541 7.075804 7.075804 0.1047717 0.010819 -0.001512 8.336157 8.323826 8.325338 8.325338 0.1239675 0.013721 -0.001796 9.670189 9.654673 9.656469 9.656469 0.1466804 0.017365 -0.002122 11.063272 11.043785 11.045907 11.045907 0.1735546 0.021931 -0.002495 12.495706 12.471280 12.473775 12.473775 0.2053525 0.027640 -0.002924 13.953732 13.923168 13.926092 13.926092 0.2429764 0.034766 -0.003411 15.427634 15.389457 15.392868 15.392868 0.2874935 0.043652 -0.003943 16.904031 16.856436 16.860379 16.860379 0.3401670 0.054729 -0.004465 18.352719 18.293525 18.297990 18.297990 0.4024910 0.068541 -0.004858 19.711677 19.638278 19.643136 19.643136 0.4762337 0.085756 -0.004917 20.877505 20.786832 20.791749 20.791749 0.5634874 0.107152 -0.004356 21.709710 21.598202 21.602558 21.602558 0.6667272 0.133525 -0.002892 22.053400 21.916983 21.919875 21.919875 0.7888823 0.165517 -0.000392 21.777630 21.611721 21.612113 21.612113 0.9334181 0.203440 0.002972 20.819593 20.619125 20.616153 20.616153 1.1044352 0.247261 0.006701 19.219762 18.979202 18.972501 18.972501 1.3067854 0.296817 0.010131 17.129931 16.843245 16.833114 16.833114 1.5462093 0.352100 0.012710 14.780488 14.441098 14.428388 14.428388 1.8294995 0.413301 0.014167 12.414851 12.015717 12.001550 12.001550 2.1646930 0.480451 0.014521 10.225339 9.759410 9.744888 9.744888 2.5612993 0.552622 0.013975 8.322870 7.784224 7.770248 7.770248 3.0305702 0.626980 0.012805 6.743236 6.129061 6.116255 6.116255 3.5858190 0.698240 0.011279 5.470991 4.784029 4.772751 4.772751 4.2427983 0.759029 0.009619 4.463493 3.714082 3.704464 3.704464 5.0201466 0.801284 0.007995 3.668450 2.875161 2.867166 2.867166 5.9399176 0.818326 0.006519 3.035165 2.223358 2.216839 2.216839 7.0282051 0.806841 0.005243 2.521040 1.719442 1.714199 1.714199 8.3158848 0.767912 0.004175 2.094321 1.330584 1.326409 1.326409 9.8394875 0.706630 0.003298 1.733811 1.030479 1.027181 1.027181 11.6422385 0.630519 0.002587 1.426554 0.798621 0.796034 0.796034 13.7752822 0.547557 0.002017 1.164805 0.619265 0.617248 0.617248 16.2991337 0.464608 0.001566 0.943421 0.480379 0.478813 0.478813 19.2853954 0.386652 0.001212 0.758194 0.372754 0.371542 0.371542 22.8187875 0.316701 0.000937 0.605078 0.289313 0.288377 0.288377 ============================= 7_B LDA results # Total energies # With solvated electron(s) -531.19551007 # No solvated electrons -531.15554649 # VEBE (eV) 1.08746 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.104522 (Ang) 5.347081 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011142 -0.003691 5.935714 5.920881 5.924572 5.924572 0.0885483 0.014049 -0.004599 7.086753 7.068106 7.072705 7.072705 0.1047717 0.017660 -0.005695 8.344049 8.320694 8.326389 8.326389 0.1239675 0.022136 -0.007002 9.686012 9.656874 9.663876 9.663876 0.1466804 0.027672 -0.008540 11.089713 11.053501 11.062041 11.062041 0.1735546 0.034511 -0.010315 12.535280 12.490454 12.500769 12.500769 0.2053525 0.042949 -0.012307 14.008252 13.952996 13.965303 13.965303 0.2429764 0.053346 -0.014452 15.497672 15.429874 15.444326 15.444326 0.2874935 0.066140 -0.016611 16.988614 16.905863 16.922474 16.922474 0.3401670 0.081856 -0.018527 18.449617 18.349234 18.367761 18.367761 0.4024910 0.101102 -0.019790 19.818576 19.697684 19.717474 19.717474 0.4762337 0.124551 -0.019823 20.993995 20.849621 20.869444 20.869444 0.5634874 0.152874 -0.017933 21.839246 21.668439 21.686372 21.686372 0.6667272 0.186575 -0.013512 22.203734 22.003647 22.017159 22.017159 0.7888823 0.225768 -0.006335 21.958396 21.726293 21.732628 21.732628 0.9334181 0.269986 0.003109 21.037236 20.770359 20.767250 20.767250 1.1044352 0.318262 0.013544 19.472374 19.167656 19.154112 19.154112 1.3067854 0.369549 0.023244 17.405705 17.059400 17.036156 17.036156 1.5462093 0.423186 0.030666 15.061169 14.668649 14.637983 14.637983 1.8294995 0.479084 0.034977 12.681596 12.237489 12.202512 12.202512 2.1646930 0.537411 0.036164 10.463285 9.962039 9.925874 9.925874 2.5612993 0.597646 0.034777 8.522771 7.959903 7.925125 7.925125 3.0305702 0.657379 0.031593 6.900768 6.274982 6.243389 6.243389 3.5858190 0.711760 0.027394 5.585313 4.900946 4.873553 4.873553 4.2427983 0.754111 0.022862 4.536214 3.804965 3.782103 3.782103 5.0201466 0.777583 0.018516 3.703222 2.944156 2.925639 2.925639 5.9399176 0.777218 0.014677 3.037490 2.274949 2.260272 2.260272 7.0282051 0.751563 0.011470 2.497870 1.757778 1.746307 1.746307 8.3158848 0.703133 0.008887 2.053322 1.359076 1.350189 1.350189 9.8394875 0.637571 0.006846 1.682424 1.051699 1.044853 1.044853 11.6422385 0.561981 0.005251 1.371162 0.814433 0.809182 0.809182 13.7752822 0.483226 0.004014 1.110238 0.631025 0.627011 0.627011 16.2991337 0.406815 0.003062 0.892858 0.489105 0.486043 0.486043 19.2853954 0.336488 0.002333 0.713376 0.379222 0.376888 0.376888 22.8187875 0.274315 0.001780 0.566650 0.294115 0.292335 0.292335 ============================= 7_B B3LYP results # Total energies # With solvated electron(s) -535.06696233 # No solvated electrons -535.03373805 # VEBE (eV) 0.90408 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.045054 (Ang) 5.844789 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010904 -0.003669 5.956237 5.941663 5.945333 5.945333 0.0885483 0.013784 -0.004561 7.110426 7.092082 7.096642 7.096642 0.1047717 0.017368 -0.005627 8.370816 8.347820 8.353447 8.353447 0.1239675 0.021810 -0.006885 9.715699 9.687004 9.693888 9.693888 0.1466804 0.027291 -0.008341 11.122100 11.086468 11.094809 11.094809 0.1735546 0.034020 -0.009985 12.570219 12.526214 12.536199 12.536199 0.2053525 0.042241 -0.011779 14.045812 13.991792 14.003571 14.003571 0.2429764 0.052232 -0.013639 15.538229 15.472358 15.485997 15.485997 0.2874935 0.064309 -0.015410 17.032747 16.953028 16.968438 16.968438 0.3401670 0.078839 -0.016836 18.497626 18.401951 18.418787 18.418787 0.4024910 0.096242 -0.017538 19.869484 19.755704 19.773242 19.773242 0.4762337 0.116992 -0.017014 21.044160 20.910154 20.927168 20.927168 0.5634874 0.141605 -0.014704 21.881264 21.724955 21.739659 21.739659 0.6667272 0.170548 -0.010162 22.226707 22.045997 22.056159 22.056159 0.7888823 0.204091 -0.003333 21.950407 21.742983 21.746316 21.746316 0.9334181 0.242191 0.005214 20.989602 20.752625 20.747411 20.747411 1.1044352 0.284566 0.014260 19.383674 19.113368 19.099108 19.099108 1.3067854 0.330997 0.022293 17.283045 16.974341 16.952048 16.952048 1.5462093 0.381578 0.028064 14.917766 14.564252 14.536188 14.536188 1.8294995 0.436667 0.031005 12.532298 12.126636 12.095631 12.095631 2.1646930 0.496462 0.031265 10.320653 9.855455 9.824191 9.824191 2.5612993 0.560186 0.029445 8.395265 7.864524 7.835078 7.835078 3.0305702 0.625195 0.026295 6.792970 6.194070 6.167775 6.167775 3.5858190 0.686572 0.022498 5.499116 4.835042 4.812544 4.812544 4.2427983 0.737674 0.018602 4.472001 3.752929 3.734327 3.734327 5.0201466 0.771530 0.014983 3.660549 2.904002 2.889019 2.889019 5.9399176 0.782669 0.011850 3.015254 2.244436 2.232585 2.232585 7.0282051 0.768650 0.009267 2.494173 1.734790 1.725523 1.725523 8.3158848 0.730708 0.007197 2.065327 1.341817 1.334619 1.334619 9.8394875 0.673270 0.005565 1.706453 1.038748 1.033183 1.033183 11.6422385 0.602663 0.004287 1.403085 0.804708 0.800422 0.800422 13.7752822 0.525609 0.003291 1.146033 0.623716 0.620425 0.620425 16.2991337 0.448051 0.002521 0.929132 0.483602 0.481081 0.481081 19.2853954 0.374516 0.001930 0.747656 0.375070 0.373140 0.373140 22.8187875 0.307940 0.001478 0.597435 0.290972 0.289494 0.289494 ============================= 7_B BHLYP results # Total energies # With solvated electron(s) -534.75271596 # No solvated electrons -534.72708871 # VEBE (eV) 0.69735 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.481093 (Ang) 6.075530 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009648 -0.003121 5.958734 5.945966 5.949087 5.949087 0.0885483 0.012220 -0.003869 7.113276 7.097187 7.101056 7.101056 0.1047717 0.015429 -0.004759 8.374061 8.353874 8.358632 8.358632 0.1239675 0.019412 -0.005800 9.719463 9.694250 9.700050 9.700050 0.1466804 0.024332 -0.006994 11.126662 11.095336 11.102330 11.102330 0.1735546 0.030369 -0.008330 12.576118 12.537419 12.545749 12.545749 0.2053525 0.037732 -0.009767 14.053939 14.006440 14.016207 14.016207 0.2429764 0.046655 -0.011230 15.549865 15.491980 15.503210 15.503210 0.2874935 0.057401 -0.012584 17.049441 16.979456 16.992040 16.992040 0.3401670 0.070278 -0.013615 18.520812 18.436919 18.450534 18.450534 0.4024910 0.085651 -0.014008 19.899739 19.800080 19.814088 19.814088 0.4762337 0.103963 -0.013357 21.080176 20.962856 20.976213 20.976213 0.5634874 0.125733 -0.011219 21.918849 21.781897 21.793116 21.793116 0.6667272 0.151507 -0.007263 22.258493 22.099723 22.106986 22.106986 0.7888823 0.181733 -0.001486 21.967000 21.783781 21.785267 21.785267 0.9334181 0.216651 0.005590 20.982402 20.771341 20.765751 20.765751 1.1044352 0.256333 0.012934 19.348335 19.104936 19.092002 19.092002 1.3067854 0.300891 0.019307 17.221526 16.939942 16.920635 16.920635 1.5462093 0.350658 0.023718 14.837579 14.510639 14.486921 14.486921 1.8294995 0.406087 0.025754 12.443555 12.063222 12.037468 12.037468 2.1646930 0.467318 0.025590 10.232844 9.791116 9.765526 9.765526 2.5612993 0.533445 0.023775 8.315304 7.805634 7.781859 7.781859 3.0305702 0.601702 0.020964 6.724806 6.144068 6.123104 6.123104 3.5858190 0.667091 0.017738 5.444321 4.794968 4.777230 4.777230 4.2427983 0.722857 0.014533 4.430568 3.722245 3.707712 3.707712 5.0201466 0.761814 0.011630 3.631512 2.881328 2.869698 2.869698 5.9399176 0.778127 0.009164 2.997060 2.228097 2.218933 2.218933 7.0282051 0.768894 0.007158 2.484920 1.723184 1.716026 1.716026 8.3158848 0.734911 0.005564 2.062960 1.333612 1.328049 1.328049 9.8394875 0.680323 0.004310 1.708953 1.032940 1.028630 1.028630 11.6422385 0.611393 0.003329 1.408645 0.800581 0.797252 0.797252 13.7752822 0.534974 0.002563 1.153181 0.620771 0.618207 0.618207 16.2991337 0.457254 0.001969 0.936776 0.481492 0.479522 0.479522 19.2853954 0.383028 0.001511 0.755067 0.373550 0.372039 0.372039 22.8187875 0.315474 0.001160 0.604184 0.289870 0.288710 0.288710 ============================= 7_C HF results # Total energies # With solvated electron(s) -532.17974412 # No solvated electrons -532.16695374 # VEBE (eV) 0.34804 # Umax (Bohr) 15.714751 (Ang) 8.315885 Umax_fit (Bohr) 14.702793 (Ang) 7.780380 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004107 -0.000358 5.948748 5.944282 5.944641 5.944641 0.0885483 0.005257 -0.000410 7.100457 7.094789 7.095200 7.095200 0.1047717 0.006716 -0.000460 8.357824 8.350647 8.351108 8.351108 0.1239675 0.008559 -0.000507 9.699299 9.690232 9.690739 9.690739 0.1466804 0.010876 -0.000550 11.102303 11.090877 11.091427 11.091427 0.1735546 0.013772 -0.000595 12.547762 12.533395 12.533990 12.533990 0.2053525 0.017374 -0.000648 14.022494 14.004472 14.005120 14.005120 0.2429764 0.021835 -0.000719 15.517122 15.494568 15.495287 15.495287 0.2874935 0.027346 -0.000815 17.018030 16.989869 16.990684 16.990684 0.3401670 0.034159 -0.000928 18.493724 18.458637 18.459565 18.459565 0.4024910 0.042607 -0.001020 19.879243 19.835616 19.836636 19.836636 0.4762337 0.053139 -0.001008 21.066149 21.012002 21.013010 21.013010 0.5634874 0.066331 -0.000765 21.906971 21.839875 21.840640 21.840640 0.6667272 0.082861 -0.000155 22.239391 22.156375 22.156530 22.156530 0.7888823 0.103412 0.000884 21.927685 21.825157 21.824273 21.824273 0.9334181 0.128587 0.002281 20.910595 20.784289 20.782008 20.782008 1.1044352 0.158875 0.003817 19.237986 19.082928 19.079111 19.079111 1.3067854 0.194742 0.005213 17.075732 16.886203 16.880990 16.880990 1.5462093 0.236763 0.006243 14.666490 14.435970 14.429727 14.429727 1.8294995 0.285660 0.006799 12.259433 11.980572 11.973773 11.973773 2.1646930 0.342113 0.006889 10.046309 9.711085 9.704196 9.704196 2.5612993 0.406301 0.006597 8.134447 7.734743 7.728146 7.728146 3.0305702 0.477237 0.006040 6.556301 6.085103 6.079064 6.079064 3.5858190 0.552108 0.005330 5.294902 4.748124 4.742794 4.742794 4.2427983 0.625961 0.004565 4.307669 3.686272 3.681708 3.681708 5.0201466 0.692010 0.003819 3.542575 2.854384 2.850565 2.850565 5.9399176 0.742689 0.003141 2.947825 2.208277 2.205136 2.205136 7.0282051 0.771271 0.002552 2.477507 1.708788 1.706235 1.706235 8.3158848 0.773537 0.002055 2.094727 1.323245 1.321190 1.321190 9.8394875 0.748893 0.001640 1.772767 1.025514 1.023874 1.023874 11.6422385 0.700503 0.001298 1.494489 0.795284 0.793986 0.793986 13.7752822 0.634412 0.001020 1.250403 0.617011 0.615991 0.615991 16.2991337 0.558002 0.000796 1.036044 0.478838 0.478042 0.478042 19.2853954 0.478402 0.000619 0.849471 0.371688 0.371069 0.371069 22.8187875 0.401355 0.000480 0.689442 0.288567 0.288087 0.288087 ============================= 7_C MP2 results # Total energies # With solvated electron(s) -533.56345232 # No solvated electrons -533.54681415 # VEBE (eV) 0.45275 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.017440 (Ang) 6.888530 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005273 -0.000728 5.934352 5.928352 5.929079 5.929079 0.0885483 0.006726 -0.000874 7.081343 7.073743 7.074617 7.074617 0.1047717 0.008566 -0.001039 8.332373 8.322769 8.323808 8.323808 0.1239675 0.010887 -0.001227 9.665364 9.653250 9.654477 9.654477 0.1466804 0.013811 -0.001441 11.057097 11.041845 11.043286 11.043286 0.1735546 0.017481 -0.001691 12.487774 12.468602 12.470293 12.470293 0.2053525 0.022081 -0.001984 13.943513 13.919448 13.921432 13.921432 0.2429764 0.027836 -0.002330 15.414456 15.384290 15.386620 15.386620 0.2874935 0.035034 -0.002721 16.887071 16.849316 16.852037 16.852037 0.3401670 0.044042 -0.003125 18.331028 18.283861 18.286986 18.286986 0.4024910 0.055333 -0.003453 19.684236 19.625450 19.628903 19.628903 0.4762337 0.069507 -0.003549 20.843346 20.770290 20.773839 20.773839 0.5634874 0.087280 -0.003187 21.668096 21.577629 21.580816 21.580816 0.6667272 0.109424 -0.002138 22.004083 21.892521 21.894659 21.894659 0.7888823 0.136623 -0.000289 21.721201 21.584289 21.584578 21.584578 0.9334181 0.169333 0.002242 20.757908 20.590817 20.588575 20.588575 1.1044352 0.207757 0.005084 19.156080 18.953407 18.948323 18.948323 1.3067854 0.252003 0.007739 17.068018 16.823754 16.816015 16.816015 1.5462093 0.302323 0.009781 14.722715 14.430173 14.420392 14.420392 1.8294995 0.359187 0.010990 12.360967 12.012770 12.001780 12.001780 2.1646930 0.423024 0.011356 10.173322 9.761654 9.750298 9.750298 2.5612993 0.493592 0.011014 8.271055 7.788477 7.777463 7.777463 3.0305702 0.569110 0.010161 6.692023 6.133073 6.122912 6.122912 3.5858190 0.645543 0.008996 5.423318 4.786772 4.777776 4.777776 4.2427983 0.716503 0.007700 4.424224 3.715420 3.707720 3.707720 5.0201466 0.774077 0.006416 3.643078 2.875416 2.869000 2.869000 5.9399176 0.810492 0.005243 3.028244 2.222995 2.217752 2.217752 7.0282051 0.820148 0.004227 2.534787 1.718867 1.714640 1.714640 8.3158848 0.801196 0.003376 2.127872 1.330052 1.326676 1.326676 9.8394875 0.755996 0.002675 1.783410 1.030090 1.027414 1.027414 11.6422385 0.690337 0.002105 1.486610 0.798377 0.796273 0.796273 13.7752822 0.611842 0.001646 1.229332 0.619135 0.617489 0.617489 16.2991337 0.528208 0.001281 1.007257 0.480330 0.479049 0.479049 19.2853954 0.445878 0.000994 0.817644 0.372760 0.371766 0.371766 22.8187875 0.369408 0.000770 0.657992 0.289354 0.288584 0.288584 ============================= 7_C LDA results # Total energies # With solvated electron(s) -531.17618809 # No solvated electrons -531.14157615 # VEBE (eV) 0.94184 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.193218 (Ang) 5.923194 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009785 -0.003329 5.934184 5.921069 5.924398 5.924398 0.0885483 0.012341 -0.004155 7.084823 7.068327 7.072482 7.072482 0.1047717 0.015517 -0.005156 8.341607 8.320935 8.326090 8.326090 0.1239675 0.019454 -0.006353 9.682907 9.657100 9.663453 9.663453 0.1466804 0.024326 -0.007766 11.085734 11.053642 11.061408 11.061408 0.1735546 0.030346 -0.009405 12.530130 12.490379 12.499784 12.499784 0.2053525 0.037782 -0.011250 14.001518 13.952486 13.963736 13.963736 0.2429764 0.046958 -0.013246 15.488790 15.428586 15.441832 15.441832 0.2874935 0.058278 -0.015267 16.976837 16.903292 16.918559 16.918559 0.3401670 0.072236 -0.017077 18.433997 18.344684 18.361761 18.361761 0.4024910 0.089421 -0.018305 19.797982 19.690256 19.708561 19.708561 0.4762337 0.110507 -0.018421 20.967188 20.838260 20.856681 20.856681 0.5634874 0.136192 -0.016802 21.805053 21.652059 21.668861 21.668861 0.6667272 0.167053 -0.012890 22.161362 21.981419 21.994309 21.994309 0.7888823 0.203314 -0.006484 21.907956 21.698158 21.704642 21.704642 0.9334181 0.244664 0.001996 20.980469 20.737801 20.735805 20.735805 1.1044352 0.290294 0.011432 19.413110 19.134248 19.122816 19.122816 1.3067854 0.339259 0.020294 17.348975 17.030010 17.009716 17.009716 1.5462093 0.390944 0.027188 15.010828 14.647072 14.619884 14.619884 1.8294995 0.445305 0.031313 12.638471 12.224479 12.193166 12.193166 2.1646930 0.502651 0.032592 10.425665 9.955606 9.923014 9.923014 2.5612993 0.562840 0.031472 8.488482 7.957114 7.925642 7.925642 3.0305702 0.624184 0.028633 6.869025 6.273474 6.244842 6.244842 3.5858190 0.682746 0.024791 5.557388 4.899433 4.874642 4.874642 4.2427983 0.732577 0.020590 4.515036 3.803050 3.782460 3.782460 5.0201466 0.766923 0.016544 3.692345 2.941966 2.925422 2.925422 5.9399176 0.780006 0.012981 3.039832 2.272807 2.259826 2.259826 7.0282051 0.768698 0.010035 2.514636 1.755974 1.745939 1.745939 8.3158848 0.733438 0.007696 2.083493 1.357751 1.350055 1.350055 9.8394875 0.678036 0.005879 1.723001 1.050844 1.044965 1.044965 11.6422385 0.608545 0.004479 1.418019 0.813953 0.809474 0.809474 13.7752822 0.531754 0.003408 1.159161 0.630815 0.627407 0.627407 16.2991337 0.453868 0.002591 0.940352 0.489074 0.486484 0.486484 19.2853954 0.379693 0.001971 0.757029 0.379307 0.377336 0.377336 22.8187875 0.312371 0.001502 0.605135 0.294266 0.292764 0.292764 ============================= 7_C B3LYP results # Total energies # With solvated electron(s) -535.05675733 # No solvated electrons -535.02838881 # VEBE (eV) 0.77195 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.189468 (Ang) 6.450386 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009450 -0.003245 5.953950 5.941255 5.944501 5.944501 0.0885483 0.011950 -0.004039 7.107531 7.091542 7.095581 7.095581 0.1047717 0.015065 -0.004991 8.367148 8.347092 8.352083 8.352083 0.1239675 0.018927 -0.006117 9.711043 9.685999 9.692115 9.692115 0.1466804 0.023696 -0.007423 11.116172 11.085053 11.092476 11.092476 0.1735546 0.029554 -0.008905 12.562647 12.524188 12.533093 12.533093 0.2053525 0.036718 -0.010527 14.036113 13.988868 13.999395 13.999395 0.2429764 0.045433 -0.012216 15.525791 15.468142 15.480358 15.480358 0.2874935 0.055989 -0.013833 17.016826 16.947004 16.960837 16.960837 0.3401670 0.068724 -0.015152 18.477364 18.393488 18.408640 18.408640 0.4024910 0.084038 -0.015833 19.843965 19.744094 19.759927 19.759927 0.4762337 0.102404 -0.015427 21.012528 20.894697 20.910124 20.910124 0.5634874 0.124348 -0.013438 21.842892 21.705106 21.718544 21.718544 0.6667272 0.150381 -0.009473 22.181457 22.021603 22.031076 22.031076 0.7888823 0.180858 -0.003477 21.898989 21.714654 21.718131 21.718131 0.9334181 0.215863 0.004054 20.934065 20.722256 20.718202 20.718202 1.1044352 0.255262 0.012070 19.327631 19.084439 19.072369 19.072369 1.3067854 0.298951 0.019254 17.230771 16.951074 16.931820 16.931820 1.5462093 0.347112 0.024500 14.872099 14.549487 14.524987 14.524987 1.8294995 0.400215 0.027268 12.493177 12.120230 12.092962 12.092962 2.1646930 0.458687 0.027640 10.285864 9.854817 9.827177 9.827177 2.5612993 0.522223 0.026116 8.362570 7.866463 7.840346 7.840346 3.0305702 0.588943 0.023347 6.761819 6.196223 6.172876 6.172876 3.5858190 0.654838 0.019951 5.471146 4.836258 4.816308 4.816308 4.2427983 0.713952 0.016434 4.450513 3.752994 3.736560 3.736560 5.0201466 0.759380 0.013161 3.649432 2.903213 2.890052 2.890052 5.9399176 0.784828 0.010340 3.017742 2.243254 2.232914 2.232914 7.0282051 0.786205 0.008034 2.511786 1.733615 1.725581 1.725581 8.3158848 0.762661 0.006208 2.097331 1.340878 1.334670 1.334670 9.8394875 0.716695 0.004782 1.750020 1.038107 1.033325 1.033325 11.6422385 0.653408 0.003675 1.454063 0.804330 0.800655 0.800655 13.7752822 0.579256 0.002818 1.199973 0.623535 0.620717 0.620717 16.2991337 0.500754 0.002158 0.982157 0.483561 0.481403 0.481403 19.2853954 0.423474 0.001652 0.796944 0.375122 0.373470 0.373470 22.8187875 0.351492 0.001266 0.641307 0.291081 0.289815 0.289815 ============================= 7_C BHLYP results # Total energies # With solvated electron(s) -534.74197557 # No solvated electrons -534.72094279 # VEBE (eV) 0.57233 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 12.822236 (Ang) 6.785232 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008130 -0.002661 5.956451 5.945659 5.948321 5.948321 0.0885483 0.010307 -0.003302 7.110381 7.096772 7.100074 7.100074 0.1047717 0.013025 -0.004066 8.370387 8.353296 8.357362 8.357362 0.1239675 0.016403 -0.004962 9.714790 9.693425 9.698387 9.698387 0.1466804 0.020577 -0.005994 11.120701 11.094130 11.100124 11.100124 0.1735546 0.025704 -0.007149 12.568487 12.535634 12.542783 12.542783 0.2053525 0.031961 -0.008399 14.044147 14.003787 14.012186 14.012186 0.2429764 0.039548 -0.009677 15.537289 15.488064 15.497741 15.497741 0.2874935 0.048699 -0.010869 17.033331 16.973763 16.984632 16.984632 0.3401670 0.059688 -0.011790 18.500309 18.428831 18.440621 18.440621 0.4024910 0.072854 -0.012171 19.873944 19.788919 19.801090 19.801090 0.4762337 0.088624 -0.011660 21.048268 20.947984 20.959644 20.959644 0.5634874 0.107519 -0.009874 21.880261 21.762868 21.772742 21.772742 0.6667272 0.130110 -0.006526 22.213153 22.076517 22.083043 22.083043 0.7888823 0.156916 -0.001615 21.915662 21.757131 21.758746 21.758746 0.9334181 0.188299 0.004425 20.927055 20.743181 20.738756 20.738756 1.1044352 0.224483 0.010726 19.292358 19.078601 19.067875 19.067875 1.3067854 0.265724 0.016244 17.168816 16.919336 16.903092 16.903092 1.5462093 0.312475 0.020129 14.790622 14.498276 14.478147 14.478147 1.8294995 0.365340 0.021996 12.402148 12.058804 12.036808 12.036808 2.1646930 0.424751 0.021964 10.194884 9.792097 9.770133 9.770133 2.5612993 0.490339 0.020478 8.278819 7.808958 7.788480 7.788480 3.0305702 0.560175 0.018088 6.689567 6.147480 6.129392 6.129392 3.5858190 0.630240 0.015302 5.412285 4.797347 4.782045 4.782045 4.2427983 0.694515 0.012509 4.405354 3.723348 3.710839 3.710839 5.0201466 0.745874 0.009973 3.617311 2.881411 2.871437 2.871437 5.9399176 0.777588 0.007825 2.997364 2.227601 2.219776 2.219776 7.0282051 0.784986 0.006089 2.501415 1.722518 1.716429 1.716429 8.3158848 0.766628 0.004721 2.094940 1.333033 1.328312 1.328312 9.8394875 0.724580 0.003653 1.753472 1.032545 1.028892 1.028892 11.6422385 0.663764 0.002821 1.461310 0.800367 0.797546 0.797546 13.7752822 0.590724 0.002173 1.209249 0.620698 0.618525 0.618525 16.2991337 0.512247 0.001671 0.992096 0.481519 0.479848 0.479848 19.2853954 0.434247 0.001284 0.806606 0.373644 0.372360 0.372360 22.8187875 0.361117 0.000987 0.650132 0.290001 0.289015 0.289015 ============================= 17_2000 HF results # Total energies # With solvated electron(s) -1292.38129594 # No solvated electrons -1292.35142270 # VEBE (eV) 0.81289 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.773398 (Ang) 5.171857 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009643 -0.001544 14.423817 14.412630 14.414174 14.414174 0.0885483 0.012296 -0.001844 17.214969 17.200829 17.202673 17.202673 0.1047717 0.015634 -0.002172 20.261657 20.243851 20.246023 20.246023 0.1239675 0.019808 -0.002522 23.511647 23.489317 23.491839 23.491839 0.1466804 0.024987 -0.002887 26.910448 26.882574 26.885461 26.885461 0.1735546 0.031357 -0.003261 30.412450 30.377832 30.381093 30.381093 0.2053525 0.039122 -0.003632 33.986918 33.944164 33.947796 33.947796 0.2429764 0.048507 -0.003983 37.613131 37.560641 37.564624 37.564624 0.2874935 0.059770 -0.004280 41.261055 41.197005 41.201285 41.201285 0.3401670 0.073230 -0.004454 44.858305 44.780621 44.785075 44.785075 0.4024910 0.089310 -0.004379 48.251888 48.158199 48.162578 48.162578 0.4762337 0.108595 -0.003850 51.182316 51.069871 51.073721 51.073721 0.5634874 0.131857 -0.002609 53.291104 53.156638 53.159247 53.159247 0.6667272 0.159986 -0.000430 54.175020 54.014604 54.015034 54.015034 0.7888823 0.193794 0.002712 53.483970 53.292888 53.290176 53.290176 0.9334181 0.233779 0.006503 51.040597 50.813321 50.806818 50.806818 1.1044352 0.280026 0.010319 46.941832 46.672125 46.661806 46.661806 1.3067854 0.332326 0.013461 41.587577 41.268712 41.255251 41.255251 1.5462093 0.390282 0.015457 35.591146 35.216321 35.200864 35.200864 1.8294995 0.453177 0.016190 29.593135 29.156148 29.139958 29.139958 2.1646930 0.519560 0.015836 24.082465 23.578741 23.562905 23.562905 2.5612993 0.586717 0.014705 19.321238 18.749226 18.734521 18.734521 3.0305702 0.650283 0.013113 15.376416 14.739246 14.726133 14.726133 3.5858190 0.704392 0.011321 12.194947 11.501876 11.490555 11.490555 4.2427983 0.742532 0.009526 9.669293 8.936288 8.926762 8.926762 5.0201466 0.758995 0.007861 7.678377 6.927244 6.919382 6.919382 5.9399176 0.750476 0.006395 6.109292 5.365211 5.358816 5.358816 7.0282051 0.717162 0.005146 4.867166 4.155150 4.150004 4.150004 8.3158848 0.662781 0.004104 3.877693 3.219016 3.214912 3.214912 9.8394875 0.593588 0.003246 3.085210 2.494868 2.491622 2.491622 11.6422385 0.516773 0.002549 2.448696 1.934473 1.931923 1.931923 13.7752822 0.438962 0.001991 1.937533 1.500562 1.498571 1.498571 16.2991337 0.365246 0.001549 1.528097 1.164400 1.162850 1.162850 19.2853954 0.298854 0.001203 1.201473 0.903822 0.902619 0.902619 22.8187875 0.241315 0.000934 0.942113 0.701732 0.700798 0.700798 ============================= 17_2000 MP2 results # Total energies # With solvated electron(s) -1295.84961000 # No solvated electrons -1295.81109734 # VEBE (eV) 1.04798 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.989993 (Ang) 4.757297 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011618 -0.002449 14.386619 14.372552 14.375001 14.375001 0.0885483 0.014760 -0.002987 17.165543 17.147796 17.150783 17.150783 0.1047717 0.018702 -0.003609 20.195809 20.173498 20.177107 20.177107 0.1239675 0.023625 -0.004321 23.423830 23.395884 23.400205 23.400205 0.1466804 0.029742 -0.005126 26.793483 26.758615 26.763741 26.763741 0.1735546 0.037304 -0.006025 30.257344 30.214015 30.220040 30.220040 0.2053525 0.046601 -0.007008 33.782938 33.729329 33.736337 33.736337 0.2429764 0.057970 -0.008048 37.348403 37.282385 37.290433 37.290433 0.2874935 0.071810 -0.009076 40.924049 40.843163 40.852239 40.852239 0.3401670 0.088600 -0.009956 44.440613 44.342057 44.352013 44.352013 0.4024910 0.108926 -0.010445 47.752557 47.633186 47.643631 47.643631 0.4762337 0.133506 -0.010164 50.613417 50.469747 50.479911 50.479911 0.5634874 0.163156 -0.008640 52.682896 52.511100 52.519740 52.519740 0.6667272 0.198665 -0.005445 53.577329 53.373219 53.378664 53.378664 0.7888823 0.240518 -0.000452 52.959631 52.718661 52.719113 52.719113 0.9334181 0.288628 0.005912 50.649546 50.366830 50.360918 50.360918 1.1044352 0.342313 0.012663 46.720998 46.391348 46.378685 46.378685 1.3067854 0.400586 0.018594 41.537488 41.155496 41.136902 41.136902 1.5462093 0.462469 0.022776 35.678168 35.238475 35.215699 35.215699 1.8294995 0.526929 0.024853 29.765771 29.263695 29.238842 29.238842 2.1646930 0.592446 0.025000 24.290762 23.723316 23.698316 23.698316 2.5612993 0.656360 0.023672 19.528757 18.896069 18.872397 18.872397 3.0305702 0.714412 0.021383 15.562322 14.869293 14.847910 14.847910 3.5858190 0.760914 0.018595 12.350284 11.607965 11.589370 11.589370 4.2427983 0.789707 0.015684 9.792238 9.018216 9.002532 9.002532 5.0201466 0.795677 0.012922 7.770815 6.988060 6.975137 6.975137 5.9399176 0.776326 0.010466 6.174919 5.409059 5.398593 5.398593 7.0282051 0.732743 0.008374 4.910527 4.186158 4.177783 4.177783 8.3158848 0.669494 0.006640 3.903600 3.240746 3.234106 3.234106 9.8394875 0.593420 0.005228 3.098306 2.510114 2.504886 2.504886 11.6422385 0.511928 0.004093 2.453098 1.945263 1.941170 1.941170 13.7752822 0.431477 0.003191 1.936583 1.508298 1.505107 1.505107 16.2991337 0.356731 0.002482 1.524271 1.170022 1.167540 1.167540 19.2853954 0.290407 0.001928 1.196441 0.907962 0.906034 0.906034 22.8187875 0.233575 0.001498 0.936892 0.704815 0.703317 0.703317 ============================= 17_2000 LDA results # Total energies # With solvated electron(s) -1290.13251971 # No solvated electrons -1290.06811843 # VEBE (eV) 1.75245 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.633646 (Ang) 4.568727 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017872 -0.006112 14.376898 14.352914 14.359026 14.359026 0.0885483 0.022494 -0.007600 17.162388 17.132294 17.139894 17.139894 0.1047717 0.028211 -0.009382 20.203799 20.166206 20.175588 20.175588 0.1239675 0.035254 -0.011489 23.448506 23.401763 23.413252 23.413252 0.1466804 0.043899 -0.013935 26.840792 26.782958 26.796893 26.796893 0.1735546 0.054469 -0.016712 30.332676 30.261495 30.278207 30.278207 0.2053525 0.067340 -0.019766 33.889863 33.802757 33.822523 33.822523 0.2429764 0.082936 -0.022966 37.487421 37.381519 37.404485 37.404485 0.2874935 0.101730 -0.026066 41.092013 40.964217 40.990283 40.990283 0.3401670 0.124221 -0.028652 44.631697 44.478824 44.507476 44.507476 0.4024910 0.150909 -0.030099 47.961513 47.780505 47.810604 47.810604 0.4762337 0.182244 -0.029561 50.840778 50.628973 50.658534 50.658534 0.5634874 0.218530 -0.026070 52.939812 52.695212 52.721282 52.721282 0.6667272 0.259748 -0.018826 53.885974 53.607400 53.626226 53.626226 0.7888823 0.305334 -0.007638 53.345750 53.032778 53.040416 53.040416 0.9334181 0.354075 0.006625 51.128132 50.780682 50.774057 50.774057 1.1044352 0.404388 0.021963 47.282919 46.900494 46.878531 46.878531 1.3067854 0.454885 0.035797 42.147574 41.728486 41.692689 41.692689 1.5462093 0.504719 0.045939 36.287498 35.828718 35.782779 35.782779 1.8294995 0.553519 0.051372 30.329170 29.827023 29.775651 29.775651 2.1646930 0.601072 0.052328 24.778314 24.229570 24.177242 24.177242 2.5612993 0.646695 0.049794 19.927845 19.330944 19.281150 19.281150 3.0305702 0.688422 0.044949 15.873763 15.230290 15.185341 15.185341 3.5858190 0.722619 0.038891 12.583252 11.899524 11.860633 11.860633 4.2427983 0.744373 0.032533 9.960156 9.248316 9.215782 9.215782 5.0201466 0.748630 0.026530 7.888320 7.166220 7.139690 7.139690 5.9399176 0.731818 0.021248 6.255608 5.545038 5.523790 5.523790 7.0282051 0.693343 0.016810 4.965520 4.288986 4.272177 4.272177 8.3158848 0.636153 0.013188 3.941115 3.318149 3.304962 3.304962 9.8394875 0.565987 0.010288 3.124035 2.568335 2.558047 2.558047 11.6422385 0.489723 0.007999 2.470890 1.989166 1.981167 1.981167 13.7752822 0.413683 0.006211 1.949040 1.541568 1.535357 1.535357 16.2991337 0.342578 0.004823 1.533142 1.195387 1.190564 1.190564 19.2853954 0.279220 0.003748 1.202882 0.927410 0.923662 0.923662 22.8187875 0.224776 0.002914 0.941657 0.719795 0.716881 0.716881 ============================= 17_2000 B3LYP results # Total energies # With solvated electron(s) -1299.43565996 # No solvated electrons -1299.38228803 # VEBE (eV) 1.45232 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.168776 (Ang) 4.851905 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017327 -0.005998 14.431130 14.407805 14.413803 14.413803 0.0885483 0.021874 -0.007442 17.225316 17.196000 17.203442 17.203442 0.1047717 0.027511 -0.009161 20.275521 20.238849 20.248010 20.248010 0.1239675 0.034461 -0.011174 23.528892 23.483257 23.494431 23.494431 0.1466804 0.042977 -0.013483 26.929663 26.873203 26.886686 26.886686 0.1735546 0.053337 -0.016059 30.430101 30.360705 30.376764 30.376764 0.2053525 0.065839 -0.018827 33.996482 33.911816 33.930643 33.930643 0.2429764 0.080798 -0.021633 37.604616 37.502185 37.523818 37.523818 0.2874935 0.098530 -0.024215 41.221542 41.098797 41.123012 41.123012 0.3401670 0.119348 -0.026167 44.774348 44.628833 44.655000 44.655000 0.4024910 0.143557 -0.026906 48.114425 47.943962 47.970868 47.970868 0.4762337 0.171452 -0.025680 50.993829 50.796697 50.822377 50.822377 0.5634874 0.203299 -0.021687 53.072830 52.847844 52.869531 52.869531 0.6667272 0.239236 -0.014329 53.969651 53.716086 53.730415 53.730415 0.7888823 0.279120 -0.003624 53.348537 53.065793 53.069417 53.069417 0.9334181 0.322432 0.009453 51.028006 50.715027 50.705574 50.705574 1.1044352 0.368475 0.022977 47.078371 46.732873 46.709896 46.709896 1.3067854 0.416765 0.034649 41.860568 41.478452 41.443803 41.443803 1.5462093 0.467153 0.042677 35.955691 35.531215 35.488538 35.488538 1.8294995 0.519490 0.046383 29.992309 29.519202 29.472819 29.472819 2.1646930 0.573141 0.046189 24.467019 23.940067 23.893878 23.893878 2.5612993 0.626488 0.043118 19.659469 19.076099 19.032981 19.032981 3.0305702 0.676485 0.038296 15.654235 15.016046 14.977750 14.977750 3.5858190 0.718591 0.032693 12.411156 11.725258 11.692565 11.692565 4.2427983 0.747331 0.027054 9.830343 9.110066 9.083012 9.083012 5.0201466 0.757429 0.021876 7.794221 7.058667 7.036792 7.036792 5.9399176 0.745312 0.017407 6.190489 5.462584 5.445177 5.445177 7.0282051 0.710418 0.013705 4.923089 4.226376 4.212671 4.212671 8.3158848 0.655650 0.010714 3.915764 3.270828 3.260114 3.260114 9.8394875 0.586673 0.008336 3.110931 2.532594 2.524258 2.524258 11.6422385 0.510381 0.006468 2.466028 1.962115 1.955647 1.955647 13.7752822 0.433269 0.005012 1.949275 1.521018 1.516006 1.516006 16.2991337 0.360346 0.003885 1.536170 1.179710 1.175825 1.175825 19.2853954 0.294759 0.003014 1.207146 0.915401 0.912387 0.912387 22.8187875 0.237975 0.002341 0.946198 0.710563 0.708223 0.708223 ============================= 17_2000 BHLYP results # Total energies # With solvated electron(s) -1298.66581025 # No solvated electrons -1298.62195492 # VEBE (eV) 1.19336 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.204937 (Ang) 4.871041 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015578 -0.005179 14.437591 14.416834 14.422013 14.422013 0.0885483 0.019710 -0.006410 17.232754 17.206634 17.213044 17.213044 0.1047717 0.024847 -0.007865 20.284096 20.251384 20.259249 20.259249 0.1239675 0.031194 -0.009556 23.538984 23.498234 23.507790 23.507790 0.1466804 0.038975 -0.011477 26.942074 26.891622 26.903099 26.903099 0.1735546 0.048433 -0.013598 30.446317 30.384286 30.397884 30.397884 0.2053525 0.059825 -0.015841 34.018920 33.943254 33.959095 33.959095 0.2429764 0.073406 -0.018069 37.636700 37.545225 37.563294 37.563294 0.2874935 0.089433 -0.020053 41.267400 41.157914 41.177967 41.177967 0.3401670 0.108167 -0.021443 44.837811 44.708201 44.729644 44.729644 0.4024910 0.129888 -0.021750 48.197142 48.045504 48.067254 48.067254 0.4762337 0.154925 -0.020358 51.092655 50.917372 50.937730 50.937730 0.5634874 0.183669 -0.016623 53.177376 52.977084 52.993707 52.993707 0.6667272 0.216515 -0.010100 54.061737 53.835122 53.845222 53.845222 0.7888823 0.253698 -0.000882 53.405415 53.150835 53.151717 53.151717 0.9334181 0.295159 0.010130 51.029738 50.744709 50.734579 50.734579 1.1044352 0.340632 0.021274 47.016377 46.697019 46.675745 46.675745 1.3067854 0.389899 0.030640 41.741869 41.382610 41.351970 41.351970 1.5462093 0.442851 0.036805 35.799683 35.393637 35.356832 35.356832 1.8294995 0.499142 0.039301 29.822571 29.362730 29.323429 29.323429 2.1646930 0.557679 0.038568 24.303646 23.784535 23.745967 23.745967 2.5612993 0.616137 0.035534 19.515319 18.934716 18.899182 18.899182 3.0305702 0.670642 0.031183 15.534909 14.895450 14.864267 14.864267 3.5858190 0.715925 0.026335 12.316826 11.627236 11.600901 11.600901 4.2427983 0.746116 0.021595 9.757910 9.033389 9.011794 9.011794 5.0201466 0.756031 0.017336 7.739190 7.000494 6.983158 6.983158 5.9399176 0.742632 0.013723 6.148364 5.419454 5.405732 5.405732 7.0282051 0.706090 0.010767 4.890204 4.194881 4.184114 4.184114 8.3158848 0.649943 0.008401 3.889542 3.247999 3.239599 3.239599 9.8394875 0.580190 0.006527 3.089714 2.516052 2.509524 2.509524 11.6422385 0.503757 0.005058 2.448758 1.950059 1.945001 1.945001 13.7752822 0.426995 0.003915 1.935224 1.512144 1.508229 1.508229 16.2991337 0.354714 0.003030 1.524784 1.173100 1.170070 1.170070 19.2853954 0.289897 0.002347 1.197973 0.910423 0.908075 0.908075 22.8187875 0.233894 0.001820 0.938852 0.706778 0.704958 0.704958 ============================= 17_6000 HF results # Total energies # With solvated electron(s) -1292.38809790 # No solvated electrons -1292.35470229 # VEBE (eV) 0.90874 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.648053 (Ang) 5.105528 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009795 -0.001652 14.424758 14.413311 14.414963 14.414963 0.0885483 0.012498 -0.001975 17.216190 17.201717 17.203692 17.203692 0.1047717 0.015901 -0.002329 20.263234 20.245004 20.247333 20.247333 0.1239675 0.020153 -0.002707 23.513665 23.490805 23.493512 23.493512 0.1466804 0.025423 -0.003102 26.913001 26.884476 26.887578 26.887578 0.1735546 0.031891 -0.003506 30.415632 30.380235 30.383741 30.383741 0.2053525 0.039751 -0.003906 33.990813 33.947156 33.951062 33.951062 0.2429764 0.049215 -0.004281 37.617801 37.564305 37.568586 37.568586 0.2874935 0.060519 -0.004596 41.266526 41.201411 41.206007 41.206007 0.3401670 0.073963 -0.004775 44.864555 44.785817 44.790592 44.790592 0.4024910 0.089966 -0.004685 48.258841 48.164190 48.168875 48.168875 0.4762337 0.109123 -0.004113 51.189823 51.076587 51.080700 51.080700 0.5634874 0.132255 -0.002785 53.298892 53.163852 53.166637 53.166637 0.6667272 0.160329 -0.000467 54.182577 54.021781 54.022248 54.022248 0.7888823 0.194254 0.002873 53.490412 53.299031 53.296158 53.296158 0.9334181 0.234598 0.006903 51.044724 50.817029 50.810126 50.810126 1.1044352 0.281451 0.010960 46.942700 46.672209 46.661249 46.661249 1.3067854 0.334537 0.014301 41.585481 41.265245 41.250944 41.250944 1.5462093 0.393350 0.016421 35.588005 35.211076 35.194655 35.194655 1.8294995 0.457062 0.017201 29.591463 29.151602 29.134401 29.134401 2.1646930 0.524142 0.016825 24.083880 23.576563 23.559738 23.559738 2.5612993 0.591775 0.015616 19.325855 18.749696 18.734080 18.734080 3.0305702 0.655441 0.013904 15.383181 14.741644 14.727740 14.727740 3.5858190 0.709099 0.011978 12.202264 11.505143 11.493165 11.493165 4.2427983 0.746139 0.010062 9.675618 8.939541 8.929479 8.929479 5.0201466 0.760901 0.008300 7.682613 6.930011 6.921711 6.921711 5.9399176 0.750292 0.006757 6.110937 5.367402 5.360645 5.360645 7.0282051 0.714807 0.005443 4.866232 4.156868 4.151425 4.151425 8.3158848 0.658478 0.004344 3.874512 3.220378 3.216034 3.216034 9.8394875 0.587774 0.003437 3.080277 2.495941 2.492504 2.492504 11.6422385 0.509995 0.002702 2.442593 1.935299 1.932598 1.932598 13.7752822 0.431782 0.002114 1.930865 1.501196 1.499082 1.499082 16.2991337 0.358163 0.001650 1.521417 1.164904 1.163254 1.163254 19.2853954 0.292245 0.001287 1.195208 0.904250 0.902963 0.902963 22.8187875 0.235416 0.001003 0.936526 0.702113 0.701110 0.701110 ============================= 17_6000 MP2 results # Total energies # With solvated electron(s) -1295.85677138 # No solvated electrons -1295.81483928 # VEBE (eV) 1.14103 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.945978 (Ang) 4.734006 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011435 -0.002453 14.387184 14.373296 14.375749 14.375749 0.0885483 0.014544 -0.002989 17.166294 17.148761 17.151750 17.151750 0.1047717 0.018450 -0.003608 20.196802 20.174744 20.178352 20.178352 0.1239675 0.023329 -0.004314 23.425127 23.397484 23.401798 23.401798 0.1466804 0.029390 -0.005111 26.795152 26.760651 26.765762 26.765762 0.1735546 0.036870 -0.006000 30.259447 30.216577 30.222577 30.222577 0.2053525 0.046045 -0.006971 33.785526 33.732510 33.739481 33.739481 0.2429764 0.057229 -0.007998 37.351498 37.286271 37.294269 37.294269 0.2874935 0.070794 -0.009014 40.927634 40.847826 40.856840 40.856840 0.3401670 0.087197 -0.009887 44.444621 44.347537 44.357424 44.357424 0.4024910 0.107016 -0.010371 47.756860 47.639473 47.649844 47.649844 0.4762337 0.130984 -0.010090 50.617806 50.476732 50.486822 50.486822 0.5634874 0.159987 -0.008559 52.687042 52.518496 52.527055 52.527055 0.6667272 0.194917 -0.005338 53.580676 53.380421 53.385759 53.385759 0.7888823 0.236395 -0.000289 52.961298 52.724614 52.724903 52.724903 0.9334181 0.284438 0.006162 50.648417 50.370141 50.363979 50.363979 1.1044352 0.338388 0.013015 46.716325 46.390952 46.377937 46.377937 1.3067854 0.397196 0.019041 41.529868 41.151713 41.132672 41.132672 1.5462093 0.459756 0.023298 35.669828 35.233370 35.210072 35.210072 1.8294995 0.524934 0.025430 29.759411 29.259907 29.234477 29.234477 2.1646930 0.591159 0.025609 24.288009 23.722459 23.696850 23.696850 2.5612993 0.655724 0.024277 19.529675 18.898228 18.873951 18.873951 3.0305702 0.714262 0.021943 15.565853 14.873534 14.851591 14.851591 3.5858190 0.760955 0.019088 12.354912 11.613045 11.593957 11.593957 4.2427983 0.789568 0.016111 9.796570 9.023112 9.007001 9.007001 5.0201466 0.795010 0.013297 7.773939 6.992226 6.978929 6.978929 5.9399176 0.774894 0.010797 6.176482 5.412384 5.401588 5.401588 7.0282051 0.730476 0.008660 4.910579 4.188762 4.180102 4.180102 8.3158848 0.666466 0.006879 3.902375 3.242787 3.235908 3.235908 9.8394875 0.589795 0.005422 3.096077 2.511705 2.506282 2.506282 11.6422385 0.507911 0.004251 2.450146 1.946486 1.942235 1.942235 13.7752822 0.427295 0.003321 1.933208 1.509234 1.505913 1.505913 16.2991337 0.352612 0.002590 1.520775 1.170754 1.168164 1.168164 19.2853954 0.286545 0.002019 1.193083 0.908556 0.906538 0.906538 22.8187875 0.230105 0.001573 0.933847 0.705315 0.703742 0.703742 ============================= 17_6000 LDA results # Total energies # With solvated electron(s) -1290.14228417 # No solvated electrons -1290.07383713 # VEBE (eV) 1.86254 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.339452 (Ang) 4.413046 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017381 -0.005879 14.377167 14.353907 14.359786 14.359786 0.0885483 0.021914 -0.007304 17.162806 17.133588 17.140892 17.140892 0.1047717 0.027532 -0.009008 20.204423 20.167883 20.176891 20.176891 0.1239675 0.034459 -0.011021 23.449401 23.403921 23.414942 23.414942 0.1466804 0.042962 -0.013358 26.842025 26.785705 26.799063 26.799063 0.1735546 0.053345 -0.016013 30.334305 30.264947 30.280960 30.280960 0.2053525 0.065953 -0.018938 33.891918 33.807027 33.825965 33.825965 0.2429764 0.081173 -0.022011 37.489891 37.386707 37.408718 37.408718 0.2874935 0.099439 -0.025001 41.094828 40.970388 40.995389 40.995389 0.3401670 0.121219 -0.027512 44.634720 44.485989 44.513501 44.513501 0.4024910 0.147024 -0.028936 47.964547 47.788587 47.817523 47.817523 0.4762337 0.177375 -0.028436 50.843569 50.637758 50.666194 50.666194 0.5634874 0.212741 -0.025048 52.942035 52.704246 52.729294 52.729294 0.6667272 0.253352 -0.017957 53.887160 53.615851 53.633808 53.633808 0.7888823 0.298903 -0.006961 53.345178 53.039314 53.046275 53.046275 0.9334181 0.348345 0.007071 51.124919 50.783645 50.776574 50.776574 1.1044352 0.400067 0.022137 47.276646 46.898716 46.876579 46.876579 1.3067854 0.452447 0.035678 42.139296 41.722527 41.686849 41.686849 1.5462093 0.504327 0.045564 36.279959 35.821196 35.775632 35.775632 1.8294995 0.555068 0.050833 30.325348 29.821113 29.770280 29.770280 2.1646930 0.604205 0.051724 24.779610 24.227129 24.175405 24.175405 2.5612993 0.650669 0.049200 19.933530 19.332061 19.282861 19.282861 3.0305702 0.691975 0.044417 15.881509 15.233951 15.189534 15.189534 3.5858190 0.724131 0.038468 12.590031 11.904368 11.865900 11.865900 4.2427983 0.742296 0.032257 9.963226 9.253187 9.220930 9.220930 5.0201466 0.741948 0.026411 7.885998 7.170461 7.144050 7.144050 5.9399176 0.720347 0.021263 6.247560 5.548476 5.527213 5.527213 7.0282051 0.677766 0.016915 4.952566 4.291715 4.274800 4.274800 8.3158848 0.617781 0.013339 3.924756 3.320315 3.306975 3.306975 9.8394875 0.546373 0.010453 3.105963 2.570043 2.559590 2.559590 11.6422385 0.470297 0.008159 2.452638 1.990500 1.982341 1.982341 13.7752822 0.395531 0.006357 1.931792 1.542617 1.536260 1.536260 16.2991337 0.326370 0.004951 1.517663 1.196244 1.191293 1.191293 19.2853954 0.265253 0.003858 1.189543 0.928148 0.924290 0.924290 22.8187875 0.213065 0.003007 0.930510 0.720452 0.717445 0.717445 ============================= 17_6000 B3LYP results # Total energies # With solvated electron(s) -1299.44444377 # No solvated electrons -1299.38682043 # VEBE (eV) 1.56801 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.813692 (Ang) 4.664003 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017256 -0.005986 14.431786 14.408544 14.414530 14.414530 0.0885483 0.021810 -0.007423 17.226194 17.196961 17.204384 17.204384 0.1047717 0.027463 -0.009133 20.276689 20.240093 20.249226 20.249226 0.1239675 0.034434 -0.011134 23.530424 23.484856 23.495990 23.495990 0.1466804 0.042972 -0.013425 26.931638 26.875241 26.888666 26.888666 0.1735546 0.053342 -0.015983 30.432593 30.363268 30.379251 30.379251 0.2053525 0.065822 -0.018729 33.999546 33.914995 33.933724 33.933724 0.2429764 0.080697 -0.021513 37.608271 37.506061 37.527574 37.527574 0.2874935 0.098251 -0.024077 41.225764 41.103436 41.127513 41.127513 0.3401670 0.118767 -0.026018 44.779055 44.634270 44.660288 44.660288 0.4024910 0.142548 -0.026749 48.119482 47.950185 47.976934 47.976934 0.4762337 0.169929 -0.025516 50.999048 50.803603 50.829119 50.829119 0.5634874 0.201271 -0.021504 53.077933 52.855158 52.876662 52.876662 0.6667272 0.236876 -0.014098 53.974184 53.723210 53.737308 53.737308 0.7888823 0.276762 -0.003308 53.351733 53.071663 53.074971 53.074971 0.9334181 0.320505 0.009875 51.028838 50.718208 50.708333 50.708333 1.1044352 0.367360 0.023490 47.076139 46.732269 46.708779 46.708779 1.3067854 0.416667 0.035210 41.855895 41.474438 41.439228 41.439228 1.5462093 0.468050 0.043239 35.950803 35.525992 35.482753 35.482753 1.8294995 0.521174 0.046916 29.989756 29.515498 29.468582 29.468582 2.1646930 0.575259 0.046670 24.468043 23.939454 23.892784 23.892784 2.5612993 0.628458 0.043530 19.663494 19.078566 19.035036 19.035036 3.0305702 0.677379 0.038629 15.659342 15.020592 14.981963 14.981963 3.5858190 0.717224 0.032965 12.414866 11.730607 11.697642 11.697642 4.2427983 0.742543 0.027296 9.830414 9.115167 9.087871 9.087871 5.0201466 0.748430 0.022114 7.789271 7.062956 7.040841 7.040841 5.9399176 0.731937 0.017650 6.180248 5.465961 5.448311 5.448311 7.0282051 0.693203 0.013943 4.908257 4.228997 4.215054 4.215054 8.3158848 0.635705 0.010934 3.897648 3.272877 3.261944 3.261944 9.8394875 0.565400 0.008529 3.091064 2.534193 2.525664 2.525664 11.6422385 0.489163 0.006633 2.445875 1.963345 1.956712 1.956712 13.7752822 0.413235 0.005152 1.930047 1.521964 1.516812 1.516812 16.2991337 0.342261 0.004003 1.518719 1.180461 1.176458 1.176458 19.2853954 0.279017 0.003113 1.191937 0.916033 0.912920 0.912920 22.8187875 0.224661 0.002423 0.933357 0.711119 0.708696 0.708696 ============================= 17_6000 BHLYP results # Total energies # With solvated electron(s) -1298.67408752 # No solvated electrons -1298.62625936 # VEBE (eV) 1.30147 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.995060 (Ang) 4.759979 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015587 -0.005268 14.438361 14.417506 14.422774 14.422774 0.0885483 0.019741 -0.006518 17.233769 17.207510 17.214028 17.214028 0.1047717 0.024907 -0.007996 20.285425 20.252522 20.260518 20.260518 0.1239675 0.031290 -0.009713 23.540706 23.499703 23.509416 23.509416 0.1466804 0.039110 -0.011663 26.944273 26.893500 26.905163 26.905163 0.1735546 0.048600 -0.013813 30.449074 30.386661 30.400474 30.400474 0.2053525 0.059995 -0.016087 34.022298 33.946216 33.962303 33.962303 0.2429764 0.073530 -0.018345 37.640736 37.548861 37.567206 37.567206 0.2874935 0.089432 -0.020353 41.272083 41.162298 41.182651 41.182651 0.3401670 0.107932 -0.021760 44.843075 44.713383 44.735143 44.735143 0.4024910 0.129304 -0.022068 48.202861 48.051489 48.073557 48.073557 0.4762337 0.153903 -0.020649 51.098633 50.924081 50.944730 50.944730 0.5634874 0.182199 -0.016844 53.183308 52.984265 53.001109 53.001109 0.6667272 0.214710 -0.010195 54.067105 53.842200 53.852395 53.852395 0.7888823 0.251810 -0.000789 53.409364 53.156765 53.157554 53.157554 0.9334181 0.293537 0.010454 51.031147 50.748064 50.737610 50.737610 1.1044352 0.339608 0.021827 47.014445 46.696664 46.674837 46.674837 1.3067854 0.389683 0.031375 41.737112 41.378804 41.347429 41.347429 1.5462093 0.443478 0.037646 35.794243 35.388411 35.350765 35.350765 1.8294995 0.500508 0.040172 29.819040 29.358704 29.318532 29.318532 2.1646930 0.559589 0.039406 24.303491 23.783308 23.743902 23.743902 2.5612993 0.618259 0.036283 19.518353 18.936377 18.900094 18.900094 3.0305702 0.672413 0.031810 15.539712 14.899109 14.867299 14.867299 3.5858190 0.716578 0.026842 12.321449 11.631713 11.604871 11.604871 4.2427983 0.744831 0.022003 9.760538 9.037709 9.015707 9.015707 5.0201466 0.752165 0.017674 7.738628 7.004137 6.986463 6.986463 5.9399176 0.735902 0.014011 6.144218 5.422327 5.408316 5.408316 7.0282051 0.696670 0.011012 4.882772 4.197115 4.186103 4.186103 8.3158848 0.638407 0.008603 3.879555 3.249752 3.241148 3.241148 9.8394875 0.567361 0.006693 3.078091 2.517423 2.510730 2.510730 11.6422385 0.490512 0.005193 2.436434 1.951116 1.945923 1.945923 13.7752822 0.414113 0.004025 1.923046 1.512959 1.508933 1.508933 16.2991337 0.342787 0.003122 1.513416 1.173751 1.170629 1.170629 19.2853954 0.279293 0.002425 1.187844 0.910975 0.908551 0.908551 22.8187875 0.224770 0.001885 0.930155 0.707269 0.705384 0.705384 ============================= 18_0 HF results # Total energies # With solvated electron(s) -1368.40040402 # No solvated electrons -1368.35519911 # VEBE (eV) 1.23009 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.037865 (Ang) 4.253453 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013898 -0.002471 15.271846 15.255477 15.257948 15.257948 0.0885483 0.017742 -0.002947 18.227021 18.206332 18.209279 18.209279 0.1047717 0.022575 -0.003464 21.452699 21.426660 21.430124 21.430124 0.1239675 0.028598 -0.004008 24.893547 24.860941 24.864949 24.864949 0.1466804 0.036030 -0.004563 28.491844 28.451251 28.455814 28.455814 0.1735546 0.045090 -0.005109 32.199273 32.149074 32.154183 32.154183 0.2053525 0.055997 -0.005617 35.983278 35.921664 35.927281 35.927281 0.2429764 0.068962 -0.006050 39.821932 39.746920 39.752970 39.752970 0.2874935 0.084204 -0.006344 43.683500 43.592952 43.599296 43.599296 0.3401670 0.101987 -0.006395 47.491486 47.383104 47.389499 47.389499 0.4024910 0.122700 -0.006024 51.084188 50.955464 50.961488 50.961488 0.4762337 0.146944 -0.004966 54.187365 54.035455 54.040421 54.040421 0.5634874 0.175603 -0.002896 56.422311 56.243812 56.246708 56.246708 0.6667272 0.209745 0.000443 57.363416 57.154114 57.153671 57.153671 0.7888823 0.250331 0.005045 56.641658 56.396372 56.391327 56.391327 0.9334181 0.297801 0.010467 54.070332 53.782998 53.772531 53.772531 1.1044352 0.351805 0.015865 49.750824 49.414884 49.399019 49.399019 1.3067854 0.411255 0.020301 44.101910 43.710956 43.690655 43.690655 1.5462093 0.474511 0.023118 37.766734 37.315341 37.292223 37.292223 1.8294995 0.539408 0.024152 31.419328 30.904072 30.879920 30.879920 2.1646930 0.603014 0.023646 25.576791 24.997423 24.973777 24.973777 2.5612993 0.661371 0.022025 20.518393 19.879047 19.857022 19.857022 3.0305702 0.709566 0.019724 16.317265 15.627423 15.607699 15.607699 3.5858190 0.742285 0.017114 12.919449 12.194278 12.177164 12.177164 4.2427983 0.754810 0.014478 10.213727 9.473394 9.458917 9.458917 5.0201466 0.744243 0.012003 8.075129 7.342888 7.330886 7.330886 5.9399176 0.710544 0.009790 6.387414 5.686660 5.676870 5.676870 7.0282051 0.656862 0.007881 5.052777 4.403796 4.395915 4.395915 8.3158848 0.588876 0.006278 3.994013 3.411415 3.405137 3.405137 9.8394875 0.513367 0.004964 3.152242 2.643839 2.638875 2.638875 11.6422385 0.436710 0.003905 2.482762 2.049957 2.046052 2.046052 13.7752822 0.363860 0.003064 1.951035 1.590238 1.587174 1.587174 16.2991337 0.298022 0.002400 1.529768 1.234146 1.231746 1.231746 19.2853954 0.240785 0.001878 1.197033 0.958125 0.956248 0.956248 22.8187875 0.192493 0.001467 0.935055 0.744029 0.742561 0.742561 ============================= 18_0 MP2 results # Total energies # With solvated electron(s) -1372.07055600 # No solvated electrons -1372.01469762 # VEBE (eV) 1.51998 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.645445 (Ang) 4.045794 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015301 -0.003300 15.231937 15.213336 15.216636 15.216636 0.0885483 0.019487 -0.004001 18.174040 18.150552 18.154553 18.154553 0.1047717 0.024743 -0.004802 21.382180 21.352635 21.357437 21.357437 0.1239675 0.031295 -0.005705 24.799587 24.762587 24.768292 24.768292 0.1466804 0.039404 -0.006708 28.366808 28.320696 28.327404 28.327404 0.1735546 0.049347 -0.007808 32.033596 31.976441 31.984249 31.984249 0.2053525 0.061428 -0.008989 35.765542 35.695125 35.704114 35.704114 0.2429764 0.075973 -0.010213 39.539495 39.453309 39.463522 39.463522 0.2874935 0.093348 -0.011397 43.324061 43.219316 43.230713 43.230713 0.3401670 0.113991 -0.012371 47.046020 46.919658 46.932029 46.932029 0.4024910 0.138468 -0.012832 50.551521 50.400221 50.413053 50.413053 0.4762337 0.167528 -0.012313 53.580065 53.400224 53.412537 53.412537 0.5634874 0.202103 -0.010221 55.772159 55.559835 55.570056 55.570056 0.6667272 0.243141 -0.006011 56.722883 56.473731 56.479742 56.479742 0.7888823 0.291218 0.000493 56.077008 55.786283 55.785790 55.785790 0.9334181 0.346081 0.008796 53.644826 53.307541 53.298745 53.298745 1.1044352 0.406453 0.017681 49.503429 49.114657 49.096976 49.096976 1.3067854 0.470319 0.025603 44.033072 43.588356 43.562753 43.562753 1.5462093 0.535415 0.031308 37.840731 37.336624 37.305316 37.305316 1.8294995 0.599459 0.034263 31.581639 31.016443 30.982180 30.982180 2.1646930 0.659910 0.034647 25.774841 25.149578 25.114931 25.114931 2.5612993 0.713543 0.033028 20.714485 20.033970 20.000942 20.000942 3.0305702 0.756271 0.030066 16.490936 15.764731 15.734665 15.734665 3.5858190 0.783504 0.026370 13.063394 12.306260 12.279890 12.279890 4.2427983 0.790998 0.022440 10.328332 9.559774 9.537334 9.537334 5.0201466 0.776015 0.018640 8.164263 7.406888 7.388248 7.388248 5.9399176 0.738401 0.015190 6.455903 5.732692 5.717503 5.717503 7.0282051 0.681081 0.012197 5.105146 4.436262 4.424065 4.424065 8.3158848 0.609592 0.009690 4.034013 3.434111 3.424421 3.424421 9.8394875 0.530740 0.007643 3.182818 2.659720 2.652077 2.652077 11.6422385 0.451029 0.006002 2.506189 2.061162 2.055160 2.055160 13.7752822 0.375529 0.004703 1.969065 1.598239 1.593536 1.593536 16.2991337 0.307478 0.003680 1.543731 1.239933 1.236253 1.236253 19.2853954 0.248425 0.002877 1.207912 0.962364 0.959486 0.959486 22.8187875 0.198649 0.002247 0.943571 0.747169 0.744922 0.744922 ============================= 18_0 LDA results # Total energies # With solvated electron(s) -1366.00634673 # No solvated electrons -1365.92227322 # VEBE (eV) 2.28776 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.414968 (Ang) 3.923831 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.020999 -0.006774 15.220686 15.192913 15.199687 15.199687 0.0885483 0.026548 -0.008370 18.169493 18.134575 18.142945 18.142945 0.1047717 0.033438 -0.010261 21.389120 21.345421 21.355682 21.355682 0.1239675 0.041935 -0.012472 24.823800 24.769393 24.781865 24.781865 0.1466804 0.052340 -0.015014 28.414483 28.347129 28.362143 28.362143 0.1735546 0.064978 -0.017873 32.110297 32.027446 32.045319 32.045319 0.2053525 0.080192 -0.020991 35.874856 35.773673 35.794664 35.794664 0.2429764 0.098341 -0.024236 39.681700 39.559123 39.583359 39.583359 0.2874935 0.119798 -0.027353 43.495494 43.348343 43.375696 43.375696 0.3401670 0.144961 -0.029911 47.240100 47.065228 47.095139 47.095139 0.4024910 0.174276 -0.031237 50.762210 50.556697 50.587934 50.587934 0.4762337 0.208239 -0.030409 53.807419 53.568771 53.599180 53.599180 0.5634874 0.247360 -0.026354 56.027567 55.753853 55.780207 55.780207 0.6667272 0.291951 -0.018159 57.029718 56.719608 56.737767 56.737767 0.7888823 0.341755 -0.005584 56.463030 56.115691 56.121275 56.121275 0.9334181 0.395597 0.010434 54.127211 53.742048 53.731614 53.731614 1.1044352 0.451433 0.027659 50.074356 49.650582 49.622923 49.622923 1.3067854 0.506907 0.043170 44.656970 44.193233 44.150063 44.150063 1.5462093 0.560018 0.054465 38.466757 37.961204 37.906739 37.906739 1.8294995 0.609471 0.060401 32.162395 31.613325 31.552924 31.552924 2.1646930 0.654516 0.061299 26.279177 25.685960 25.624661 25.624661 2.5612993 0.694241 0.058343 21.129973 20.494075 20.435732 20.435732 3.0305702 0.726727 0.052886 16.819537 16.145696 16.092810 16.092810 3.5858190 0.748695 0.046133 13.315463 12.612901 12.566768 12.566768 4.2427983 0.755985 0.039047 10.517774 9.800836 9.761789 9.761789 5.0201466 0.744793 0.032301 8.305274 7.592783 7.560482 7.560482 5.9399176 0.713215 0.026272 6.560938 5.873995 5.847723 5.847723 7.0282051 0.662399 0.021103 5.183946 4.542650 4.521547 4.521547 8.3158848 0.596625 0.016796 4.093639 3.513810 3.497014 3.497014 9.8394875 0.522165 0.013287 3.228284 2.719406 2.706119 2.706119 11.6422385 0.445548 0.010477 2.541130 2.106059 2.095582 2.095582 13.7752822 0.372131 0.008249 1.996163 1.632282 1.624033 1.624033 16.2991337 0.305454 0.006492 1.564944 1.265982 1.259490 1.259490 19.2853954 0.247298 0.005105 1.224643 0.982451 0.977346 0.977346 22.8187875 0.198091 0.004009 0.956823 0.762741 0.758732 0.758732 ============================= 18_0 B3LYP results # Total energies # With solvated electron(s) -1375.86385613 # No solvated electrons -1375.79309094 # VEBE (eV) 1.92562 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.898230 (Ang) 4.179562 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.021108 -0.007161 15.278896 15.250627 15.257788 15.257788 0.0885483 0.026730 -0.008848 18.237113 18.201535 18.210383 18.210383 0.1047717 0.033717 -0.010840 21.466304 21.421747 21.432587 21.432587 0.1239675 0.042330 -0.013153 24.910467 24.854984 24.868137 24.868137 0.1466804 0.052852 -0.015782 28.510509 28.441875 28.457657 28.457657 0.1735546 0.065570 -0.018690 32.215835 32.131575 32.150265 32.150265 0.2053525 0.080760 -0.021785 35.990679 35.888134 35.909919 35.909919 0.2429764 0.098673 -0.024891 39.809371 39.685807 39.710698 39.710698 0.2874935 0.119533 -0.027707 43.636986 43.489746 43.517453 43.517453 0.3401670 0.143544 -0.029769 47.396354 47.223041 47.252810 47.252810 0.4024910 0.170929 -0.030407 50.930276 50.728940 50.759347 50.759347 0.4762337 0.201983 -0.028756 53.976603 53.745864 53.774620 53.774620 0.5634874 0.237103 -0.023881 56.176425 55.915441 55.939322 55.939322 0.6667272 0.276676 -0.015084 57.126972 56.835212 56.850296 56.850296 0.7888823 0.320804 -0.002370 56.474831 56.151657 56.154027 56.154027 0.9334181 0.369011 0.013143 54.029646 53.673778 53.660635 53.660635 1.1044352 0.420234 0.029208 49.865277 49.474251 49.445043 49.445043 1.3067854 0.473171 0.043093 44.359381 43.929303 43.886210 43.886210 1.5462093 0.526638 0.052630 38.120662 37.646654 37.594024 37.594024 1.8294995 0.579547 0.056995 31.810205 31.287653 31.230658 31.230658 2.1646930 0.630586 0.056715 25.953579 25.379708 25.322993 25.322993 2.5612993 0.677735 0.053048 20.849395 20.224708 20.171660 20.171660 3.0305702 0.717882 0.047338 16.590097 15.919553 15.872215 15.872215 3.5858190 0.746837 0.040711 13.135409 12.429283 12.388572 12.388572 4.2427983 0.759942 0.034014 10.381405 9.655477 9.621463 9.621463 5.0201466 0.753241 0.027797 8.205418 7.479974 7.452177 7.452177 5.9399176 0.724890 0.022348 6.490293 5.787751 5.765403 5.765403 7.0282051 0.676158 0.017754 5.135770 4.477366 4.459613 4.459613 8.3158848 0.611430 0.013986 4.062082 3.464638 3.450652 3.450652 9.8394875 0.537080 0.010962 3.208507 2.682389 2.671426 2.671426 11.6422385 0.459782 0.008573 2.529317 2.078108 2.069535 2.069535 13.7752822 0.385099 0.006703 1.989463 1.611068 1.604365 1.604365 16.2991337 0.316814 0.005244 1.561357 1.249787 1.244543 1.244543 19.2853954 0.256937 0.004104 1.222856 0.970022 0.965918 0.965918 22.8187875 0.206070 0.003211 0.956023 0.753164 0.749953 0.749953 ============================= 18_0 BHLYP results # Total energies # With solvated electron(s) -1375.04990261 # No solvated electrons -1374.98857268 # VEBE (eV) 1.66887 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.828234 (Ang) 4.142521 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.019916 -0.006584 15.286334 15.259834 15.266418 15.266418 0.0885483 0.025264 -0.008117 18.245736 18.212355 18.220472 18.220472 0.1047717 0.031921 -0.009917 21.476313 21.434475 21.444392 21.444392 0.1239675 0.040137 -0.011990 24.922303 24.870176 24.882166 24.882166 0.1466804 0.050176 -0.014323 28.525071 28.460572 28.474895 28.474895 0.1735546 0.062293 -0.016871 32.234751 32.155587 32.172458 32.172458 0.2053525 0.076727 -0.019533 36.016572 35.920312 35.939845 35.939845 0.2429764 0.093677 -0.022135 39.845948 39.730136 39.752271 39.752271 0.2874935 0.113307 -0.024392 43.688711 43.551012 43.575404 43.575404 0.3401670 0.135758 -0.025880 47.467395 47.305757 47.331637 47.331637 0.4024910 0.161213 -0.026006 51.022510 50.835291 50.861297 50.861297 0.4762337 0.189972 -0.024028 54.086846 53.872846 53.896874 53.896874 0.5634874 0.222519 -0.019178 56.293817 56.052120 56.071298 56.071298 0.6667272 0.259446 -0.010937 57.232329 56.961946 56.972883 56.972883 0.7888823 0.301202 0.000572 56.543966 56.243336 56.242764 56.242764 0.9334181 0.347763 0.014250 54.041091 53.707578 53.693328 53.693328 1.1044352 0.398523 0.028070 49.809380 49.438927 49.410857 49.410857 1.3067854 0.452500 0.039680 44.243038 43.830218 43.790538 43.790538 1.5462093 0.508543 0.047295 37.964087 37.502839 37.455544 37.455544 1.8294995 0.565229 0.050334 31.638201 31.123306 31.072972 31.072972 2.1646930 0.620523 0.049370 25.787187 25.216034 25.166664 25.166664 2.5612993 0.671437 0.045580 20.701783 20.075926 20.030346 20.030346 3.0305702 0.713957 0.040182 16.466624 15.792849 15.752667 15.752667 3.5858190 0.743382 0.034170 13.035809 12.326597 12.292427 12.292427 4.2427983 0.755101 0.028261 10.302305 9.575465 9.547204 9.547204 5.0201466 0.745739 0.022893 8.142392 7.419546 7.396653 7.396653 5.9399176 0.714345 0.018269 6.439248 5.743173 5.724903 5.724903 7.0282051 0.663061 0.014426 5.093631 4.444995 4.430570 4.430570 8.3158848 0.596834 0.011309 4.026846 3.441321 3.430012 3.430012 9.8394875 0.522171 0.008827 3.178940 2.665596 2.656769 2.656769 11.6422385 0.445551 0.006877 2.504597 2.065924 2.059046 2.059046 13.7752822 0.372194 0.005359 1.968947 1.602111 1.596753 1.596753 16.2991337 0.305553 0.004179 1.544477 1.243103 1.238924 1.238924 19.2853954 0.247388 0.003261 1.209093 0.964966 0.961705 0.961705 22.8187875 0.198146 0.002546 0.944899 0.749299 0.746754 0.746754 ============================= 18_15000 HF results # Total energies # With solvated electron(s) -1368.41213774 # No solvated electrons -1368.36722238 # VEBE (eV) 1.22221 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.240427 (Ang) 4.889821 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010665 -0.001695 15.273365 15.261005 15.262700 15.262700 0.0885483 0.013579 -0.002016 18.228959 18.213364 18.215380 18.215380 0.1047717 0.017237 -0.002364 21.455173 21.435572 21.437936 21.437936 0.1239675 0.021804 -0.002733 24.896711 24.872174 24.874907 24.874907 0.1466804 0.027462 -0.003119 28.495888 28.465307 28.468426 28.468426 0.1735546 0.034419 -0.003515 32.204427 32.166493 32.170008 32.170008 0.2053525 0.042896 -0.003917 35.989796 35.942983 35.946900 35.946900 0.2429764 0.053143 -0.004314 39.830061 39.772604 39.776918 39.776918 0.2874935 0.065442 -0.004674 43.693409 43.623293 43.627967 43.627967 0.3401670 0.080135 -0.004923 47.503143 47.418085 47.423008 47.423008 0.4024910 0.097670 -0.004907 51.097154 50.994577 50.999484 50.999484 0.4762337 0.118645 -0.004367 54.200469 54.077457 54.081824 54.081824 0.5634874 0.143817 -0.002955 56.433141 56.286369 56.289324 56.289324 0.6667272 0.173991 -0.000366 57.367691 57.193334 57.193700 57.193700 0.7888823 0.209780 0.003447 56.632889 56.426556 56.423109 56.423109 0.9334181 0.251357 0.008073 54.040818 53.797534 53.789461 53.789461 1.1044352 0.298480 0.012705 49.695005 49.409230 49.396525 49.396525 1.3067854 0.350779 0.016475 44.020700 43.686396 43.669921 43.669921 1.5462093 0.407955 0.018831 37.668678 37.279554 37.260723 37.260723 1.8294995 0.469534 0.019663 31.316764 30.866893 30.847230 30.847230 2.1646930 0.534266 0.019185 25.480811 24.965730 24.946545 24.946545 2.5612993 0.599401 0.017759 20.436752 19.855110 19.837351 19.837351 3.0305702 0.660222 0.015763 16.254948 15.610489 15.594726 15.594726 3.5858190 0.710300 0.013530 12.879418 12.182648 12.169118 12.169118 4.2427983 0.742667 0.011319 10.196799 9.465451 9.454132 9.454132 5.0201466 0.751635 0.009297 8.079676 7.337338 7.328041 7.328041 5.9399176 0.734610 0.007544 6.409678 5.682612 5.675068 5.675068 7.0282051 0.693052 0.006067 5.087753 4.400768 4.394701 4.394701 8.3158848 0.632097 0.004842 4.036423 3.409168 3.404326 3.404326 9.8394875 0.559015 0.003835 3.197337 2.642158 2.638323 2.638323 11.6422385 0.481289 0.003018 2.526866 2.048595 2.045577 2.045577 13.7752822 0.405128 0.002362 1.991756 1.588989 1.586628 1.586628 16.2991337 0.334790 0.001841 1.565864 1.232915 1.231074 1.231074 19.2853954 0.272615 0.001431 1.228096 0.956913 0.955482 0.955482 22.8187875 0.219425 0.001112 0.961195 0.742881 0.741770 0.741770 ============================= 18_15000 MP2 results # Total energies # With solvated electron(s) -1372.08514101 # No solvated electrons -1372.03000606 # VEBE (eV) 1.50030 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.446683 (Ang) 4.469790 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012700 -0.002629 15.233839 15.218510 15.221139 15.221139 0.0885483 0.016106 -0.003197 18.176435 18.157132 18.160329 18.160329 0.1047717 0.020370 -0.003850 21.385194 21.360974 21.364824 21.364824 0.1239675 0.025686 -0.004596 24.803384 24.773102 24.777698 24.777698 0.1466804 0.032286 -0.005439 28.371592 28.333867 28.339306 28.339306 0.1735546 0.040443 -0.006384 32.039618 31.992791 31.999175 31.999175 0.2053525 0.050472 -0.007430 35.773090 35.715188 35.722618 35.722618 0.2429764 0.062749 -0.008553 39.548869 39.477567 39.486120 39.486120 0.2874935 0.077708 -0.009689 43.335508 43.248111 43.257800 43.257800 0.3401670 0.095864 -0.010688 47.059615 46.953063 46.963751 46.963751 0.4024910 0.117829 -0.011270 50.566959 50.437860 50.449130 50.449130 0.4762337 0.144317 -0.010984 53.596317 53.441016 53.452000 53.452000 0.5634874 0.176092 -0.009243 55.786944 55.601609 55.610852 55.610852 0.6667272 0.213787 -0.005515 56.732010 56.512708 56.518223 56.518223 0.7888823 0.257596 0.000346 56.074020 55.816770 55.816424 55.816424 0.9334181 0.307014 0.007792 53.622033 53.322811 53.315019 53.315019 1.1044352 0.360976 0.015600 49.455371 49.109995 49.094395 49.094395 1.3067854 0.418363 0.022346 43.960955 43.564938 43.542592 43.542592 1.5462093 0.478379 0.027005 37.753485 37.302111 37.275106 37.275106 1.8294995 0.540348 0.029233 31.491764 30.980649 30.951416 30.951416 2.1646930 0.603002 0.029252 25.693040 25.119290 25.090038 25.090038 2.5612993 0.663620 0.027579 20.647368 20.011327 19.983748 19.983748 3.0305702 0.717506 0.024804 16.441578 15.748876 15.724072 15.724072 3.5858190 0.758368 0.021474 13.032346 12.295452 12.273978 12.273978 4.2427983 0.779709 0.018046 10.314081 9.552418 9.534372 9.534372 5.0201466 0.776747 0.014838 8.163650 7.401741 7.386903 7.386903 5.9399176 0.748079 0.012020 6.464975 5.728916 5.716897 5.716897 7.0282051 0.696319 0.009635 5.120100 4.433416 4.423781 4.423781 8.3158848 0.627409 0.007663 4.051733 3.431987 3.424325 3.424325 9.8394875 0.548919 0.006054 3.200999 2.658133 2.652080 2.652080 11.6422385 0.468177 0.004757 2.523304 2.059884 2.055127 2.055127 13.7752822 0.390938 0.003723 1.984290 1.597075 1.593352 1.593352 16.2991337 0.320901 0.002906 1.556785 1.238789 1.235884 1.235884 19.2853954 0.259875 0.002264 1.218850 0.961238 0.958975 0.958975 22.8187875 0.208259 0.001762 0.952599 0.746102 0.744340 0.744340 ============================= 18_15000 LDA results # Total energies # With solvated electron(s) -1366.02867733 # No solvated electrons -1365.94742017 # VEBE (eV) 2.21112 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.997907 (Ang) 4.232308 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017931 -0.005782 15.222355 15.198642 15.204424 15.204424 0.0885483 0.022587 -0.007165 18.171665 18.141913 18.149078 18.149078 0.1047717 0.028352 -0.008813 21.391952 21.354787 21.363600 21.363600 0.1239675 0.035459 -0.010757 24.827498 24.781282 24.792039 24.792039 0.1466804 0.044187 -0.013011 28.419308 28.362110 28.375121 28.375121 0.1735546 0.054856 -0.015578 32.116571 32.046137 32.061715 32.061715 0.2053525 0.067839 -0.018415 35.882956 35.796702 35.815117 35.815117 0.2429764 0.083555 -0.021417 39.692027 39.587055 39.608472 39.608472 0.2874935 0.102467 -0.024365 43.508407 43.381575 43.405940 43.405940 0.3401670 0.125074 -0.026869 47.255792 47.103849 47.130718 47.130718 0.4024910 0.151891 -0.028304 50.780478 50.600283 50.628587 50.628587 0.4762337 0.183398 -0.027791 53.827285 53.616096 53.643887 53.643887 0.5634874 0.219961 -0.024284 56.046669 55.802424 55.826708 55.826708 0.6667272 0.261606 -0.016893 57.043502 56.765003 56.781896 56.781896 0.7888823 0.307738 -0.005411 56.464240 56.151091 56.156502 56.156502 0.9334181 0.356995 0.009184 54.106982 53.759171 53.749987 53.749987 1.1044352 0.407609 0.024706 50.026241 49.643338 49.618632 49.618632 1.3067854 0.458133 0.038476 44.582235 44.162578 44.124102 44.124102 1.5462093 0.507899 0.048374 38.375666 37.916141 37.867767 37.867767 1.8294995 0.556832 0.053521 32.069184 31.565873 31.512352 31.512352 2.1646930 0.604792 0.054228 26.195433 25.644869 25.590641 25.590641 2.5612993 0.650574 0.051485 21.061653 20.462564 20.411079 20.411079 3.0305702 0.691051 0.046466 16.767730 16.123145 16.076679 16.076679 3.5858190 0.721277 0.040271 13.278328 12.597322 12.557051 12.557051 4.2427983 0.735699 0.033823 10.492098 9.790222 9.756399 9.756399 5.0201466 0.729904 0.027775 8.287623 7.585494 7.557719 7.557719 5.9399176 0.702182 0.022477 6.548586 5.868881 5.846404 5.846404 7.0282051 0.654238 0.018026 5.175267 4.539054 4.521029 4.521029 8.3158848 0.590793 0.014370 4.087782 3.511360 3.496990 3.496990 9.8394875 0.518267 0.011405 3.224615 2.717753 2.706348 2.706348 11.6422385 0.443178 0.009018 2.538984 2.104824 2.095806 2.095806 13.7752822 0.370875 0.007111 1.994931 1.631166 1.624055 1.624055 16.2991337 0.304950 0.005594 1.564197 1.264842 1.259248 1.259248 19.2853954 0.247262 0.004392 1.224149 0.981279 0.976887 0.976887 22.8187875 0.198321 0.003441 0.956472 0.761592 0.758151 0.758151 ============================= 18_15000 B3LYP results # Total energies # With solvated electron(s) -1375.88331461 # No solvated electrons -1375.81263517 # VEBE (eV) 1.92329 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.381851 (Ang) 4.435483 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017922 -0.005875 15.280132 15.256335 15.262210 15.262210 0.0885483 0.022627 -0.007268 18.238701 18.208806 18.216074 18.216074 0.1047717 0.028463 -0.008918 21.468354 21.430973 21.439891 21.439891 0.1239675 0.035660 -0.010844 24.913129 24.866625 24.877469 24.877469 0.1466804 0.044480 -0.013050 28.513985 28.456455 28.469505 28.469505 0.1735546 0.055212 -0.015515 32.220385 32.149658 32.165173 32.165173 0.2053525 0.068166 -0.018174 35.996624 35.910284 35.928458 35.928458 0.2429764 0.083669 -0.020891 39.817083 39.712523 39.733414 39.733414 0.2874935 0.102049 -0.023423 43.646838 43.521366 43.544789 43.544789 0.3401670 0.123636 -0.025375 47.408626 47.259615 47.284990 47.284990 0.4024910 0.148755 -0.026150 50.944965 50.770060 50.796210 50.796210 0.4762337 0.177726 -0.024946 53.993090 53.790418 53.815364 53.815364 0.5634874 0.210829 -0.020864 56.192897 55.961204 55.982068 55.982068 0.6667272 0.248170 -0.013213 57.139617 56.878234 56.891447 56.891447 0.7888823 0.289460 -0.001983 56.477228 56.185785 56.187768 56.187768 0.9334181 0.333911 0.011730 54.013602 53.691421 53.679691 53.679691 1.1044352 0.380533 0.025793 49.824437 49.469697 49.443904 49.443904 1.3067854 0.428717 0.037756 44.294209 43.903248 43.865492 43.865492 1.5462093 0.478448 0.045826 38.039861 37.607239 37.561413 37.561413 1.8294995 0.529856 0.049417 31.726305 31.245866 31.196449 31.196449 2.1646930 0.582440 0.049023 25.876962 25.343545 25.294522 25.294522 2.5612993 0.634241 0.045696 20.785642 20.197097 20.151401 20.151401 3.0305702 0.681309 0.040586 16.540672 15.899949 15.859363 15.859363 3.5858190 0.718004 0.034692 13.099228 12.415916 12.381224 12.381224 4.2427983 0.738249 0.028790 10.355981 9.646521 9.617732 9.617732 5.0201466 0.737266 0.023391 8.187773 7.473898 7.450507 7.450507 5.9399176 0.713119 0.018743 6.477850 5.783474 5.764731 5.764731 7.0282051 0.667446 0.014886 5.126861 4.474302 4.459415 4.459415 8.3158848 0.605037 0.011754 4.055773 3.462490 3.450735 3.450735 9.8394875 0.532499 0.009241 3.204140 2.680882 2.671641 2.671641 11.6422385 0.456602 0.007241 2.526283 2.076921 2.069680 2.069680 13.7752822 0.382972 0.005661 1.987251 1.609940 1.604279 1.604279 16.2991337 0.315459 0.004420 1.559640 1.248601 1.244181 1.244181 19.2853954 0.256129 0.003447 1.221471 0.968789 0.965342 0.965342 22.8187875 0.205637 0.002687 0.954901 0.751951 0.749264 0.749264 ============================= 18_15000 BHLYP results # Total energies # With solvated electron(s) -1375.06770368 # No solvated electrons -1375.00675404 # VEBE (eV) 1.65852 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.513263 (Ang) 4.505023 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016486 -0.005244 15.287484 15.265754 15.270998 15.270998 0.0885483 0.020845 -0.006473 18.247205 18.219887 18.226360 18.226360 0.1047717 0.026263 -0.007920 21.478203 21.444020 21.451940 21.451940 0.1239675 0.032954 -0.009597 24.924753 24.882202 24.891799 24.891799 0.1466804 0.041157 -0.011500 28.528267 28.475610 28.487110 28.487110 0.1735546 0.051133 -0.013602 32.238939 32.174204 32.187806 32.187806 0.2053525 0.063158 -0.015835 36.022059 35.943066 35.958901 35.958901 0.2429764 0.077512 -0.018072 39.853088 39.757504 39.775576 39.775576 0.2874935 0.094476 -0.020089 43.697854 43.583289 43.603378 43.603378 0.3401670 0.114334 -0.021537 47.478787 47.342916 47.364453 47.364453 0.4024910 0.137384 -0.021900 51.036094 50.876810 50.898710 50.898710 0.4762337 0.163960 -0.020500 54.101918 53.917458 53.937958 53.937958 0.5634874 0.194422 -0.016597 56.308456 56.097437 56.114034 56.114034 0.6667272 0.229058 -0.009653 57.242636 57.003925 57.013578 57.013578 0.7888823 0.267879 0.000257 56.543538 56.275916 56.275659 56.275659 0.9334181 0.310491 0.012110 54.021919 53.723538 53.711428 53.711428 1.1044352 0.356314 0.024028 49.765368 49.433082 49.409054 49.409054 1.3067854 0.405022 0.033912 44.174738 43.803628 43.769716 43.769716 1.5462093 0.456683 0.040294 37.880020 37.463631 37.423337 37.423337 1.8294995 0.511270 0.042760 31.550675 31.082165 31.039405 31.039405 2.1646930 0.567892 0.041826 25.706689 25.180623 25.138797 25.138797 2.5612993 0.624029 0.038472 20.634516 20.048959 20.010487 20.010487 3.0305702 0.675154 0.033736 16.415111 15.773693 15.739957 15.739957 3.5858190 0.715153 0.028495 13.000140 12.313482 12.284987 12.284987 4.2427983 0.737655 0.023392 10.280872 9.566609 9.543217 9.543217 5.0201466 0.737815 0.018825 8.132464 7.413474 7.394649 7.394649 5.9399176 0.713868 0.014960 6.437751 5.738844 5.723883 5.723883 7.0282051 0.667786 0.011799 5.097827 4.441840 4.430041 4.430041 8.3158848 0.604740 0.009260 4.034531 3.439051 3.429791 3.429791 9.8394875 0.531634 0.007239 3.188348 2.663953 2.656714 2.656714 11.6422385 0.455384 0.005643 2.514354 2.064614 2.058970 2.058970 13.7752822 0.381631 0.004391 1.978133 1.600893 1.596502 1.596502 16.2991337 0.314165 0.003413 1.552619 1.241867 1.238454 1.238454 19.2853954 0.254981 0.002652 1.216046 0.963717 0.961065 0.961065 22.8187875 0.204669 0.002060 0.950703 0.748094 0.746034 0.746034 ============================= 18_8000 HF results # Total energies # With solvated electron(s) -1368.41420529 # No solvated electrons -1368.39534118 # VEBE (eV) 0.51332 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.420604 (Ang) 6.043521 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007238 -0.001013 15.267466 15.259215 15.260228 15.260228 0.0885483 0.009237 -0.001204 18.221501 18.211060 18.212264 18.212264 0.1047717 0.011759 -0.001411 21.445763 21.432593 21.434004 21.434004 0.1239675 0.014922 -0.001627 24.884855 24.868306 24.869933 24.869933 0.1466804 0.018862 -0.001850 28.480972 28.460260 28.462110 28.462110 0.1735546 0.023735 -0.002075 32.185692 32.159882 32.161957 32.161957 0.2053525 0.029715 -0.002297 35.966325 35.934313 35.936610 35.936610 0.2429764 0.037002 -0.002506 39.800781 39.761273 39.763779 39.763779 0.2874935 0.045832 -0.002686 43.657138 43.608620 43.611306 43.611306 0.3401670 0.056499 -0.002793 47.458696 47.399404 47.402197 47.402197 0.4024910 0.069394 -0.002744 51.043535 50.971397 50.974141 50.974141 0.4762337 0.085042 -0.002402 54.137161 54.049717 54.052119 54.052119 0.5634874 0.104130 -0.001586 56.360467 56.254751 56.256337 56.256337 0.6667272 0.127464 -0.000139 57.287178 57.159575 57.159714 57.159714 0.7888823 0.155850 0.001969 56.547513 56.393632 56.391663 56.391663 0.9334181 0.189937 0.004543 53.954897 53.769503 53.764960 53.764960 1.1044352 0.230167 0.007177 49.613345 49.390355 49.383178 49.383178 1.3067854 0.276842 0.009415 43.946858 43.679431 43.670016 43.670016 1.5462093 0.330156 0.010919 37.603315 37.284078 37.273159 37.273159 1.8294995 0.390044 0.011570 31.257731 30.879257 30.867687 30.867687 2.1646930 0.455830 0.011441 25.425304 24.980915 24.969474 24.969474 2.5612993 0.525729 0.010713 20.384017 19.869001 19.858288 19.858288 3.0305702 0.596360 0.009607 16.207769 15.621016 15.611409 15.611409 3.5858190 0.662562 0.008323 12.843793 12.189554 12.181231 12.181231 4.2427983 0.717824 0.007024 10.180274 9.469474 9.462450 9.462450 5.0201466 0.755390 0.005813 8.089063 7.339486 7.333673 7.333673 5.9399176 0.769805 0.004740 6.448795 5.683730 5.678990 5.678990 7.0282051 0.758386 0.003817 5.155946 4.401377 4.397560 4.397560 8.3158848 0.722009 0.003042 4.128481 3.409514 3.406472 3.406472 9.8394875 0.664916 0.002401 3.304857 2.642342 2.639941 2.639941 11.6422385 0.593633 0.001882 2.640422 2.048671 2.046789 2.046789 13.7752822 0.515436 0.001467 2.102968 1.588999 1.587531 1.587531 16.2991337 0.436903 0.001140 1.668655 1.232892 1.231752 1.231752 19.2853954 0.362983 0.000885 1.318982 0.956883 0.955998 0.955998 22.8187875 0.296721 0.000686 1.038891 0.742855 0.742170 0.742170 ============================= 18_8000 MP2 results # Total energies # With solvated electron(s) -1372.07776747 # No solvated electrons -1372.05223554 # VEBE (eV) 0.69476 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.153154 (Ang) 5.372815 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009277 -0.001806 15.228065 15.216982 15.218788 15.218788 0.0885483 0.011795 -0.002202 18.169173 18.155176 18.157378 18.157378 0.1047717 0.014960 -0.002659 21.376075 21.358456 21.361115 21.361115 0.1239675 0.018924 -0.003184 24.791942 24.769834 24.773018 24.773018 0.1466804 0.023868 -0.003776 28.357232 28.329588 28.333364 28.333364 0.1735546 0.030010 -0.004438 32.021585 31.987137 31.991575 31.991575 0.2053525 0.037605 -0.005165 35.750442 35.707672 35.712837 35.712837 0.2429764 0.046958 -0.005935 39.520459 39.467566 39.473501 39.473501 0.2874935 0.058437 -0.006702 43.300018 43.234879 43.241581 43.241581 0.3401670 0.072491 -0.007365 47.015654 46.935798 46.943163 46.943163 0.4024910 0.089673 -0.007744 50.513272 50.415855 50.423599 50.423599 0.4762337 0.110659 -0.007563 53.532123 53.413901 53.421464 53.421464 0.5634874 0.136234 -0.006468 55.712392 55.569690 55.576158 55.576158 0.6667272 0.167198 -0.004139 56.648687 56.477350 56.481489 56.481489 0.7888823 0.204173 -0.000471 55.985364 55.780720 55.781191 55.781191 0.9334181 0.247409 0.004245 53.533369 53.290205 53.285960 53.285960 1.1044352 0.296761 0.009314 49.373047 49.085600 49.076286 49.076286 1.3067854 0.351891 0.013870 43.890352 43.552331 43.538461 43.538461 1.5462093 0.412405 0.017204 37.696857 37.301656 37.284452 37.284452 1.8294995 0.477750 0.018996 31.447817 30.989063 30.970067 30.970067 2.1646930 0.546805 0.019299 25.658906 25.131400 25.112101 25.112101 2.5612993 0.617318 0.018405 20.621535 20.022622 20.004217 20.004217 3.0305702 0.685371 0.016691 16.425685 15.757005 15.740314 15.740314 3.5858190 0.745317 0.014538 13.030919 12.300140 12.285602 12.285602 4.2427983 0.790446 0.012264 10.332705 9.554523 9.542259 9.542259 5.0201466 0.814337 0.010097 8.206614 7.402374 7.392277 7.392277 5.9399176 0.812552 0.008164 6.533320 5.728931 5.720767 5.720767 7.0282051 0.784023 0.006513 5.210785 4.433275 4.426762 4.426762 8.3158848 0.731516 0.005144 4.158222 3.431851 3.426707 3.426707 9.8394875 0.660948 0.004034 3.314940 2.658026 2.653992 2.653992 11.6422385 0.579863 0.003148 2.636515 2.059800 2.056652 2.056652 13.7752822 0.495732 0.002450 2.090294 1.597012 1.594563 1.594563 16.2991337 0.414641 0.001903 1.651487 1.238749 1.236846 1.236846 19.2853954 0.340686 0.001478 1.300430 0.961221 0.959744 0.959744 22.8187875 0.276002 0.001146 1.020960 0.746104 0.744958 0.744958 ============================= 18_8000 LDA results # Total energies # With solvated electron(s) -1366.01279843 # No solvated electrons -1365.96441631 # VEBE (eV) 1.31654 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.209639 (Ang) 5.402706 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014689 -0.005194 15.217492 15.197609 15.202803 15.202803 0.0885483 0.018465 -0.006480 18.165526 18.140581 18.147061 18.147061 0.1047717 0.023134 -0.008030 21.384217 21.353053 21.361083 21.361083 0.1239675 0.028892 -0.009875 24.817763 24.778996 24.788871 24.788871 0.1466804 0.035981 -0.012035 28.407063 28.359047 28.371082 28.371082 0.1735546 0.044696 -0.014504 32.101174 32.041974 32.056478 32.056478 0.2053525 0.055395 -0.017242 35.863608 35.790971 35.808213 35.808213 0.2429764 0.068499 -0.020138 39.667760 39.579123 39.599261 39.599261 0.2874935 0.084499 -0.022982 43.478107 43.370626 43.393608 43.393608 0.3401670 0.103939 -0.025418 47.218275 47.088918 47.114336 47.114336 0.4024910 0.127381 -0.026906 50.734658 50.580371 50.607277 50.607277 0.4762337 0.155352 -0.026720 53.772472 53.590400 53.617120 53.617120 0.5634874 0.188253 -0.024029 55.982990 55.770708 55.794737 55.794737 0.6667272 0.226200 -0.018125 56.972425 56.728100 56.746225 56.746225 0.7888823 0.268847 -0.008795 56.389071 56.111429 56.120224 56.120224 0.9334181 0.315305 0.003314 54.033025 53.721034 53.717720 53.717720 1.1044352 0.364363 0.016607 49.960013 49.612257 49.595650 49.595650 1.3067854 0.414922 0.028935 44.529339 44.143352 44.114417 44.114417 1.5462093 0.466285 0.038351 38.338294 37.910360 37.872009 37.872009 1.8294995 0.518174 0.043799 32.045381 31.571006 31.527207 31.527207 2.1646930 0.570571 0.045268 26.181128 25.655825 25.610557 25.610557 2.5612993 0.623201 0.043457 21.054151 20.474407 20.430950 20.430950 3.0305702 0.674696 0.039349 16.768284 16.132937 16.093588 16.093588 3.5858190 0.721960 0.033954 13.292306 12.604300 12.570346 12.570346 4.2427983 0.760141 0.028168 10.526911 9.794938 9.766770 9.766770 5.0201466 0.783349 0.022658 8.349564 7.588874 7.566216 7.566216 5.9399176 0.786086 0.017821 6.639923 5.871658 5.853836 5.853836 7.0282051 0.765071 0.013806 5.292845 4.541580 4.527774 4.527774 8.3158848 0.720648 0.010598 4.223739 3.513689 3.503091 3.503091 9.8394875 0.656967 0.008101 3.368686 2.719820 2.711719 2.711719 11.6422385 0.580777 0.006191 2.681159 2.106572 2.100382 2.100382 13.7752822 0.499540 0.004741 2.127385 1.632586 1.627845 1.627845 16.2991337 0.419760 0.003643 1.682083 1.265966 1.262323 1.262323 19.2853954 0.346057 0.002808 1.325407 0.982159 0.979351 0.979351 22.8187875 0.281022 0.002171 1.041132 0.762280 0.760110 0.760110 ============================= 18_8000 B3LYP results # Total energies # With solvated electron(s) -1375.87654323 # No solvated electrons -1375.83754925 # VEBE (eV) 1.06108 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.711409 (Ang) 5.668231 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014354 -0.005054 15.274228 15.254820 15.259874 15.259874 0.0885483 0.018115 -0.006286 18.231262 18.206861 18.213147 18.213147 0.1047717 0.022782 -0.007759 21.459001 21.428460 21.436219 21.436219 0.1239675 0.028545 -0.009492 24.901388 24.863351 24.872843 24.872843 0.1466804 0.035624 -0.011487 28.499262 28.452151 28.463638 28.463638 0.1735546 0.044269 -0.013725 32.201943 32.143949 32.157674 32.157674 0.2053525 0.054760 -0.016140 35.973564 35.902664 35.918804 35.918804 0.2429764 0.067401 -0.018601 39.788341 39.702339 39.720940 39.720940 0.2874935 0.082516 -0.020885 43.611230 43.507829 43.528714 43.528714 0.3401670 0.100439 -0.022647 47.364951 47.241865 47.264512 47.264512 0.4024910 0.121514 -0.023391 50.892219 50.747314 50.770705 50.770705 0.4762337 0.146077 -0.022489 53.930786 53.762220 53.784709 53.784709 0.5634874 0.174443 -0.019272 56.121497 55.927782 55.947054 55.947054 0.6667272 0.206835 -0.013238 57.061000 56.840927 56.854165 56.854165 0.7888823 0.243269 -0.004383 56.395058 56.147406 56.151789 56.151789 0.9334181 0.283509 0.006538 53.933296 53.656325 53.649787 53.649787 1.1044352 0.327232 0.017997 49.752230 49.442995 49.424998 49.424998 1.3067854 0.374302 0.028116 44.235041 43.888855 43.860739 43.860739 1.5462093 0.424842 0.035353 37.995192 37.605703 37.570350 37.570350 1.8294995 0.478929 0.039007 31.693816 31.253894 31.214887 31.214887 2.1646930 0.536217 0.039275 25.852787 25.355845 25.316570 25.316570 2.5612993 0.595534 0.036918 20.767615 20.208999 20.172081 20.172081 3.0305702 0.654414 0.032871 16.530483 15.908940 15.876069 15.876069 3.5858190 0.708838 0.028011 13.102411 12.421584 12.393573 12.393573 4.2427983 0.753431 0.023049 10.380028 9.649646 9.626597 9.626597 5.0201466 0.782231 0.018472 8.239315 7.475556 7.457084 7.457084 5.9399176 0.789985 0.014532 6.559959 5.784506 5.769974 5.769974 7.0282051 0.773665 0.011293 5.237517 4.475145 4.463852 4.463852 8.3158848 0.733599 0.008712 4.188150 3.463263 3.454551 3.454551 9.8394875 0.673594 0.006694 3.348463 2.681563 2.674869 2.674869 11.6422385 0.599953 0.005139 2.672292 2.077478 2.072339 2.072339 13.7752822 0.519868 0.003949 2.126286 1.610367 1.606418 1.606418 16.2991337 0.439873 0.003041 1.685750 1.248918 1.245877 1.245877 19.2853954 0.364872 0.002346 1.331548 0.969021 0.966675 0.966675 22.8187875 0.297851 0.001814 1.048160 0.752123 0.750309 0.750309 ============================= 18_8000 BHLYP results # Total energies # With solvated electron(s) -1375.06082295 # No solvated electrons -1375.03056036 # VEBE (eV) 0.82349 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.582248 (Ang) 5.599882 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012706 -0.004241 15.281428 15.264481 15.268722 15.268722 0.0885483 0.016078 -0.005259 18.239580 18.218243 18.223502 18.223502 0.1047717 0.020275 -0.006468 21.468622 21.441879 21.448347 21.448347 0.1239675 0.025470 -0.007876 24.912732 24.879386 24.887262 24.887262 0.1466804 0.031855 -0.009484 28.513200 28.471861 28.481345 28.481345 0.1735546 0.039646 -0.011264 32.220072 32.169162 32.180426 32.180426 0.2053525 0.049076 -0.013156 35.998470 35.936238 35.949394 35.949394 0.2429764 0.060388 -0.015044 39.823684 39.748252 39.763296 39.763296 0.2874935 0.073843 -0.016738 43.661419 43.570838 43.587576 43.587576 0.3401670 0.089712 -0.017950 47.434087 47.326425 47.344375 47.344375 0.4024910 0.108300 -0.018276 50.982093 50.855517 50.873793 50.873793 0.4762337 0.129958 -0.017215 54.038107 53.890934 53.908149 53.908149 0.5634874 0.155103 -0.014243 56.235283 56.065937 56.080180 56.080180 0.6667272 0.184171 -0.009003 57.161961 56.968787 56.977790 56.977790 0.7888823 0.217517 -0.001556 56.458967 56.239894 56.241450 56.241450 0.9334181 0.255328 0.007401 53.938736 53.690809 53.683408 53.683408 1.1044352 0.297696 0.016578 49.689587 49.408469 49.391891 49.391891 1.3067854 0.344791 0.024454 44.111080 43.790743 43.766289 43.766289 1.5462093 0.396853 0.029843 37.829874 37.462864 37.433021 37.433021 1.8294995 0.453870 0.032268 31.511910 31.090308 31.058040 31.058040 2.1646930 0.515144 0.031976 25.675819 25.192651 25.160675 25.160675 2.5612993 0.578874 0.029650 20.609713 20.060489 20.030839 20.030839 3.0305702 0.641776 0.026091 16.398064 15.782379 15.756288 15.756288 3.5858190 0.699009 0.022019 12.995909 12.318919 12.296900 12.296900 4.2427983 0.744625 0.017992 10.296135 9.569501 9.551509 9.551509 5.0201466 0.772581 0.014361 8.173047 7.414827 7.400466 7.400466 5.9399176 0.778119 0.011285 6.506313 5.739479 5.728193 5.728193 7.0282051 0.759123 0.008782 5.192558 4.442217 4.433435 4.433435 8.3158848 0.716850 0.006793 4.149390 3.439333 3.432539 3.432539 9.8394875 0.655709 0.005237 3.314636 2.664163 2.658927 2.658927 11.6422385 0.582149 0.004030 2.642867 2.064749 2.060719 2.060719 13.7752822 0.503156 0.003103 2.101017 1.600963 1.597861 1.597861 16.2991337 0.424908 0.002391 1.664408 1.241892 1.239501 1.239501 19.2853954 0.351953 0.001846 1.313825 0.963718 0.961872 0.961872 22.8187875 0.287004 0.001427 1.033663 0.748086 0.746659 0.746659 ============================= 19_9000 HF results # Total energies # With solvated electron(s) -1444.44258985 # No solvated electrons -1444.41560602 # VEBE (eV) 0.73427 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.073767 (Ang) 5.330806 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008939 -0.001378 16.120376 16.110059 16.111437 16.111437 0.0885483 0.011404 -0.001645 19.239846 19.226797 19.228442 19.228442 0.1047717 0.014509 -0.001937 22.644913 22.628467 22.630404 22.630404 0.1239675 0.018393 -0.002248 26.277189 26.256548 26.258796 26.258796 0.1466804 0.023218 -0.002571 30.075758 30.049969 30.052540 30.052540 0.1735546 0.029162 -0.002896 33.989612 33.957554 33.960450 33.960450 0.2053525 0.036419 -0.003214 37.984347 37.944714 37.947928 37.947928 0.2429764 0.045204 -0.003505 42.036720 41.988011 41.991516 41.991516 0.2874935 0.055773 -0.003736 46.113053 46.053544 46.057280 46.057280 0.3401670 0.068437 -0.003844 50.132299 50.060018 50.063862 50.063862 0.4024910 0.083619 -0.003713 53.923291 53.835959 53.839672 53.839672 0.4762337 0.101902 -0.003165 57.195796 57.090729 57.093894 57.093894 0.5634874 0.124057 -0.001979 59.548833 59.422797 59.424776 59.424776 0.6667272 0.150988 0.000026 60.531223 60.380261 60.380235 60.380235 0.7888823 0.183553 0.002845 59.751024 59.570316 59.567471 59.567471 0.9334181 0.222337 0.006170 57.009646 56.793479 56.787309 56.787309 1.1044352 0.267568 0.009442 52.416256 52.158130 52.148688 52.148688 1.3067854 0.319198 0.012069 46.420165 46.113036 46.100967 46.100967 1.5462093 0.377003 0.013704 39.709329 39.346030 39.332326 39.332326 1.8294995 0.440419 0.014300 33.000247 32.574128 32.559828 32.559828 2.1646930 0.508113 0.014024 26.837926 26.343837 26.329813 26.329813 2.5612993 0.577437 0.013102 21.513825 20.949490 20.936388 20.936388 3.0305702 0.644043 0.011760 17.102538 16.470255 16.458495 16.458495 3.5858190 0.702016 0.010208 13.545462 12.853654 12.843446 12.843446 4.2427983 0.744693 0.008624 10.723270 9.987201 9.978577 9.978577 5.0201466 0.766065 0.007137 8.501217 7.742289 7.735151 7.735151 5.9399176 0.762366 0.005816 6.753204 5.996654 5.990839 5.990839 7.0282051 0.733216 0.004681 5.372744 4.644208 4.639528 4.639528 8.3158848 0.681793 0.003728 4.275904 3.597838 3.594111 3.594111 9.8394875 0.613980 0.002944 3.399458 2.788422 2.785478 2.785478 11.6422385 0.536935 0.002311 2.696732 2.162108 2.159797 2.159797 13.7752822 0.457616 0.001807 2.133049 1.677240 1.675433 1.675433 16.2991337 0.381644 0.001409 1.681884 1.301648 1.300240 1.300240 19.2853954 0.312748 0.001096 1.322167 1.010515 1.009419 1.009419 22.8187875 0.252795 0.000852 1.036648 0.784706 0.783854 0.783854 ============================= 19_9000 MP2 results # Total energies # With solvated electron(s) -1448.32049680 # No solvated electrons -1448.28546923 # VEBE (eV) 0.95315 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.328607 (Ang) 4.936484 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010919 -0.002242 16.078217 16.065056 16.067298 16.067298 0.0885483 0.013880 -0.002735 19.183871 19.167256 19.169991 19.169991 0.1047717 0.017596 -0.003309 22.570399 22.549494 22.552803 22.552803 0.1239675 0.022241 -0.003964 26.177894 26.151689 26.155653 26.155653 0.1466804 0.028018 -0.004704 29.943605 29.910883 29.915587 29.915587 0.1735546 0.035164 -0.005527 33.814485 33.773794 33.779321 33.779321 0.2053525 0.043958 -0.006421 37.754175 37.703796 37.710217 37.710217 0.2429764 0.054722 -0.007359 41.738148 41.676067 41.683426 41.683426 0.2874935 0.067844 -0.008270 45.733105 45.656991 45.665261 45.665261 0.3401670 0.083793 -0.009029 49.661498 49.568676 49.577705 49.577705 0.4024910 0.103154 -0.009407 53.360518 53.247957 53.257364 53.257364 0.4762337 0.126649 -0.009065 56.554529 56.418815 56.427880 56.427880 0.5634874 0.155123 -0.007584 58.862949 58.700242 58.707826 58.707826 0.6667272 0.189418 -0.004598 59.856544 59.662528 59.667126 59.667126 0.7888823 0.230114 -0.000028 59.157987 58.927845 58.927873 58.927873 0.9334181 0.277268 0.005704 56.565524 56.293960 56.288256 56.288256 1.1044352 0.330373 0.011698 52.162681 51.844006 51.832308 51.832308 1.3067854 0.388619 0.016901 46.358158 45.986440 45.969539 45.969539 1.5462093 0.451172 0.020556 39.801715 39.371099 39.350543 39.350543 1.8294995 0.517121 0.022415 33.189746 32.695040 32.672625 32.672625 2.1646930 0.585000 0.022638 27.068783 26.506421 26.483783 26.483783 2.5612993 0.652135 0.021572 21.745277 21.114714 21.093142 21.093142 3.0305702 0.714172 0.019607 17.311230 16.616665 16.597058 16.597058 3.5858190 0.765243 0.017128 13.721274 12.973159 12.956031 12.956031 4.2427983 0.798917 0.014488 10.863968 10.079539 10.065051 10.065051 5.0201466 0.809691 0.011952 8.608609 7.810870 7.798918 7.798918 5.9399176 0.794595 0.009678 6.831058 6.046141 6.036463 6.036463 7.0282051 0.754242 0.007730 5.425766 4.679253 4.671524 4.671524 8.3158848 0.692824 0.006112 4.309170 3.622457 3.616345 3.616345 9.8394875 0.617006 0.004799 3.417957 2.805749 2.800951 2.800951 11.6422385 0.534305 0.003751 2.704967 2.174413 2.170662 2.170662 13.7752822 0.451572 0.002924 2.134734 1.686086 1.683162 1.683162 16.2991337 0.374000 0.002276 1.679816 1.308092 1.305816 1.305816 19.2853954 0.304770 0.001769 1.318267 1.015266 1.013497 1.013497 22.8187875 0.245255 0.001375 1.032127 0.788247 0.786872 0.786872 ============================= 19_9000 LDA results # Total energies # With solvated electron(s) -1441.92938101 # No solvated electrons -1441.86891483 # VEBE (eV) 1.64537 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.063586 (Ang) 4.796241 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016703 -0.005719 16.066452 16.044030 16.049749 16.049749 0.0885483 0.021021 -0.007122 19.179279 19.151136 19.158258 19.158258 0.1047717 0.026361 -0.008807 22.578076 22.542908 22.551715 22.551715 0.1239675 0.032941 -0.010804 26.204008 26.160263 26.171067 26.171067 0.1466804 0.041024 -0.013126 29.994768 29.940618 29.953744 29.953744 0.1735546 0.050919 -0.015767 33.896670 33.829984 33.845751 33.845751 0.2053525 0.062988 -0.018672 37.871292 37.789632 37.808304 37.808304 0.2429764 0.077649 -0.021714 41.890648 41.791285 41.812999 41.812999 0.2874935 0.095374 -0.024656 45.917326 45.797296 45.821952 45.821952 0.3401670 0.116678 -0.027101 49.870761 49.726982 49.754083 49.754083 0.4024910 0.142096 -0.028455 53.588793 53.418242 53.446697 53.446697 0.4762337 0.172132 -0.027923 56.802284 56.602229 56.630152 56.630152 0.5634874 0.207172 -0.024610 59.142581 58.910799 58.935409 58.935409 0.6667272 0.247313 -0.017786 60.192845 59.927746 59.945532 59.945532 0.7888823 0.292122 -0.007312 59.579786 59.280352 59.287664 59.287664 0.9334181 0.340520 0.005967 57.089713 56.755160 56.749193 56.749193 1.1044352 0.391025 0.020180 52.779455 52.408610 52.388430 52.388430 1.3067854 0.442286 0.032965 47.029118 46.619797 46.586832 46.586832 1.5462093 0.493491 0.042364 40.473589 40.022462 39.980098 39.980098 1.8294995 0.544385 0.047497 33.813495 33.316607 33.269110 33.269110 2.1646930 0.594901 0.048560 27.611945 27.065604 27.017044 27.017044 2.5612993 0.644405 0.046382 22.193978 21.595955 21.549573 21.549573 3.0305702 0.690783 0.041978 17.665879 17.017074 16.975096 16.975096 3.5858190 0.730101 0.036345 13.991104 13.297348 13.261003 13.261003 4.2427983 0.757090 0.030357 11.062784 10.336051 10.305694 10.305694 5.0201466 0.766341 0.024666 8.751713 8.010038 7.985372 7.985372 5.9399176 0.753876 0.019648 6.932837 6.198610 6.178961 6.178961 7.0282051 0.718644 0.015440 5.498089 4.794885 4.779445 4.779445 8.3158848 0.663188 0.012027 4.360880 3.709719 3.697692 3.697692 9.8394875 0.593063 0.009325 3.455290 2.871551 2.862226 2.862226 11.6422385 0.515284 0.007220 2.732255 2.224191 2.216971 2.216971 13.7752822 0.436603 0.005595 2.154982 1.723974 1.718379 1.718379 16.2991337 0.362287 0.004343 1.695077 1.337134 1.332790 1.332790 19.2853954 0.295640 0.003377 1.329928 1.037665 1.034288 1.034288 22.8187875 0.238153 0.002628 1.041122 0.805597 0.802969 0.802969 ============================= 19_9000 B3LYP results # Total energies # With solvated electron(s) -1452.32642551 # No solvated electrons -1452.27674198 # VEBE (eV) 1.35196 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.577651 (Ang) 5.068272 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016427 -0.005770 16.127296 16.105099 16.110869 16.110869 0.0885483 0.020737 -0.007171 19.249857 19.221949 19.229120 19.229120 0.1047717 0.026082 -0.008841 22.658492 22.623569 22.632410 22.632410 0.1239675 0.032671 -0.010802 26.294107 26.250634 26.261436 26.261436 0.1466804 0.040746 -0.013055 30.094345 30.040544 30.053599 30.053599 0.1735546 0.050572 -0.015570 34.005804 33.939662 33.955232 33.955232 0.2053525 0.062438 -0.018268 37.990721 37.910015 37.928283 37.928283 0.2429764 0.076645 -0.020997 42.021958 41.924316 41.945313 41.945313 0.2874935 0.093507 -0.023495 46.062563 45.945561 45.969056 45.969056 0.3401670 0.113337 -0.025362 50.030923 49.892224 49.917586 49.917586 0.4024910 0.136453 -0.026031 53.760839 53.598355 53.624386 53.624386 0.4762337 0.163172 -0.024789 56.975095 56.787134 56.811923 56.811923 0.5634874 0.193802 -0.020883 59.293827 59.079142 59.100025 59.100025 0.6667272 0.228543 -0.013781 60.289978 60.047654 60.061435 60.061435 0.7888823 0.267347 -0.003543 59.587697 59.316807 59.320350 59.320350 0.9334181 0.309815 0.008864 56.983772 56.682821 56.673957 56.673957 1.1044352 0.355378 0.021604 52.557643 52.223869 52.202265 52.202265 1.3067854 0.403670 0.032541 46.715247 46.344118 46.311577 46.311577 1.5462093 0.454667 0.040057 40.108729 39.694119 39.654062 39.654062 1.8294995 0.508385 0.043572 33.441113 32.976300 32.932728 32.932728 2.1646930 0.564355 0.043482 27.265695 26.744822 26.701340 26.701340 2.5612993 0.621015 0.040689 21.893170 21.312844 21.272155 21.272155 3.0305702 0.675219 0.036196 17.417461 16.778438 16.742242 16.742242 3.5858190 0.722197 0.030899 13.794057 13.102759 13.071860 13.071860 4.2427983 0.756174 0.025526 10.911968 10.181320 10.155794 10.155794 5.0201466 0.771518 0.020573 8.640322 7.889377 7.868804 7.868804 5.9399176 0.764207 0.016294 6.853776 6.105863 6.089569 6.089569 7.0282051 0.733160 0.012755 5.444667 4.724262 4.711507 4.711507 8.3158848 0.680799 0.009911 4.327082 3.656193 3.646282 3.646282 9.8394875 0.612507 0.007670 3.435848 2.831011 2.823341 2.823341 11.6422385 0.535227 0.005929 2.722713 2.193415 2.187486 2.187486 13.7752822 0.455846 0.004588 2.151774 1.700516 1.695928 1.695928 16.2991337 0.379940 0.003556 1.695557 1.319173 1.315616 1.315616 19.2853954 0.311189 0.002761 1.332285 1.023856 1.021096 1.021096 22.8187875 0.251419 0.002145 1.044221 0.794947 0.792802 0.792802 ============================= 19_9000 BHLYP results # Total energies # With solvated electron(s) -1451.46620010 # No solvated electrons -1451.42587160 # VEBE (eV) 1.09739 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.570824 (Ang) 5.064660 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014812 -0.005029 16.134945 16.115104 16.120133 16.120133 0.0885483 0.018743 -0.006234 19.258700 19.233723 19.239957 19.239957 0.1047717 0.023632 -0.007663 22.668730 22.637435 22.645098 22.645098 0.1239675 0.029670 -0.009326 26.306190 26.267194 26.276520 26.276520 0.1466804 0.037074 -0.011220 30.109203 30.060909 30.072129 30.072129 0.1735546 0.046074 -0.013310 34.025138 33.965754 33.979064 33.979064 0.2053525 0.056913 -0.015521 38.017277 37.944843 37.960364 37.960364 0.2429764 0.069836 -0.017710 42.059617 41.972071 41.989781 41.989781 0.2874935 0.085092 -0.019645 46.115990 46.011253 46.030898 46.030898 0.3401670 0.102936 -0.020981 50.104444 49.980527 50.001508 50.001508 0.4024910 0.123654 -0.021238 53.856316 53.711424 53.732662 53.732662 0.4762337 0.147589 -0.019825 57.088992 56.921578 56.941403 56.941403 0.5634874 0.175169 -0.016138 59.414463 59.223156 59.239294 59.239294 0.6667272 0.206839 -0.009786 60.396918 60.180293 60.190079 60.190079 0.7888823 0.242925 -0.000897 59.655392 59.411570 59.412467 59.412467 0.9334181 0.283490 0.009627 56.989841 56.715978 56.706351 56.706351 1.1044352 0.328403 0.020192 52.492393 52.184182 52.163990 52.163990 1.3067854 0.377567 0.029010 46.586342 46.237785 46.208775 46.208775 1.5462093 0.431002 0.034796 39.937559 39.541353 39.506557 39.506557 1.8294995 0.488503 0.037164 33.253728 32.802389 32.765225 32.765225 2.1646930 0.549112 0.036536 27.084352 26.571776 26.535240 26.535240 2.5612993 0.610555 0.033744 21.732190 21.155379 21.121635 21.121635 3.0305702 0.668892 0.029665 17.283213 16.643986 16.614321 16.614321 3.5858190 0.718695 0.025067 13.686982 12.993354 12.968287 12.968287 4.2427983 0.753830 0.020537 10.828916 10.095623 10.075086 10.075086 5.0201466 0.768744 0.016451 8.576541 7.824247 7.807797 7.807797 5.9399176 0.759931 0.012979 6.804427 6.057474 6.044496 6.044496 7.0282051 0.727054 0.010140 5.405758 4.688844 4.678704 4.678704 8.3158848 0.673199 0.007872 4.295783 3.630456 3.622584 3.622584 9.8394875 0.604109 0.006091 3.410325 2.812307 2.806217 2.806217 11.6422385 0.526761 0.004707 2.701787 2.179733 2.175026 2.175026 13.7752822 0.447878 0.003640 2.134631 1.690393 1.686753 1.686753 16.2991337 0.372812 0.002819 1.681580 1.311587 1.308769 1.308769 19.2853954 0.305048 0.002186 1.320968 1.018106 1.015920 1.015920 22.8187875 0.246275 0.001697 1.035127 0.790549 0.788852 0.788852 ============================= 20_1000 HF results # Total energies # With solvated electron(s) -1520.46823344 # No solvated electrons -1520.44974181 # VEBE (eV) 0.50318 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.819061 (Ang) 6.254375 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006604 -0.000955 16.965418 16.957859 16.958814 16.958814 0.0885483 0.008422 -0.001143 20.248150 20.238585 20.239728 20.239728 0.1047717 0.010716 -0.001349 23.831270 23.819205 23.820554 23.820554 0.1239675 0.013595 -0.001572 27.653259 27.638092 27.639664 27.639664 0.1466804 0.017189 -0.001807 31.649921 31.630925 31.632732 31.632732 0.1735546 0.021650 -0.002049 35.767480 35.743781 35.745830 35.745830 0.2053525 0.027149 -0.002295 39.969623 39.940179 39.942474 39.942474 0.2429764 0.033892 -0.002533 44.231787 44.195362 44.197895 44.197895 0.2874935 0.042123 -0.002741 48.518420 48.473556 48.476297 48.476297 0.3401670 0.052144 -0.002878 52.744132 52.689110 52.691988 52.691988 0.4024910 0.064350 -0.002858 56.728705 56.661497 56.664355 56.664355 0.4762337 0.079261 -0.002548 60.166643 60.084834 60.087382 60.087382 0.5634874 0.097538 -0.001771 62.635939 62.536630 62.538401 62.538401 0.6667272 0.119940 -0.000371 63.661839 63.541528 63.541899 63.541899 0.7888823 0.147208 0.001679 62.832122 62.686593 62.684914 62.684914 0.9334181 0.179922 0.004178 59.938445 59.762701 59.758523 59.758523 1.1044352 0.218481 0.006708 55.096863 54.885090 54.878382 54.878382 1.3067854 0.263226 0.008800 48.781464 48.527038 48.518238 48.518238 1.5462093 0.314520 0.010137 41.716464 41.412081 41.401944 41.401944 1.8294995 0.372588 0.010636 34.654573 34.292621 34.281985 34.281985 2.1646930 0.437110 0.010401 28.167690 27.740981 27.730580 27.730580 2.5612993 0.506675 0.009624 22.562496 22.065445 22.055821 22.055821 3.0305702 0.578231 0.008520 17.919540 17.349829 17.341309 17.341309 3.5858190 0.646821 0.007285 14.179964 13.540428 13.533143 13.533143 4.2427983 0.705904 0.006070 11.220103 10.520269 10.514199 10.514199 5.0201466 0.748426 0.004967 8.898243 8.154784 8.149817 8.149817 5.9399176 0.768407 0.004015 7.079916 6.315525 6.311510 6.311510 7.0282051 0.762527 0.003216 5.650061 4.890750 4.887534 4.887534 8.3158848 0.731072 0.002555 4.517109 3.788592 3.786037 3.786037 9.8394875 0.677827 0.002015 3.611933 2.936120 2.934106 2.934106 11.6422385 0.609047 0.001580 2.883988 2.276521 2.274941 2.274941 13.7752822 0.531939 0.001234 2.296583 1.765878 1.764644 1.764644 16.2991337 0.453229 0.000962 1.822581 1.370314 1.369351 1.369351 19.2853954 0.378181 0.000749 1.441137 1.063706 1.062957 1.062957 22.8187875 0.310215 0.000583 1.135548 0.825916 0.825332 0.825332 ============================= 20_1000 MP2 results # Total energies # With solvated electron(s) -1524.54190061 # No solvated electrons -1524.51688511 # VEBE (eV) 0.68071 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.444277 (Ang) 5.526871 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008638 -0.001733 16.921206 16.910835 16.912568 16.912568 0.0885483 0.010970 -0.002122 20.189453 20.176361 20.178483 20.178483 0.1047717 0.013899 -0.002579 23.753134 23.736656 23.739235 23.739235 0.1239675 0.017569 -0.003104 27.549129 27.528456 27.531560 27.531560 0.1466804 0.022154 -0.003706 31.511312 31.485452 31.489158 31.489158 0.1735546 0.027869 -0.004381 35.583752 35.551502 35.555883 35.555883 0.2053525 0.034970 -0.005125 39.728063 39.687968 39.693093 39.693093 0.2429764 0.043771 -0.005915 43.918298 43.868612 43.874527 43.874527 0.2874935 0.054654 -0.006698 48.119266 48.057914 48.064612 48.064612 0.3401670 0.068083 -0.007371 52.249198 52.173744 52.181115 52.181115 0.4024910 0.084621 -0.007755 56.136603 56.044227 56.051982 56.051982 0.4762337 0.104946 -0.007575 59.491287 59.378766 59.386341 59.386341 0.5634874 0.129816 -0.006487 61.912689 61.776386 61.782873 61.782873 0.6667272 0.159978 -0.004180 62.949232 62.785074 62.789254 62.789254 0.7888823 0.195978 -0.000564 62.204331 62.007789 62.008353 62.008353 0.9334181 0.237977 0.004045 59.466780 59.232848 59.228803 59.228803 1.1044352 0.285793 0.008926 54.826264 54.549397 54.540471 54.540471 1.3067854 0.339163 0.013201 48.714663 48.388701 48.375500 48.375500 1.5462093 0.397949 0.016206 41.816105 41.434362 41.418156 41.418156 1.8294995 0.461975 0.017691 34.861606 34.417322 34.399631 34.399631 2.1646930 0.530509 0.017762 28.423694 27.910947 27.893185 27.893185 2.5612993 0.601611 0.016731 22.823884 22.239004 22.222273 22.222273 3.0305702 0.671552 0.014977 18.160389 17.503814 17.488837 17.488837 3.5858190 0.734653 0.012870 14.387785 13.666002 13.653132 13.653132 4.2427983 0.783917 0.010716 11.390286 10.617085 10.606369 10.606369 5.0201466 0.812445 0.008722 9.030218 8.226495 8.217773 8.217773 5.9399176 0.815249 0.006990 7.175381 6.367122 6.360132 6.360132 7.0282051 0.790770 0.005544 5.712419 4.927193 4.921649 4.921649 8.3158848 0.741433 0.004363 4.551206 3.814136 3.809772 3.809772 9.8394875 0.672989 0.003415 3.623640 2.954066 2.950651 2.950651 11.6422385 0.592965 0.002664 2.879549 2.289247 2.286584 2.286584 13.7752822 0.508932 0.002073 2.281875 1.775016 1.772943 1.772943 16.2991337 0.427172 0.001612 1.802520 1.376960 1.375348 1.375348 19.2853954 0.352028 0.001253 1.419373 1.068598 1.067345 1.067345 22.8187875 0.285885 0.000973 1.114466 0.829554 0.828581 0.828581 ============================= 20_1000 LDA results # Total energies # With solvated electron(s) -1517.80987728 # No solvated electrons -1517.76073999 # VEBE (eV) 1.33709 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.860289 (Ang) 5.747015 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014724 -0.005493 16.909086 16.888869 16.894362 16.894362 0.0885483 0.018450 -0.006876 20.184912 20.159586 20.166462 20.166462 0.1047717 0.023042 -0.008552 23.761541 23.729947 23.738499 23.738499 0.1239675 0.028695 -0.010554 27.576995 27.537746 27.548300 27.548300 0.1466804 0.035653 -0.012904 31.565632 31.517075 31.529979 31.529979 0.1735546 0.044230 -0.015599 35.670886 35.611057 35.626656 35.626656 0.2053525 0.054809 -0.018587 39.852247 39.778851 39.797438 39.797438 0.2429764 0.067861 -0.021742 44.080186 43.990583 44.012325 44.012325 0.2874935 0.083926 -0.024831 48.315235 48.206478 48.231309 48.231309 0.3401670 0.103596 -0.027461 52.472476 52.341419 52.368880 52.368880 0.4024910 0.127451 -0.029052 56.381063 56.224560 56.253612 56.253612 0.4762337 0.155971 -0.028835 59.757509 59.572703 59.601538 59.601538 0.5634874 0.189411 -0.025942 62.213578 61.998225 62.024167 62.024167 0.6667272 0.227631 -0.019657 63.310452 63.063164 63.082821 63.082821 0.7888823 0.269944 -0.009797 62.655586 62.375845 62.385642 62.385642 0.9334181 0.315122 0.002898 60.025268 59.713044 59.710146 59.710146 1.1044352 0.361757 0.016692 55.481527 55.136462 55.119770 55.119770 1.3067854 0.408838 0.029306 49.426830 49.047298 49.017992 49.017992 1.5462093 0.456040 0.038770 42.529995 42.112725 42.073955 42.073955 1.8294995 0.503579 0.044086 35.525954 35.066461 35.022375 35.022375 2.1646930 0.551915 0.045320 29.003482 28.496887 28.451567 28.451567 2.5612993 0.601253 0.043224 23.302791 22.744762 22.701538 22.701538 3.0305702 0.650738 0.038834 18.537327 17.925423 17.886589 17.886589 3.5858190 0.697802 0.033214 14.672179 14.007591 13.974377 13.974377 4.2427983 0.738091 0.027300 11.598070 10.887279 10.859979 10.859979 5.0201466 0.766002 0.021768 9.180327 8.436093 8.414325 8.414325 5.9399176 0.775811 0.016990 7.286229 6.527408 6.510418 6.510418 7.0282051 0.763288 0.013080 5.798870 5.048661 5.035582 5.035582 8.3158848 0.727313 0.009991 4.623091 3.905769 3.895778 3.895778 9.8394875 0.670626 0.007609 3.686172 3.023156 3.015547 3.015547 11.6422385 0.599134 0.005800 2.934844 2.341511 2.335710 2.335710 13.7752822 0.520163 0.004437 2.330528 1.814802 1.810365 1.810365 16.2991337 0.440593 0.003410 1.844660 1.407478 1.404067 1.404067 19.2853954 0.365649 0.002633 1.455183 1.092168 1.089535 1.089535 22.8187875 0.298530 0.002040 1.144337 0.847847 0.845807 0.845807 ============================= 20_1000 B3LYP results # Total energies # With solvated electron(s) -1528.76259785 # No solvated electrons -1528.72332824 # VEBE (eV) 1.06858 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.351329 (Ang) 6.006862 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014044 -0.005155 16.972165 16.952966 16.958121 16.958121 0.0885483 0.017682 -0.006430 20.258008 20.233896 20.240326 20.240326 0.1047717 0.022187 -0.007960 23.844713 23.814566 23.822526 23.822526 0.1239675 0.027741 -0.009767 27.670018 27.632510 27.642277 27.642277 0.1466804 0.034567 -0.011855 31.668216 31.621794 31.633649 31.633649 0.1735546 0.042921 -0.014205 35.783025 35.725899 35.740104 35.740104 0.2053525 0.053103 -0.016744 39.974621 39.904774 39.921518 39.921518 0.2429764 0.065446 -0.019335 44.214368 44.129587 44.148922 44.148922 0.2874935 0.080313 -0.021741 48.463311 48.361257 48.382998 48.382998 0.3401670 0.098079 -0.023597 52.635504 52.513828 52.537425 52.537425 0.4024910 0.119103 -0.024390 56.555986 56.412493 56.436883 56.436883 0.4762337 0.143701 -0.023474 59.932976 59.765801 59.789275 59.789275 0.5634874 0.172100 -0.020163 62.366692 62.174429 62.194592 62.194592 0.6667272 0.204353 -0.013958 63.407783 63.189472 63.203430 63.203430 0.7888823 0.240244 -0.004874 62.661048 62.415930 62.420804 62.420804 0.9334181 0.279291 0.006278 59.913517 59.640504 59.634226 59.634226 1.1044352 0.321007 0.017881 55.250356 54.947230 54.929349 54.929349 1.3067854 0.365320 0.028000 49.100382 48.763062 48.735062 48.735062 1.5462093 0.412655 0.035097 42.150062 41.772504 41.737407 41.737407 1.8294995 0.463527 0.038541 35.137060 34.712074 34.673533 34.673533 2.1646930 0.518035 0.038591 28.640629 28.161185 28.122594 28.122594 2.5612993 0.575427 0.036037 22.986637 22.447247 22.411210 22.411210 3.0305702 0.633645 0.031832 18.275728 17.673915 17.642083 17.642083 3.5858190 0.689043 0.026878 14.464344 13.802179 13.775301 13.775301 4.2427983 0.736547 0.021903 11.438491 10.723847 10.701944 10.701944 5.0201466 0.770328 0.017390 9.061583 8.308645 8.291255 8.291255 5.9399176 0.784897 0.013569 7.200789 6.429461 6.415892 6.415892 7.0282051 0.776471 0.010475 5.740078 4.974081 4.963606 4.963606 8.3158848 0.744203 0.008038 4.585401 3.849236 3.841198 3.841198 9.8394875 0.690704 0.006154 3.664877 2.980327 2.974173 2.974173 11.6422385 0.621480 0.004713 2.925752 2.308985 2.304271 2.304271 13.7752822 0.543499 0.003619 2.329872 1.789993 1.786373 1.786373 16.2991337 0.463561 0.002790 1.849231 1.388460 1.385671 1.385671 19.2853954 0.387110 0.002157 1.462475 1.077522 1.075365 1.075365 22.8187875 0.317731 0.001673 1.152588 0.836529 0.834856 0.834856 ============================= 20_1000 BHLYP results # Total energies # With solvated electron(s) -1527.85670034 # No solvated electrons -1527.82678407 # VEBE (eV) 0.81406 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.066260 (Ang) 5.856010 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012066 -0.004152 16.980072 16.963854 16.968006 16.968006 0.0885483 0.015243 -0.005160 20.267145 20.246742 20.251902 20.251902 0.1047717 0.019194 -0.006362 23.855289 23.829733 23.836095 23.836095 0.1239675 0.024080 -0.007769 27.682501 27.650652 27.658421 27.658421 0.1466804 0.030094 -0.009380 31.683578 31.644104 31.653484 31.653484 0.1735546 0.037450 -0.011170 35.803043 35.754423 35.765593 35.765593 0.2053525 0.046392 -0.013075 40.002163 39.942696 39.955771 39.955771 0.2429764 0.057182 -0.014982 44.253489 44.181325 44.196307 44.196307 0.2874935 0.070108 -0.016696 48.518881 48.432077 48.448773 48.448773 0.3401670 0.085476 -0.017926 52.712030 52.608628 52.626554 52.626554 0.4024910 0.103609 -0.018272 56.655388 56.533507 56.551779 56.551779 0.4762337 0.124861 -0.017234 60.051508 59.909413 59.926647 59.926647 0.5634874 0.149607 -0.014297 62.492068 62.328164 62.342461 62.342461 0.6667272 0.178192 -0.009108 63.518537 63.331237 63.340345 63.340345 0.7888823 0.210836 -0.001740 62.730344 62.517768 62.519508 62.519508 0.9334181 0.247575 0.007094 59.917804 59.677323 59.670229 59.670229 1.1044352 0.288402 0.016073 55.179320 54.906991 54.890918 54.890918 1.3067854 0.333540 0.023677 48.961846 48.651983 48.628306 48.628306 1.5462093 0.383480 0.028759 41.966307 41.611586 41.582827 41.582827 1.8294995 0.438586 0.030917 34.935570 34.527901 34.496984 34.496984 2.1646930 0.498544 0.030443 28.445337 27.977236 27.946793 27.946793 2.5612993 0.561886 0.028027 22.813370 22.279511 22.251484 22.251484 3.0305702 0.625582 0.024460 18.131773 17.530651 17.506191 17.506191 3.5858190 0.684921 0.020457 14.350211 13.685747 13.665290 13.665290 4.2427983 0.733936 0.016562 11.350231 10.632857 10.616295 10.616295 5.0201466 0.766412 0.013108 8.992997 8.239694 8.226585 8.226585 5.9399176 0.777255 0.010229 7.145408 6.378382 6.368153 6.368153 7.0282051 0.763825 0.007918 5.692693 4.936786 4.928869 4.928869 8.3158848 0.726731 0.006101 4.542815 3.822186 3.816085 3.816085 9.8394875 0.669766 0.004691 3.625770 2.960695 2.956005 2.956005 11.6422385 0.598968 0.003607 2.890001 2.294640 2.291034 2.291034 13.7752822 0.521205 0.002778 2.297821 1.779393 1.776615 1.776615 16.2991337 0.442816 0.002145 1.821195 1.380524 1.378380 1.378380 19.2853954 0.368689 0.001660 1.438537 1.071508 1.069848 1.069848 22.8187875 0.301940 0.001288 1.132580 0.831928 0.830640 0.830640 ============================= 20_11000 HF results # Total energies # With solvated electron(s) -1520.45709606 # No solvated electrons -1520.42752142 # VEBE (eV) 0.80477 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.743092 (Ang) 5.155820 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010074 -0.001653 16.967616 16.955889 16.957542 16.957542 0.0885483 0.012840 -0.001977 20.250878 20.236061 20.238038 20.238038 0.1047717 0.016317 -0.002333 23.834649 23.815999 23.818332 23.818332 0.1239675 0.020659 -0.002715 27.657444 27.634070 27.636785 27.636785 0.1466804 0.026042 -0.003112 31.655116 31.625962 31.629074 31.629074 0.1735546 0.032654 -0.003514 35.773955 35.737787 35.741301 35.741301 0.2053525 0.040703 -0.003906 39.977742 39.933133 39.937039 39.937039 0.2429764 0.050414 -0.004263 44.242025 44.187348 44.191611 44.191611 0.2874935 0.062038 -0.004544 48.531389 48.464807 48.469351 48.469351 0.3401670 0.075886 -0.004671 52.760593 52.680036 52.684707 52.684707 0.4024910 0.092365 -0.004512 56.749575 56.652698 56.657210 56.657210 0.4762337 0.112039 -0.003860 60.193015 60.077116 60.080976 60.080976 0.5634874 0.135654 -0.002460 62.669174 62.531060 62.533520 62.533520 0.6667272 0.164068 -0.000102 63.703738 63.539568 63.539670 63.539670 0.7888823 0.198061 0.003215 62.885012 62.690166 62.686951 62.686951 0.9334181 0.238094 0.007145 60.004635 59.773686 59.766541 59.766541 1.1044352 0.284221 0.011027 55.176940 54.903746 54.892719 54.892719 1.3067854 0.336238 0.014146 48.872295 48.550203 48.536057 48.536057 1.5462093 0.393792 0.016049 41.811351 41.433608 41.417559 41.417559 1.8294995 0.456212 0.016673 34.746376 34.306837 34.290164 34.290164 2.1646930 0.522005 0.016232 28.251797 27.746024 27.729792 27.729792 2.5612993 0.588325 0.015047 22.636612 22.063334 22.048287 22.048287 3.0305702 0.650718 0.013420 17.981417 17.344119 17.330699 17.330699 3.5858190 0.703424 0.011604 14.225912 13.534092 13.522488 13.522488 4.2427983 0.740242 0.009786 11.245363 10.514907 10.505121 10.505121 5.0201466 0.755845 0.008092 8.898597 8.150844 8.142751 8.142751 5.9399176 0.747172 0.006589 7.053422 6.312840 6.306250 6.306250 7.0282051 0.714392 0.005300 5.598070 4.888978 4.883678 4.883678 8.3158848 0.660993 0.004220 4.444194 3.787422 3.783202 3.783202 9.8394875 0.592907 0.003332 3.524893 2.935318 2.931985 2.931985 11.6422385 0.517065 0.002614 2.790369 2.275918 2.273304 2.273304 13.7752822 0.439952 0.002041 2.203269 1.765358 1.763318 1.763318 16.2991337 0.366633 0.001588 1.734855 1.369810 1.368222 1.368222 19.2853954 0.300385 0.001234 1.362346 1.063195 1.061961 1.061961 22.8187875 0.242814 0.000957 1.067259 0.825403 0.824446 0.824446 ============================= 20_11000 MP2 results # Total energies # With solvated electron(s) -1524.53812494 # No solvated electrons -1524.49940172 # VEBE (eV) 1.05371 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.767517 (Ang) 4.639568 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012488 -0.002685 16.923572 16.908399 16.911084 16.911084 0.0885483 0.015857 -0.003281 20.192375 20.173237 20.176518 20.176518 0.1047717 0.020080 -0.003970 23.756735 23.732685 23.736655 23.736655 0.1239675 0.025349 -0.004757 27.553573 27.523467 27.528224 27.528224 0.1466804 0.031888 -0.005646 31.516819 31.479285 31.484931 31.484931 0.1735546 0.039958 -0.006629 35.590622 35.544035 35.550664 35.550664 0.2053525 0.049861 -0.007692 39.736714 39.679161 39.686853 39.686853 0.2429764 0.061942 -0.008795 43.929297 43.858560 43.867355 43.867355 0.2874935 0.076605 -0.009853 48.133361 48.046903 48.056756 48.056756 0.3401670 0.094328 -0.010712 52.267342 52.162302 52.173014 52.173014 0.4024910 0.115688 -0.011107 56.159958 56.033163 56.044270 56.044270 0.4762337 0.141378 -0.010646 59.521226 59.369202 59.379848 59.379848 0.5634874 0.172188 -0.008843 61.950840 61.769809 61.778652 61.778652 0.6667272 0.208853 -0.005279 62.997555 62.783423 62.788702 62.788702 0.7888823 0.251785 0.000138 62.265052 62.013405 62.013267 62.013267 0.9334181 0.300787 0.006913 59.541642 59.247768 59.240855 59.240855 1.1044352 0.355054 0.013975 54.914627 54.573548 54.559573 54.559573 1.3067854 0.413520 0.020050 48.811474 48.418004 48.397954 48.397954 1.5462093 0.475196 0.024209 41.912404 41.461417 41.437208 41.437208 1.8294995 0.539061 0.026159 34.948376 34.435474 34.409315 34.409315 2.1646930 0.603492 0.026150 28.495452 27.918110 27.891960 27.891960 2.5612993 0.665604 0.024673 22.878565 22.237634 22.212961 22.212961 3.0305702 0.721003 0.022251 18.196876 17.498124 17.475873 17.475873 3.5858190 0.764191 0.019341 14.404322 13.659472 13.640131 13.640131 4.2427983 0.789548 0.016319 11.384800 10.611571 10.595252 10.595252 5.0201466 0.792612 0.013449 9.001667 8.222504 8.209055 8.209055 5.9399176 0.771343 0.010888 7.124918 6.364463 6.353575 6.353575 7.0282051 0.726937 0.008698 5.643716 4.925477 4.916779 4.916779 8.3158848 0.663754 0.006881 4.469891 3.813018 3.806137 3.806137 9.8394875 0.588290 0.005406 3.536185 2.953301 2.947895 2.947895 11.6422385 0.507620 0.004226 2.792060 2.288665 2.284439 2.284439 13.7752822 0.427975 0.003293 2.199192 1.774509 1.771216 1.771216 16.2991337 0.353915 0.002561 1.727822 1.376468 1.373908 1.373908 19.2853954 0.288137 0.001990 1.354249 1.068102 1.066112 1.066112 22.8187875 0.231735 0.001545 1.059250 0.829060 0.827515 0.827515 ============================= 20_11000 LDA results # Total energies # With solvated electron(s) -1517.80423875 # No solvated electrons -1517.73879040 # VEBE (eV) 1.78094 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.931521 (Ang) 4.726356 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.018305 -0.006253 16.910585 16.886027 16.892280 16.892280 0.0885483 0.023035 -0.007778 20.186791 20.155978 20.163756 20.163756 0.1047717 0.028885 -0.009605 23.763886 23.725396 23.735001 23.735001 0.1239675 0.036090 -0.011766 27.579910 27.532054 27.543820 27.543820 0.1466804 0.044934 -0.014275 31.569247 31.510038 31.524313 31.524313 0.1735546 0.055749 -0.017122 35.675365 35.602494 35.619616 35.619616 0.2053525 0.068921 -0.020248 39.857808 39.768639 39.788887 39.788887 0.2429764 0.084890 -0.023514 44.087124 43.978720 44.002234 44.002234 0.2874935 0.104140 -0.026664 48.323961 48.193157 48.219821 48.219821 0.3401670 0.127184 -0.029270 52.483572 52.327118 52.356388 52.356388 0.4024910 0.154529 -0.030687 56.395359 56.210143 56.240830 56.240830 0.4762337 0.186618 -0.030053 59.776202 59.559531 59.589584 59.589584 0.5634874 0.223730 -0.026385 62.238417 61.988302 62.014687 62.014687 0.6667272 0.265784 -0.018882 63.343951 63.059285 63.078167 63.078167 0.7888823 0.312103 -0.007376 62.701005 62.381526 62.388902 62.388902 0.9334181 0.361295 0.007211 60.085654 59.731570 59.724359 59.724359 1.1044352 0.411553 0.022799 55.557209 55.168455 55.145656 55.145656 1.3067854 0.461305 0.036739 49.512614 49.088048 49.051309 49.051309 1.5462093 0.509723 0.046854 42.615597 42.152728 42.105874 42.105874 1.8294995 0.556676 0.052197 35.600928 35.096449 35.044252 35.044252 2.1646930 0.602256 0.053069 29.062165 28.512978 28.459909 28.459909 2.5612993 0.646033 0.050466 23.344573 22.749006 22.698540 22.698540 3.0305702 0.686399 0.045550 18.563517 17.922668 17.877118 17.877118 3.5858190 0.720341 0.039406 14.683252 14.002317 13.962911 13.962911 4.2427983 0.743643 0.032948 11.592863 10.882168 10.849220 10.849220 5.0201466 0.751551 0.026840 9.156820 8.432108 8.405269 8.405269 5.9399176 0.740018 0.021457 7.243087 6.524526 6.503069 6.503069 7.0282051 0.707281 0.016936 5.736904 5.046558 5.029622 5.029622 8.3158848 0.654960 0.013259 4.545867 3.904165 3.890906 3.890906 9.8394875 0.587872 0.010329 3.599406 3.021864 3.011534 3.011534 11.6422385 0.512621 0.008028 2.844980 2.340387 2.332359 2.332359 13.7752822 0.435811 0.006236 2.243303 1.813728 1.807492 1.807492 16.2991337 0.362712 0.004844 1.764245 1.406378 1.401533 1.401533 19.2853954 0.296732 0.003765 1.383994 1.091027 1.087262 1.087262 22.8187875 0.239513 0.002927 1.083285 0.846699 0.843772 0.843772 ============================= 20_11000 B3LYP results # Total energies # With solvated electron(s) -1528.75201079 # No solvated electrons -1528.69806212 # VEBE (eV) 1.46802 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.382180 (Ang) 4.964834 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017985 -0.006232 16.974971 16.950754 16.956986 16.956986 0.0885483 0.022704 -0.007736 20.261509 20.231069 20.238805 20.238805 0.1047717 0.028553 -0.009526 23.849065 23.810986 23.820512 23.820512 0.1239675 0.035764 -0.011622 27.675416 27.628030 27.639652 27.639652 0.1466804 0.044595 -0.014024 31.674899 31.616280 31.630304 31.630304 0.1735546 0.055334 -0.016699 35.791290 35.719257 35.735956 35.735956 0.2053525 0.068284 -0.019564 39.984832 39.896984 39.916548 39.916548 0.2429764 0.083762 -0.022455 44.226968 44.120751 44.143206 44.143206 0.2874935 0.102085 -0.025095 48.478825 48.351645 48.376740 48.376740 0.3401670 0.123558 -0.027056 52.654532 52.503918 52.530974 52.530974 0.4024910 0.148471 -0.027731 56.579200 56.402998 56.430729 56.430729 0.4762337 0.177094 -0.026352 59.961143 59.757697 59.784049 59.784049 0.5634874 0.209654 -0.022099 62.400787 62.169034 62.191133 62.191133 0.6667272 0.246239 -0.014382 63.449235 63.188614 63.202996 63.202996 0.7888823 0.286624 -0.003245 62.711900 62.422031 62.425276 62.425276 0.9334181 0.330173 0.010269 59.975870 59.655966 59.645697 59.645697 1.1044352 0.376037 0.024140 55.324397 54.972500 54.948360 54.948360 1.3067854 0.423614 0.035997 49.181962 48.794345 48.758348 48.758348 1.5462093 0.472763 0.044040 42.230889 41.802166 41.758126 41.758126 1.8294995 0.523473 0.047660 35.208683 34.732870 34.685210 34.685210 2.1646930 0.575274 0.047353 28.698407 28.170486 28.123133 28.123133 2.5612993 0.626677 0.044173 23.029782 22.447278 22.403105 22.403105 3.0305702 0.674902 0.039238 18.304637 17.668973 17.629735 17.629735 3.5858190 0.715971 0.033515 14.478456 13.796000 13.762485 13.762485 4.2427983 0.745102 0.027747 11.435878 10.718523 10.690776 10.690776 5.0201466 0.757441 0.022436 9.039805 8.304801 8.282364 8.282364 5.9399176 0.749188 0.017837 7.158265 6.426914 6.409077 6.409077 7.0282051 0.718917 0.014018 5.677328 4.972429 4.958411 4.958411 8.3158848 0.668431 0.010934 4.505632 3.848136 3.837201 3.837201 9.8394875 0.602520 0.008491 3.573569 2.979541 2.971049 2.971049 11.6422385 0.527684 0.006580 2.829446 2.308341 2.301761 2.301761 13.7752822 0.450502 0.005096 2.234770 1.789364 1.784268 1.784268 16.2991337 0.376365 0.003949 1.760188 1.387771 1.383822 1.383822 19.2853954 0.308902 0.003062 1.382600 1.076759 1.073697 1.073697 22.8187875 0.249996 0.002375 1.083343 0.835722 0.833346 0.833346 ============================= 20_11000 BHLYP results # Total energies # With solvated electron(s) -1527.84774181 # No solvated electrons -1527.80353973 # VEBE (eV) 1.20280 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.201144 (Ang) 4.869034 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016360 -0.005455 16.983063 16.961248 16.966703 16.966703 0.0885483 0.020697 -0.006753 20.270864 20.243414 20.250167 20.250167 0.1047717 0.026088 -0.008288 23.859896 23.825520 23.833808 23.833808 0.1239675 0.032745 -0.010071 27.688196 27.645380 27.655451 27.655451 0.1466804 0.040900 -0.012096 31.690607 31.637611 31.649707 31.649707 0.1735546 0.050808 -0.014324 35.811718 35.746586 35.760910 35.760910 0.2053525 0.062723 -0.016673 40.012872 39.933476 39.950149 39.950149 0.2429764 0.076908 -0.018990 44.266716 44.170818 44.189808 44.189808 0.2874935 0.093611 -0.021029 48.535207 48.420567 48.441596 48.441596 0.3401670 0.113080 -0.022420 52.732137 52.596637 52.619057 52.619057 0.4024910 0.135574 -0.022646 56.680047 56.521827 56.544473 56.544473 0.4762337 0.161391 -0.021073 60.081598 59.899134 59.920207 59.920207 0.5634874 0.190882 -0.017045 62.528663 62.320736 62.337781 62.337781 0.6667272 0.224391 -0.010122 63.563109 63.328596 63.338718 63.338718 0.7888823 0.262086 -0.000433 62.784881 62.522362 62.522795 62.522795 0.9334181 0.303819 0.011050 59.984244 59.691475 59.680425 59.680425 1.1044352 0.349213 0.022570 55.257688 54.931045 54.908475 54.908475 1.3067854 0.397979 0.032141 49.048039 48.682201 48.650060 48.650060 1.5462093 0.450022 0.038328 42.052310 41.640616 41.602288 41.602288 1.8294995 0.505078 0.040730 35.013141 34.548793 34.508063 34.508063 2.1646930 0.562086 0.039863 28.509622 27.987399 27.947536 27.947536 2.5612993 0.618669 0.036691 22.862901 22.280923 22.244232 22.244232 3.0305702 0.671018 0.032203 18.166060 17.527245 17.495042 17.495042 3.5858190 0.714232 0.027222 14.367967 13.680957 13.653735 13.653735 4.2427983 0.743026 0.022347 11.349304 10.628625 10.606278 10.606278 5.0201466 0.752712 0.017955 8.971394 8.236637 8.218682 8.218682 5.9399176 0.740344 0.014212 7.102523 6.376391 6.362179 6.362179 7.0282051 0.705737 0.011140 5.630137 4.935539 4.924400 4.924400 8.3158848 0.651815 0.008676 4.464536 3.821397 3.812721 3.812721 9.8394875 0.584000 0.006730 3.537431 2.960161 2.953431 2.953431 11.6422385 0.508859 0.005209 2.797861 2.294211 2.289002 2.289002 13.7752822 0.432650 0.004030 2.207581 1.778961 1.774932 1.774932 16.2991337 0.360297 0.003118 1.737208 1.380028 1.376910 1.376910 19.2853954 0.294996 0.002414 1.363520 1.070937 1.068523 1.068523 22.8187875 0.238307 0.001870 1.067746 0.831308 0.829439 0.829439 ============================= 20_4000 HF results # Total energies # With solvated electron(s) -1520.45030628 # No solvated electrons -1520.40910875 # VEBE (eV) 1.12104 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.463871 (Ang) 3.949709 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014906 -0.002900 16.968826 16.951020 16.953920 16.953920 0.0885483 0.018997 -0.003496 20.252379 20.229886 20.233382 20.233382 0.1047717 0.024130 -0.004162 23.836493 23.808201 23.812363 23.812363 0.1239675 0.030521 -0.004888 27.659685 27.624276 27.629164 27.629164 0.1466804 0.038405 -0.005655 31.657813 31.613753 31.619408 31.619408 0.1735546 0.048026 -0.006437 35.777177 35.722714 35.729151 35.729151 0.2053525 0.059633 -0.007194 39.981587 39.914760 39.921954 39.921954 0.2429764 0.073476 -0.007865 44.246652 44.165311 44.173176 44.173176 0.2874935 0.089817 -0.008357 48.537079 48.438905 48.447262 48.447262 0.3401670 0.108972 -0.008522 52.767845 52.650351 52.658873 52.658873 0.4024910 0.131370 -0.008140 56.759241 56.619731 56.627871 56.627871 0.4762337 0.157641 -0.006906 60.206471 60.041924 60.048830 60.048830 0.5634874 0.188657 -0.004481 62.688513 62.495375 62.499856 62.499856 0.6667272 0.225424 -0.000628 63.731940 63.505888 63.506516 63.506516 0.7888823 0.268767 0.004578 62.925918 62.661729 62.657151 62.657151 0.9334181 0.318930 0.010593 60.062399 59.754062 59.743469 59.743469 1.1044352 0.375337 0.016490 55.254650 54.895803 54.879313 54.879313 1.3067854 0.436635 0.021286 48.970172 48.554823 48.533537 48.533537 1.5462093 0.500822 0.024332 41.925699 41.449209 41.424877 41.424877 1.8294995 0.565276 0.025471 34.869856 34.330051 34.304580 34.304580 2.1646930 0.626648 0.024952 28.374532 27.772836 27.747884 27.747884 2.5612993 0.680721 0.023215 22.747536 22.090030 22.066815 22.066815 3.0305702 0.722553 0.020728 18.069737 17.367912 17.347184 17.347184 3.5858190 0.747240 0.017905 14.282758 13.553423 13.535518 13.535518 4.2427983 0.751019 0.015065 11.265412 10.529458 10.514393 10.514393 5.0201466 0.732264 0.012423 8.881074 8.161233 8.148810 8.148810 5.9399176 0.692070 0.010083 7.002089 6.320102 6.310020 6.310020 7.0282051 0.634229 0.008080 5.520248 4.894099 4.886020 4.886020 8.3158848 0.564470 0.006408 4.349181 3.791119 3.784711 3.784711 9.8394875 0.489197 0.005045 3.422217 2.938064 2.933019 2.933019 11.6422385 0.414227 0.003955 2.688317 2.278045 2.274090 2.274090 13.7752822 0.343961 0.003096 2.107975 1.767109 1.764014 1.764014 16.2991337 0.281113 0.002422 1.650036 1.371345 1.368923 1.368923 19.2853954 0.226880 0.001895 1.289577 1.064592 1.062698 1.062698 22.8187875 0.181335 0.001482 1.006536 0.826682 0.825201 0.825201 ============================= 20_4000 MP2 results # Total energies # With solvated electron(s) -1524.52551250 # No solvated electrons -1524.47247221 # VEBE (eV) 1.44330 # Umax (Bohr) 6.776219 (Ang) 3.585819 Umax_fit (Bohr) 7.293002 (Ang) 3.859289 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015531 -0.003459 16.923567 16.904577 16.908036 16.908036 0.0885483 0.019752 -0.004220 20.192353 20.168381 20.172601 20.172601 0.1047717 0.025046 -0.005101 23.756678 23.726531 23.731632 23.731632 0.1239675 0.031646 -0.006106 27.553449 27.515697 27.521803 27.521803 0.1466804 0.039821 -0.007238 31.516583 31.469524 31.476762 31.476762 0.1735546 0.049869 -0.008493 35.590217 35.531855 35.540348 35.540348 0.2053525 0.062124 -0.009849 39.736077 39.664104 39.673953 39.673953 0.2429764 0.076956 -0.011260 43.928385 43.840169 43.851429 43.851429 0.2874935 0.094785 -0.012625 48.132193 48.024783 48.037408 48.037408 0.3401670 0.116109 -0.013754 52.266074 52.136211 52.149965 52.149965 0.4024910 0.141546 -0.014318 56.158996 56.003132 56.017450 56.017450 0.4762337 0.171871 -0.013830 59.521385 59.335684 59.349514 59.349514 0.5634874 0.207994 -0.011686 61.953549 61.733869 61.745555 61.745555 0.6667272 0.250780 -0.007354 63.005107 62.746973 62.754327 62.754327 0.7888823 0.300673 -0.000697 62.280756 61.979386 61.980083 61.980083 0.9334181 0.357277 0.007740 59.569524 59.219987 59.212247 59.212247 1.1044352 0.419215 0.016727 54.958258 54.555770 54.539043 54.539043 1.3067854 0.484375 0.024747 48.872172 48.412544 48.387797 48.387797 1.5462093 0.550284 0.030590 41.987911 41.468217 41.437627 41.437627 1.8294995 0.614295 0.033728 35.032760 34.452193 34.418465 34.418465 2.1646930 0.673522 0.034291 28.580120 27.940889 27.906598 27.906598 2.5612993 0.724529 0.032799 22.953928 22.262198 22.229399 22.229399 3.0305702 0.763190 0.029895 18.254168 17.520873 17.490978 17.490978 3.5858190 0.785190 0.026197 14.437192 13.678199 13.652002 13.652002 4.2427983 0.786987 0.022238 11.390360 10.625611 10.603373 10.603373 5.0201466 0.766767 0.018406 8.980726 8.232364 8.213959 8.213959 5.9399176 0.725160 0.014936 7.081408 6.371184 6.356248 6.356248 7.0282051 0.665484 0.011939 5.583626 4.930081 4.918142 4.918142 8.3158848 0.593237 0.009439 4.400054 3.816255 3.806816 3.806816 9.8394875 0.514912 0.007409 3.463160 2.955657 2.948248 2.948248 11.6422385 0.436599 0.005795 2.721275 2.290471 2.284676 2.284676 13.7752822 0.362987 0.004527 2.134457 1.775996 1.771469 1.771469 16.2991337 0.296994 0.003537 1.671242 1.377785 1.374248 1.374248 19.2853954 0.239930 0.002763 1.306484 1.069316 1.066554 1.066554 22.8187875 0.191923 0.002157 1.019951 0.830186 0.828028 0.828028 ============================= 20_4000 LDA results # Total energies # With solvated electron(s) -1517.78823358 # No solvated electrons -1517.70759193 # VEBE (eV) 2.19437 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.535967 (Ang) 3.987861 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.020149 -0.006533 16.909787 16.883105 16.889638 16.889638 0.0885483 0.025446 -0.008093 20.185729 20.152190 20.160283 20.160283 0.1047717 0.032018 -0.009951 23.762476 23.720507 23.730458 23.730458 0.1239675 0.040127 -0.012131 27.578046 27.525788 27.537919 27.537919 0.1466804 0.050074 -0.014646 31.566801 31.502081 31.516727 31.516727 0.1735546 0.062192 -0.017484 35.672181 35.592505 35.609989 35.609989 0.2053525 0.076851 -0.020585 39.853707 39.756271 39.776856 39.776856 0.2429764 0.094452 -0.023814 44.081906 43.963640 43.987454 43.987454 0.2874935 0.115429 -0.026914 48.317417 48.175074 48.201988 48.201988 0.3401670 0.140252 -0.029458 52.475510 52.305800 52.335258 52.335258 0.4024910 0.169430 -0.030789 56.385660 56.185441 56.216230 56.216230 0.4762337 0.203512 -0.030013 59.764949 59.531424 59.561437 59.561437 0.5634874 0.243011 -0.026110 62.226146 61.957025 61.983135 61.983135 0.6667272 0.288210 -0.018233 63.332098 63.025655 63.043888 63.043888 0.7888823 0.338825 -0.006199 62.692420 62.347396 62.353595 62.353595 0.9334181 0.393725 0.009055 60.084721 59.700051 59.690996 59.690996 1.1044352 0.451036 0.025419 55.568922 55.143305 55.117886 55.117886 1.3067854 0.508568 0.040182 49.540710 49.072324 49.032142 49.032142 1.5462093 0.564246 0.051038 42.660896 42.147688 42.096650 42.096650 1.8294995 0.616386 0.056893 35.660729 35.101236 35.044343 35.044343 2.1646930 0.663821 0.057982 29.130710 28.524871 28.466889 28.466889 2.5612993 0.705417 0.055350 23.414278 22.764211 22.708861 22.708861 3.0305702 0.739234 0.050252 18.626473 17.937491 17.887239 17.887239 3.5858190 0.762207 0.043830 14.732571 14.014194 13.970364 13.970364 4.2427983 0.770587 0.037021 11.623709 10.890143 10.853122 10.853122 5.0201466 0.760851 0.030491 9.166972 8.436611 8.406120 8.406120 5.9399176 0.730993 0.024634 7.233033 6.526674 6.502040 6.502040 7.0282051 0.681720 0.019618 5.709540 5.047438 5.027820 5.027820 8.3158848 0.616818 0.015463 4.505838 3.904482 3.889020 3.889020 9.8394875 0.542272 0.012110 3.552143 3.021982 3.009872 3.009872 11.6422385 0.464631 0.009458 2.795675 2.340502 2.331044 2.331044 13.7752822 0.389500 0.007384 2.196082 1.813966 1.806582 1.806582 16.2991337 0.320734 0.005770 1.721770 1.406806 1.401036 1.401036 19.2853954 0.260382 0.004511 1.347511 1.091640 1.087129 1.087129 22.8187875 0.209057 0.003526 1.052970 0.847439 0.843913 0.843913 ============================= 20_4000 B3LYP results # Total energies # With solvated electron(s) -1528.74431436 # No solvated electrons -1528.67668227 # VEBE (eV) 1.84036 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.769875 (Ang) 4.111639 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.020991 -0.007192 16.974510 16.946327 16.953519 16.953519 0.0885483 0.026560 -0.008907 20.260898 20.225431 20.234338 20.234338 0.1047717 0.033478 -0.010942 23.848251 23.803831 23.814773 23.814773 0.1239675 0.042010 -0.013311 27.674321 27.619000 27.632311 27.632311 0.1466804 0.052443 -0.016015 31.673423 31.604965 31.620980 31.620980 0.1735546 0.065081 -0.019011 35.789305 35.705213 35.724224 35.724224 0.2053525 0.080225 -0.022204 39.982191 39.879762 39.901966 39.901966 0.2429764 0.098163 -0.025407 44.223515 44.099945 44.125352 44.125352 0.2874935 0.119165 -0.028305 48.474430 48.326960 48.355265 48.355265 0.3401670 0.143483 -0.030420 52.649155 52.475252 52.505672 52.505672 0.4024910 0.171374 -0.031071 56.572986 56.370541 56.401612 56.401612 0.4762337 0.203144 -0.029395 59.954581 59.722042 59.751437 59.751437 0.5634874 0.239154 -0.024478 62.394956 62.131324 62.155802 62.155802 0.6667272 0.279716 -0.015670 63.446148 63.150762 63.166432 63.166432 0.7888823 0.324854 -0.003035 62.714839 62.386950 62.389985 62.389985 0.9334181 0.374078 0.012265 59.989267 59.627454 59.615189 59.615189 1.1044352 0.426437 0.028027 55.352720 54.954310 54.926283 54.926283 1.3067854 0.480780 0.041640 49.227806 48.788666 48.747026 48.747026 1.5462093 0.535869 0.051056 42.293499 41.808686 41.757630 41.757630 1.8294995 0.590266 0.055475 35.283786 34.748995 34.693520 34.693520 2.1646930 0.642211 0.055351 28.779118 28.192258 28.136907 28.136907 2.5612993 0.689369 0.051852 23.107975 22.470458 22.418606 22.418606 3.0305702 0.728526 0.046276 18.372276 17.690026 17.643750 17.643750 3.5858190 0.755735 0.039742 14.528751 13.812758 13.773016 13.773016 4.2427983 0.766944 0.033110 11.464228 10.730394 10.697284 10.697284 5.0201466 0.758840 0.026947 9.044336 8.312444 8.285496 8.285496 5.9399176 0.729894 0.021553 7.139905 6.431564 6.410011 6.410011 7.0282051 0.681268 0.017021 5.639495 4.975249 4.958227 4.958227 8.3158848 0.616995 0.013324 4.453587 3.849917 3.836592 3.836592 9.8394875 0.543096 0.010376 3.513467 2.980747 2.970370 2.970370 11.6422385 0.466045 0.008066 2.767243 2.309264 2.301198 2.301198 13.7752822 0.391352 0.006274 2.175287 1.790209 1.783935 1.783935 16.2991337 0.322825 0.004888 1.706597 1.388659 1.383772 1.383772 19.2853954 0.262518 0.003813 1.336429 1.077723 1.073910 1.073910 22.8187875 0.211087 0.002976 1.044841 0.836730 0.833754 0.833754 ============================= 20_4000 BHLYP results # Total energies # With solvated electron(s) -1527.83912143 # No solvated electrons -1527.78090332 # VEBE (eV) 1.58420 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.517118 (Ang) 3.977886 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.020061 -0.006745 16.983397 16.956591 16.963336 16.963336 0.0885483 0.025427 -0.008338 20.271260 20.237495 20.245833 20.245833 0.1047717 0.032103 -0.010217 23.860348 23.818028 23.828245 23.828245 0.1239675 0.040343 -0.012393 27.688685 27.635949 27.648342 27.648342 0.1466804 0.050420 -0.014852 31.691099 31.625827 31.640679 31.640679 0.1735546 0.062604 -0.017547 35.812157 35.732006 35.749553 35.749553 0.2053525 0.077161 -0.020371 40.013192 39.915660 39.936031 39.936031 0.2429764 0.094327 -0.023135 44.266849 44.149387 44.172522 44.172522 0.2874935 0.114305 -0.025539 48.535121 48.395277 48.420816 48.420816 0.3401670 0.137286 -0.027133 52.731897 52.567478 52.594611 52.594611 0.4024910 0.163492 -0.027298 56.679921 56.489131 56.516429 56.516429 0.4762337 0.193235 -0.025279 60.082206 59.863692 59.888971 59.888971 0.5634874 0.226979 -0.020307 62.531211 62.283925 62.304232 62.304232 0.6667272 0.265252 -0.011890 63.569682 63.292540 63.304430 63.304430 0.7888823 0.308416 -0.000209 62.798685 62.490060 62.490269 62.490269 0.9334181 0.356394 0.013582 60.009397 59.666585 59.653003 59.653003 1.1044352 0.408595 0.027447 55.298081 54.916933 54.889486 54.889486 1.3067854 0.464060 0.039084 49.105513 48.680537 48.641453 48.641453 1.5462093 0.521487 0.046775 42.125322 41.650610 41.603835 41.603835 1.8294995 0.579079 0.049942 35.096708 34.567571 34.517629 34.517629 2.1646930 0.634379 0.049103 28.596266 28.010990 27.961887 27.961887 2.5612993 0.684091 0.045381 22.944015 22.305305 22.259924 22.259924 3.0305702 0.724062 0.039980 18.233278 17.549196 17.509216 17.509216 3.5858190 0.749790 0.033924 14.414442 13.698576 13.664652 13.664652 4.2427983 0.757290 0.027960 11.370773 10.641443 10.613483 10.613483 5.0201466 0.744015 0.022552 8.966756 8.245294 8.222742 8.222742 5.9399176 0.709662 0.017912 7.073779 6.382029 6.364117 6.364117 7.0282051 0.656635 0.014075 5.581799 4.939240 4.925164 4.925164 8.3158848 0.589783 0.010980 4.402716 3.823913 3.812933 3.812933 9.8394875 0.515332 0.008529 3.468758 2.961955 2.953426 2.953426 11.6422385 0.439453 0.006616 2.728425 2.295588 2.288972 2.288972 13.7752822 0.367112 0.005136 2.142116 1.780141 1.775005 1.775005 16.2991337 0.301558 0.003994 1.678713 1.381148 1.377154 1.377154 19.2853954 0.244404 0.003111 1.313344 1.072051 1.068941 1.068941 22.8187875 0.196006 0.002424 1.025987 0.832405 0.829981 0.829981 ============================= 20_5000 HF results # Total energies # With solvated electron(s) -1520.47011655 # No solvated electrons -1520.43418223 # VEBE (eV) 0.97782 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.557636 (Ang) 5.057681 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010009 -0.001528 16.967382 16.955845 16.957373 16.957373 0.0885483 0.012760 -0.001817 20.250594 20.236017 20.237834 20.237834 0.1047717 0.016221 -0.002128 23.834303 23.815954 23.818082 23.818082 0.1239675 0.020545 -0.002455 27.657018 27.634018 27.636473 27.636473 0.1466804 0.025905 -0.002793 31.654582 31.625884 31.628677 31.628677 0.1735546 0.032492 -0.003134 35.773275 35.737649 35.740783 35.740783 0.2053525 0.040511 -0.003471 39.976861 39.932879 39.936350 39.936350 0.2429764 0.050189 -0.003789 44.240873 44.186895 44.190684 44.190684 0.2874935 0.061782 -0.004058 48.529884 48.464044 48.468102 48.468102 0.3401670 0.075612 -0.004210 52.758650 52.678828 52.683038 52.683038 0.4024910 0.092108 -0.004112 56.747115 56.650895 56.655007 56.655007 0.4762337 0.111865 -0.003544 60.189954 60.074545 60.078089 60.078089 0.5634874 0.135667 -0.002224 62.665360 62.527469 62.529693 62.529693 0.6667272 0.164405 0.000089 63.698818 63.534502 63.534413 63.534413 0.7888823 0.198855 0.003405 62.878333 62.682883 62.679478 62.679478 0.9334181 0.239445 0.007356 59.995538 59.763449 59.756093 59.756093 1.1044352 0.286197 0.011249 55.165737 54.890789 54.879540 54.879540 1.3067854 0.338912 0.014368 48.861312 48.536768 48.522400 48.522400 1.5462093 0.397285 0.016284 41.804457 41.423456 41.407172 41.407172 1.8294995 0.460686 0.016952 34.746664 34.302930 34.285978 34.285978 2.1646930 0.527617 0.016572 28.259639 27.748594 27.732022 27.732022 2.5612993 0.595129 0.015428 22.649919 22.070218 22.054790 22.054790 3.0305702 0.658507 0.013800 17.997184 17.352477 17.338677 17.338677 3.5858190 0.711572 0.011945 14.241397 13.541770 13.529825 13.529825 4.2427983 0.747642 0.010077 11.258448 10.520883 10.510806 10.510806 5.0201466 0.761073 0.008339 8.907742 8.155007 8.146669 8.146669 5.9399176 0.748900 0.006802 7.057649 6.315550 6.308749 6.308749 7.0282051 0.711876 0.005484 5.597088 4.890696 4.885212 4.885212 8.3158848 0.654340 0.004378 4.438487 3.788525 3.784147 3.784147 9.8394875 0.582996 0.003466 3.515593 2.936063 2.932596 2.932596 11.6422385 0.505203 0.002726 2.778946 2.276470 2.273744 2.273744 13.7752822 0.427474 0.002135 2.191162 1.765823 1.763688 1.763688 16.2991337 0.354615 0.001667 1.723194 1.370246 1.368579 1.368579 19.2853954 0.289521 0.001299 1.351844 1.063622 1.062323 1.062323 22.8187875 0.233433 0.001011 1.058239 0.825818 0.824806 0.824806 ============================= 20_5000 MP2 results # Total energies # With solvated electron(s) -1524.54691372 # No solvated electrons -1524.50203593 # VEBE (eV) 1.22119 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.787704 (Ang) 4.650251 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011863 -0.002365 16.923114 16.908886 16.911251 16.911251 0.0885483 0.015074 -0.002873 20.191814 20.173867 20.176740 20.176740 0.1047717 0.019100 -0.003457 23.756044 23.733487 23.736944 23.736944 0.1239675 0.024127 -0.004121 27.552711 27.524463 27.528584 27.528584 0.1466804 0.030371 -0.004869 31.515724 31.480484 31.485353 31.485353 0.1735546 0.038084 -0.005701 35.589203 35.545418 35.551119 35.551119 0.2053525 0.047557 -0.006614 39.734837 39.680666 39.687280 39.687280 0.2429764 0.059127 -0.007583 43.926775 43.860065 43.867648 43.867648 0.2874935 0.073191 -0.008548 48.129946 48.048207 48.056755 48.056755 0.3401670 0.090228 -0.009376 52.262725 52.163121 52.172497 52.172497 0.4024910 0.110829 -0.009820 56.153776 56.033127 56.042947 56.042947 0.4762337 0.135711 -0.009495 59.513055 59.367849 59.377344 59.377344 0.5634874 0.165701 -0.007906 61.940157 61.766550 61.774456 61.774456 0.6667272 0.201576 -0.004613 62.983652 62.777463 62.782076 62.782076 0.7888823 0.243783 0.000489 62.247028 62.003734 62.003245 62.003245 0.9334181 0.292162 0.006916 59.518822 59.233576 59.226660 59.226660 1.1044352 0.345988 0.013623 54.887699 54.555334 54.541711 54.541711 1.3067854 0.404327 0.019410 48.783613 48.398696 48.379286 48.379286 1.5462093 0.466339 0.023425 41.888653 41.445739 41.422314 41.422314 1.8294995 0.531114 0.025408 34.932917 34.427211 34.401803 34.401803 2.1646930 0.597070 0.025557 28.489306 27.917793 27.892236 27.892236 2.5612993 0.661265 0.024273 22.879865 22.242873 22.218600 22.218600 3.0305702 0.719068 0.022005 18.202662 17.505599 17.483594 17.483594 3.5858190 0.764520 0.019197 14.411914 13.666591 13.647394 13.647394 4.2427983 0.791379 0.016241 11.392190 10.617052 10.600811 10.600811 5.0201466 0.794673 0.013424 9.007404 8.226155 8.212732 8.212732 5.9399176 0.772278 0.010905 7.128031 6.366658 6.355753 6.355753 7.0282051 0.725806 0.008746 5.643778 4.926718 4.917972 4.917972 8.3158848 0.660314 0.006946 4.467079 3.813711 3.806765 3.806765 9.8394875 0.582932 0.005477 3.531164 2.953709 2.948232 2.948232 11.6422385 0.501092 0.004297 2.785745 2.288949 2.284653 2.284653 13.7752822 0.421079 0.003360 2.192482 1.774762 1.771403 1.771403 16.2991337 0.347297 0.002622 1.721412 1.376737 1.374115 1.374115 19.2853954 0.282202 0.002043 1.348554 1.068396 1.066352 1.066352 22.8187875 0.226661 0.001591 1.054439 0.829368 0.827777 0.827777 ============================= 20_5000 LDA results # Total energies # With solvated electron(s) -1517.81393863 # No solvated electrons -1517.74373940 # VEBE (eV) 1.91022 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.665002 (Ang) 4.585320 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017081 -0.005546 16.909936 16.887309 16.892855 16.892855 0.0885483 0.021526 -0.006882 20.185991 20.157583 20.164465 20.164465 0.1047717 0.027030 -0.008479 23.762903 23.727394 23.735873 23.735873 0.1239675 0.033819 -0.010364 27.578704 27.534521 27.544885 27.544885 0.1466804 0.042157 -0.012553 31.567766 31.513056 31.525609 31.525609 0.1735546 0.052352 -0.015041 35.673530 35.606137 35.621178 35.621178 0.2053525 0.064757 -0.017785 39.855503 39.772961 39.790746 39.790746 0.2429764 0.079777 -0.020674 44.084176 43.983725 44.004399 44.004399 0.2874935 0.097863 -0.023491 48.320114 48.198760 48.222251 48.222251 0.3401670 0.119511 -0.025858 52.478456 52.333087 52.358945 52.358945 0.4024910 0.145247 -0.027185 56.388457 56.216025 56.243210 56.243210 0.4762337 0.175595 -0.026659 59.766805 59.564551 59.591210 59.591210 0.5634874 0.210993 -0.023337 62.225555 61.991225 62.014562 62.014562 0.6667272 0.251602 -0.016434 63.326324 63.058288 63.074722 63.074722 0.7888823 0.297017 -0.005789 62.677052 62.374246 62.380035 62.380035 0.9334181 0.346120 0.007697 60.054212 59.715789 59.708092 59.708092 1.1044352 0.397332 0.022047 55.519083 55.143798 55.121751 55.121751 1.3067854 0.449232 0.034817 49.472195 49.057780 49.022963 49.022963 1.5462093 0.501004 0.044061 42.580248 42.123305 42.079244 42.079244 1.8294995 0.552382 0.048977 35.577462 35.074057 35.025080 35.025080 2.1646930 0.603133 0.049840 29.053400 28.500107 28.450267 28.450267 2.5612993 0.652264 0.047506 23.348917 22.744159 22.696653 22.696653 3.0305702 0.697289 0.042987 18.576740 17.922438 17.879451 17.879451 3.5858190 0.734027 0.037274 14.700286 14.003533 13.966259 13.966259 4.2427983 0.757146 0.031241 11.608894 10.882989 10.851748 10.851748 5.0201466 0.761465 0.025531 9.167959 8.432025 8.406494 8.406494 5.9399176 0.743646 0.020502 7.246924 6.523780 6.503278 6.503278 7.0282051 0.703544 0.016273 5.732828 5.045557 5.029284 5.029284 8.3158848 0.644543 0.012819 4.534918 3.903194 3.890375 3.890375 9.8394875 0.572664 0.010051 3.583676 3.021063 3.011013 3.011013 11.6422385 0.494905 0.007861 2.826859 2.339815 2.331954 2.331954 13.7752822 0.417618 0.006143 2.224871 1.813397 1.807253 1.807253 16.2991337 0.345505 0.004800 1.746971 1.406266 1.401466 1.401466 19.2853954 0.281359 0.003749 1.368696 1.091085 1.087337 1.087337 22.8187875 0.226323 0.002926 1.070265 0.846868 0.843942 0.843942 ============================= 20_5000 B3LYP results # Total energies # With solvated electron(s) -1528.76642428 # No solvated electrons -1528.70683792 # VEBE (eV) 1.62143 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.059045 (Ang) 4.793838 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017142 -0.005745 16.973929 16.951042 16.956787 16.956787 0.0885483 0.021658 -0.007118 20.260212 20.231436 20.238554 20.238554 0.1047717 0.027260 -0.008751 23.847453 23.811442 23.820193 23.820193 0.1239675 0.034171 -0.010659 27.673412 27.628582 27.639241 27.639241 0.1466804 0.042639 -0.012846 31.672406 31.616921 31.629767 31.629767 0.1735546 0.052935 -0.015288 35.788183 35.719960 35.735248 35.735248 0.2053525 0.065349 -0.017915 39.980955 39.897691 39.915606 39.915606 0.2429764 0.080180 -0.020584 44.222131 44.121367 44.141951 44.141951 0.2874935 0.097734 -0.023049 48.472807 48.352024 48.375073 48.375073 0.3401670 0.118317 -0.024917 52.647096 52.503862 52.528779 52.528779 0.4024910 0.142242 -0.025615 56.570105 56.402248 56.427863 56.427863 0.4762337 0.169845 -0.024392 59.950151 59.755914 59.780306 59.780306 0.5634874 0.201455 -0.020433 62.387602 62.165714 62.186147 62.186147 0.6667272 0.237298 -0.013135 63.433370 63.182937 63.196072 63.196072 0.7888823 0.277289 -0.002535 62.692584 62.412760 62.415295 62.415295 0.9334181 0.320929 0.010340 59.952417 59.641828 59.631488 59.631488 1.1044352 0.367506 0.023522 55.297432 54.953448 54.929926 54.929926 1.3067854 0.416555 0.034755 49.154800 48.773000 48.738245 48.738245 1.5462093 0.468025 0.042376 42.209070 41.783421 41.741045 41.741045 1.8294995 0.521898 0.045848 35.197084 34.721034 34.675186 34.675186 2.1646930 0.577529 0.045628 28.698548 28.166647 28.121019 28.121019 2.5612993 0.633019 0.042667 23.039744 22.449392 22.406725 22.406725 3.0305702 0.684866 0.037984 18.320676 17.673794 17.635810 17.635810 3.5858190 0.728067 0.032500 14.496405 13.800838 13.768338 13.768338 4.2427983 0.756784 0.026952 11.451824 10.721992 10.695040 10.695040 5.0201466 0.765644 0.021841 9.050479 8.306676 8.284835 8.284835 5.9399176 0.751319 0.017418 7.161493 6.427592 6.410174 6.410174 7.0282051 0.713759 0.013743 5.672437 4.972421 4.958678 4.958678 8.3158848 0.656423 0.010767 4.493486 3.847830 3.837063 3.837063 9.8394875 0.585370 0.008399 3.556142 2.979172 2.970773 2.970773 11.6422385 0.507652 0.006538 2.809154 2.308040 2.301502 2.301502 13.7752822 0.429739 0.005087 2.213850 1.789197 1.784110 1.784110 16.2991337 0.356520 0.003958 1.740316 1.387755 1.383797 1.383797 19.2853954 0.291000 0.003081 1.364790 1.076871 1.073790 1.073790 22.8187875 0.234511 0.002398 1.068033 0.835920 0.833521 0.833521 ============================= 20_5000 BHLYP results # Total energies # With solvated electron(s) -1527.86052956 # No solvated electrons -1527.81024791 # VEBE (eV) 1.36823 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.029703 (Ang) 4.778311 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015711 -0.005095 16.982336 16.961530 16.966625 16.966625 0.0885483 0.019887 -0.006298 20.269963 20.243778 20.250076 20.250076 0.1047717 0.025081 -0.007718 23.858780 23.825981 23.833699 23.833699 0.1239675 0.031497 -0.009366 27.686812 27.645949 27.655315 27.655315 0.1466804 0.039362 -0.011238 31.688886 31.638286 31.649524 31.649524 0.1735546 0.048917 -0.013303 35.809567 35.747347 35.760650 35.760650 0.2053525 0.060410 -0.015491 40.010174 39.934273 39.949764 39.949764 0.2429764 0.074092 -0.017670 44.263323 44.171561 44.189231 44.189231 0.2874935 0.090210 -0.019615 48.530944 48.421119 48.440734 48.440734 0.3401670 0.109021 -0.020981 52.726807 52.596805 52.617786 52.617786 0.4024910 0.130805 -0.021276 56.673440 56.521359 56.542635 56.542635 0.4762337 0.155912 -0.019867 60.073479 59.897700 59.917567 59.917567 0.5634874 0.184770 -0.016085 62.518713 62.317858 62.333943 62.333943 0.6667272 0.217808 -0.009471 63.550791 63.323512 63.332983 63.332983 0.7888823 0.255275 -0.000136 62.769367 62.513956 62.514092 62.514092 0.9334181 0.297092 0.010956 59.964786 59.678650 59.667694 59.667694 1.1044352 0.342971 0.022074 55.234786 54.913889 54.891815 54.891815 1.3067854 0.392729 0.031299 49.024693 48.663263 48.631964 48.631964 1.5462093 0.446373 0.037284 42.033536 41.624447 41.587163 41.587163 1.8294995 0.503672 0.039664 35.003276 34.539268 34.499604 34.499604 2.1646930 0.563490 0.038916 28.509916 27.985342 27.946426 27.946426 2.5612993 0.623214 0.035921 22.871580 22.284287 22.248366 22.248366 3.0305702 0.678556 0.031603 18.179918 17.532965 17.501362 17.501362 3.5858190 0.723871 0.026756 14.383667 13.686552 13.659796 13.659796 4.2427983 0.753039 0.021991 11.363881 10.632833 10.610842 10.610842 5.0201466 0.760862 0.017694 8.982419 8.239251 8.221557 8.221557 5.9399176 0.744583 0.014035 7.108313 6.377765 6.363730 6.363730 7.0282051 0.704906 0.011030 5.630020 4.936144 4.925114 4.925114 8.3158848 0.645940 0.008616 4.458924 3.821600 3.812984 3.812984 9.8394875 0.574095 0.006703 3.527587 2.960196 2.953492 2.953492 11.6422385 0.496449 0.005205 2.785461 2.294217 2.289012 2.289012 13.7752822 0.419282 0.004039 2.194261 1.779019 1.774979 1.774979 16.2991337 0.347221 0.003136 1.724254 1.380169 1.377033 1.377033 19.2853954 0.283033 0.002436 1.351753 1.071156 1.068720 1.068720 22.8187875 0.227871 0.001893 1.057556 0.831578 0.829685 0.829685 ============================= 21_13000 HF results # Total energies # With solvated electron(s) -1596.48056572 # No solvated electrons -1596.45033778 # VEBE (eV) 0.82254 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.421667 (Ang) 5.514907 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008576 -0.001241 17.815438 17.805621 17.806862 17.806862 0.0885483 0.010951 -0.001465 21.262756 21.250340 21.251805 21.251805 0.1047717 0.013944 -0.001703 25.025592 25.009945 25.011648 25.011648 0.1239675 0.017692 -0.001947 29.039377 29.019738 29.021685 29.021685 0.1466804 0.022346 -0.002191 33.236737 33.212200 33.214391 33.214391 0.1735546 0.028077 -0.002427 37.561247 37.530743 37.533170 37.533170 0.2053525 0.035068 -0.002649 41.974821 41.937104 41.939753 41.939753 0.2429764 0.043518 -0.002848 46.451703 46.405337 46.408185 46.408185 0.2874935 0.053659 -0.003005 50.954595 50.897931 50.900936 50.900936 0.3401670 0.065781 -0.003070 55.393842 55.324991 55.328061 55.328061 0.4024910 0.080273 -0.002951 59.580192 59.496968 59.499919 59.499919 0.4762337 0.097684 -0.002482 63.192828 63.092662 63.095144 63.095144 0.5634874 0.118759 -0.001445 65.788628 65.668424 65.669869 65.669869 0.6667272 0.144386 0.000354 66.869184 66.725152 66.724798 66.724798 0.7888823 0.175433 0.002948 66.001833 65.829348 65.826400 65.826400 0.9334181 0.212540 0.006084 62.967808 62.761352 62.755268 62.755268 1.1044352 0.256017 0.009252 57.888202 57.641437 57.632185 57.632185 1.3067854 0.305929 0.011887 51.259087 50.965045 50.953158 50.953158 1.5462093 0.362156 0.013610 43.839234 43.490688 43.477078 43.477078 1.8294995 0.424246 0.014313 36.418949 36.009016 35.994703 35.994703 2.1646930 0.491047 0.014091 29.600315 29.123359 29.109268 29.109268 2.5612993 0.560237 0.013164 23.706800 23.159727 23.146563 23.146563 3.0305702 0.627913 0.011789 18.823008 18.206884 18.195095 18.195095 3.5858190 0.688524 0.010206 14.886100 14.207782 14.197576 14.197576 4.2427983 0.735441 0.008606 11.765277 11.038442 11.029836 11.029836 5.0201466 0.762225 0.007113 9.311751 8.556639 8.549526 8.549526 5.9399176 0.764305 0.005795 7.385550 6.627040 6.621245 6.621245 7.0282051 0.740372 0.004669 5.867929 5.132225 5.127556 5.127556 8.3158848 0.692864 0.003728 4.664948 3.975811 3.972084 3.972084 9.8394875 0.627340 0.002954 3.705698 3.081312 3.078358 3.078358 11.6422385 0.551065 0.002326 2.937879 2.389140 2.386814 2.386814 13.7752822 0.471363 0.001824 2.322778 1.853239 1.851416 1.851416 16.2991337 0.394284 0.001426 1.830946 1.438088 1.436662 1.436662 19.2853954 0.323913 0.001113 1.439094 1.116295 1.115181 1.115181 22.8187875 0.262369 0.000869 1.128231 0.866731 0.865863 0.865863 ============================= 21_13000 MP2 results # Total energies # With solvated electron(s) -1600.76257969 # No solvated electrons -1600.72442231 # VEBE (eV) 1.03832 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.785567 (Ang) 5.178297 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010622 -0.002175 17.768828 17.756031 17.758206 17.758206 0.0885483 0.013501 -0.002644 21.200873 21.184728 21.187372 21.187372 0.1047717 0.017117 -0.003182 24.943215 24.922916 24.926098 24.926098 0.1239675 0.021634 -0.003793 28.929603 28.904176 28.907969 28.907969 0.1466804 0.027248 -0.004479 33.090634 33.058907 33.063386 33.063386 0.1735546 0.034190 -0.005238 37.367621 37.328193 37.333431 37.333431 0.2053525 0.042722 -0.006062 41.720305 41.671521 41.677583 41.677583 0.2429764 0.053155 -0.006929 46.121494 46.061410 46.068339 46.068339 0.2874935 0.065854 -0.007779 50.534279 50.460646 50.468425 50.468425 0.3401670 0.081261 -0.008496 54.872830 54.783073 54.791569 54.791569 0.4024910 0.099924 -0.008868 58.957072 58.848280 58.857148 58.857148 0.4762337 0.122524 -0.008562 62.482259 62.351173 62.359735 62.359735 0.5634874 0.149855 -0.007161 65.027749 64.870733 64.877894 64.877894 0.6667272 0.182721 -0.004279 66.119362 65.932362 65.936641 65.936641 0.7888823 0.221682 0.000198 65.340639 65.119155 65.118957 65.118957 0.9334181 0.266827 0.005900 62.469476 62.208549 62.202649 62.202649 1.1044352 0.317736 0.011962 57.598872 57.293098 57.281136 57.281136 1.3067854 0.373761 0.017332 51.180241 50.823812 50.806480 50.806480 1.5462093 0.434286 0.021193 43.930251 43.517158 43.495965 43.495965 1.8294995 0.498651 0.023202 36.616986 36.141537 36.118335 36.118335 2.1646930 0.565723 0.023447 29.844223 29.301947 29.278500 29.278500 2.5612993 0.633267 0.022281 23.952095 23.341109 23.318828 23.318828 3.0305702 0.697430 0.020164 19.044575 18.367309 18.347145 18.347145 3.5858190 0.752668 0.017547 15.073489 14.338368 14.320821 14.320821 4.2427983 0.792402 0.014801 11.916609 11.139008 11.124207 11.124207 5.0201466 0.810426 0.012194 9.429302 8.631069 8.618876 8.618876 5.9399176 0.802679 0.009875 7.473367 6.680562 6.670687 6.670687 7.0282051 0.768646 0.007900 5.930753 5.170007 5.162107 5.162107 8.3158848 0.711700 0.006265 4.707708 4.002273 3.996008 3.996008 9.8394875 0.638219 0.004936 3.733162 3.099879 3.094943 3.094943 11.6422385 0.555930 0.003871 2.954341 2.402283 2.398411 2.398411 13.7752822 0.472178 0.003027 2.331806 1.862655 1.859628 1.859628 16.2991337 0.392702 0.002364 1.835261 1.444922 1.442559 1.442559 19.2853954 0.321142 0.001844 1.440615 1.121317 1.119473 1.119473 22.8187875 0.259195 0.001438 1.128220 0.870463 0.869025 0.869025 ============================= 21_13000 LDA results # Total energies # With solvated electron(s) -1593.69595033 # No solvated electrons -1593.62953403 # VEBE (eV) 1.80728 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.546183 (Ang) 5.051621 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.018125 -0.006486 17.756780 17.732169 17.738655 17.738655 0.0885483 0.022764 -0.008076 21.196972 21.166132 21.174208 21.174208 0.1047717 0.028485 -0.009985 24.953136 24.914666 24.924651 24.924651 0.1239675 0.035519 -0.012244 28.960218 28.912455 28.924699 28.924699 0.1466804 0.044144 -0.014872 33.149320 33.090304 33.105176 33.105176 0.1735546 0.054691 -0.017857 37.461070 37.388522 37.406379 37.406379 0.2053525 0.067550 -0.021137 41.852959 41.764272 41.785409 41.785409 0.2429764 0.083171 -0.024568 46.294006 46.186267 46.210835 46.210835 0.2874935 0.102050 -0.027882 50.742794 50.612862 50.640744 50.640744 0.3401670 0.124701 -0.030636 55.110181 54.954844 54.985480 54.985480 0.4024910 0.151612 -0.032166 59.216807 59.033029 59.065195 59.065195 0.4762337 0.183153 -0.031588 62.765042 62.550301 62.581889 62.581889 0.5634874 0.219468 -0.027904 65.347294 65.099922 65.127826 65.127826 0.6667272 0.260290 -0.020292 66.502863 66.222281 66.242573 66.242573 0.7888823 0.304748 -0.008568 65.819517 65.506201 65.514769 65.514769 0.9334181 0.351350 0.006376 63.061777 62.716803 62.710427 62.710427 1.1044352 0.398363 0.022483 58.293058 57.917178 57.894695 57.894695 1.3067854 0.444498 0.037097 51.933140 51.525739 51.488642 51.488642 1.5462093 0.489353 0.047932 44.682183 44.240762 44.192830 44.192830 1.8294995 0.533331 0.053850 37.312862 36.833381 36.779531 36.779531 2.1646930 0.577159 0.054984 30.447258 29.925083 29.870099 29.870099 2.5612993 0.621058 0.052303 24.446208 23.877453 23.825150 23.825150 3.0305702 0.663863 0.047081 19.429907 18.813125 18.766044 18.766044 3.5858190 0.702509 0.040545 15.360602 14.698638 14.658093 14.658093 4.2427983 0.732170 0.033713 12.121833 11.423376 11.389663 11.389663 5.0201466 0.747143 0.027302 9.571136 8.851295 8.823993 8.823993 5.9399176 0.742409 0.021706 7.569446 6.848743 6.827037 6.827037 7.0282051 0.715416 0.017051 5.995652 5.297287 5.280236 5.280236 8.3158848 0.667258 0.013299 4.752110 4.098151 4.084852 4.084852 9.8394875 0.602562 0.010334 3.764287 3.172058 3.161724 3.161724 11.6422385 0.528093 0.008022 2.976872 2.456801 2.448779 2.448779 13.7752822 0.450849 0.006233 2.348713 1.904097 1.897865 1.897865 16.2991337 0.376559 0.004852 1.848369 1.476662 1.471810 1.471810 19.2853954 0.309006 0.003783 1.451012 1.145789 1.142006 1.142006 22.8187875 0.250088 0.002953 1.136558 0.889423 0.886470 0.886470 ============================= 21_13000 B3LYP results # Total energies # With solvated electron(s) -1605.19073048 # No solvated electrons -1605.13664993 # VEBE (eV) 1.47161 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.084102 (Ang) 5.336275 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017218 -0.006211 17.823484 17.800055 17.806266 17.806266 0.0885483 0.021700 -0.007716 21.274299 21.244883 21.252599 21.252599 0.1047717 0.027246 -0.009508 25.041171 25.004417 25.013925 25.013925 0.1239675 0.034072 -0.011609 29.058757 29.013076 29.024685 29.024685 0.1466804 0.042428 -0.014021 33.258100 33.201651 33.215672 33.215672 0.1735546 0.052590 -0.016712 37.580139 37.510837 37.527549 37.527549 0.2053525 0.064859 -0.019600 41.983093 41.898634 41.918234 41.918234 0.2429764 0.079556 -0.022520 46.436921 46.334845 46.357365 46.357365 0.2874935 0.097001 -0.025198 50.900722 50.778523 50.803721 50.803721 0.3401670 0.117503 -0.027207 55.284219 55.139509 55.166716 55.166716 0.4024910 0.141336 -0.027946 59.403617 59.234335 59.262281 59.262281 0.4762337 0.168721 -0.026651 62.952412 62.757040 62.783691 62.783691 0.5634874 0.199790 -0.022517 65.510682 65.288375 65.310892 65.310892 0.6667272 0.234508 -0.014953 66.606512 66.357051 66.372004 66.372004 0.7888823 0.272545 -0.003988 65.824882 65.548349 65.552337 65.552337 0.9334181 0.313254 0.009391 62.941887 62.638024 62.628633 62.628633 1.1044352 0.355944 0.023251 58.045872 57.713179 57.689928 57.689928 1.3067854 0.400333 0.035281 51.585095 51.220043 51.184762 51.184762 1.5462093 0.446701 0.043650 44.278783 43.875732 43.832082 43.832082 1.8294995 0.495560 0.047614 36.902330 36.454384 36.406770 36.406770 2.1646930 0.547074 0.047519 30.067054 29.567499 29.519980 29.519980 2.5612993 0.600453 0.044366 24.117969 23.561882 23.517516 23.517516 3.0305702 0.653399 0.039326 19.161484 18.547411 18.508085 18.508085 3.5858190 0.701843 0.033450 15.150768 14.482375 14.448925 14.448925 4.2427983 0.740185 0.027546 11.964449 11.251810 11.224264 11.224264 5.0201466 0.762252 0.022148 9.457933 8.717829 8.695681 8.695681 5.9399176 0.762860 0.017518 7.491729 6.746387 6.728870 6.728870 7.0282051 0.739497 0.013711 5.945297 5.219511 5.205800 5.205800 8.3158848 0.693383 0.010666 4.722039 4.039321 4.028656 4.028656 9.8394875 0.629271 0.008269 3.748586 3.127585 3.119315 3.119315 11.6422385 0.554086 0.006405 2.970775 2.423094 2.416689 2.416689 13.7752822 0.475079 0.004965 2.348547 1.878433 1.873468 1.873468 16.2991337 0.398311 0.003855 1.851474 1.457018 1.453163 1.453163 19.2853954 0.327919 0.002998 1.455601 1.130680 1.127682 1.127682 22.8187875 0.266105 0.002335 1.141529 0.877759 0.875424 0.875424 ============================= 21_13000 BHLYP results # Total energies # With solvated electron(s) -1604.24045476 # No solvated electrons -1604.19661425 # VEBE (eV) 1.19296 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.045027 (Ang) 5.315597 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015073 -0.005182 17.831568 17.811313 17.816495 17.816495 0.0885483 0.019054 -0.006415 21.283615 21.258146 21.264561 21.264561 0.1047717 0.023998 -0.007874 25.051924 25.020052 25.027926 25.027926 0.1239675 0.030096 -0.009570 29.071421 29.031755 29.041325 29.041325 0.1466804 0.037567 -0.011495 33.273674 33.224612 33.236107 33.236107 0.1735546 0.046643 -0.013618 37.600468 37.540207 37.553825 37.553825 0.2053525 0.057570 -0.015858 42.011169 41.937741 41.953599 41.953599 0.2429764 0.070591 -0.018074 46.476980 46.388315 46.406389 46.406389 0.2874935 0.085952 -0.020032 50.957863 50.851879 50.871911 50.871911 0.3401670 0.103891 -0.021381 55.363167 55.237895 55.259276 55.259276 0.4024910 0.124651 -0.021637 59.506394 59.360106 59.381743 59.381743 0.4762337 0.148506 -0.020192 63.075114 62.906416 62.926608 62.926608 0.5634874 0.175764 -0.016426 65.640473 65.448283 65.464709 65.464709 0.6667272 0.206727 -0.009919 66.720963 66.504317 66.514236 66.514236 0.7888823 0.241566 -0.000776 65.895988 65.653646 65.654422 65.654422 0.9334181 0.280237 0.010113 62.945167 62.675043 62.664930 62.664930 1.1044352 0.322601 0.021130 57.970834 57.669363 57.648233 57.648233 1.3067854 0.368704 0.030416 51.440393 51.102105 51.071689 51.071689 1.5462093 0.418838 0.036582 44.088242 43.705986 43.669404 43.669404 1.8294995 0.473180 0.039141 36.694971 36.260932 36.221791 36.221791 2.1646930 0.531241 0.038477 29.867720 29.374956 29.336479 29.336479 2.5612993 0.591337 0.035465 23.942667 23.386795 23.351330 23.351330 3.0305702 0.650200 0.031089 19.017273 18.398162 18.367073 18.367073 3.5858190 0.702887 0.026198 15.037918 14.361229 14.335031 14.335031 4.2427983 0.743250 0.021419 11.879030 11.157199 11.135780 11.135780 5.0201466 0.765076 0.017135 9.394091 8.646150 8.629015 8.629015 5.9399176 0.763708 0.013514 7.443483 6.693290 6.679775 6.679775 7.0282051 0.737554 0.010566 5.907732 5.180745 5.170179 5.170179 8.3158848 0.688755 0.008217 4.691751 4.011212 4.002995 4.002995 9.8394875 0.622674 0.006371 3.723502 3.107199 3.100828 3.100828 11.6422385 0.546430 0.004934 2.949708 2.408212 2.403278 2.403278 13.7752822 0.467177 0.003822 2.330804 1.867449 1.863627 1.863627 16.2991337 0.390758 0.002965 1.836600 1.448806 1.445842 1.445842 19.2853954 0.321080 0.002303 1.443246 1.124468 1.122165 1.122165 22.8187875 0.260155 0.001791 1.131379 0.873015 0.871224 0.871224 ============================= 21_17000 HF results # Total energies # With solvated electron(s) -1596.50246488 # No solvated electrons -1596.47199886 # VEBE (eV) 0.82902 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.132801 (Ang) 5.362045 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008830 -0.001377 17.818111 17.807904 17.809281 17.809281 0.0885483 0.011252 -0.001645 21.266160 21.253263 21.254908 21.254908 0.1047717 0.014298 -0.001938 25.029918 25.013682 25.015620 25.015620 0.1239675 0.018107 -0.002252 29.044862 29.024503 29.026755 29.026755 0.1466804 0.022838 -0.002582 33.243671 33.218251 33.220833 33.220833 0.1735546 0.028669 -0.002923 37.569971 37.538379 37.541302 37.541302 0.2053525 0.035798 -0.003267 41.985723 41.946658 41.949925 41.949925 0.2429764 0.044450 -0.003600 46.465204 46.417154 46.420754 46.420754 0.2874935 0.054883 -0.003894 50.971106 50.912329 50.916223 50.916223 0.3401670 0.067420 -0.004084 55.413700 55.342196 55.346280 55.346280 0.4024910 0.082483 -0.004049 59.603548 59.517016 59.521065 59.521065 0.4762337 0.100643 -0.003590 63.219471 63.115238 63.118828 63.118828 0.5634874 0.122634 -0.002450 65.817685 65.692601 65.695051 65.695051 0.6667272 0.149286 -0.000404 66.898714 66.749024 66.749428 66.749428 0.7888823 0.181338 0.002574 66.028513 65.849749 65.847175 65.847175 0.9334181 0.219234 0.006166 62.987329 62.774261 62.768095 62.768095 1.1044352 0.263099 0.009745 57.896993 57.643639 57.633894 57.633894 1.3067854 0.312927 0.012638 51.256620 50.956331 50.943693 50.943693 1.5462093 0.368698 0.014422 43.828719 43.474443 43.460021 43.460021 1.8294995 0.430181 0.015032 36.405513 35.990364 35.975332 35.975332 2.1646930 0.496416 0.014654 29.588380 29.106618 29.091964 29.091964 2.5612993 0.565057 0.013573 23.698584 23.147100 23.133527 23.133527 3.0305702 0.631871 0.012072 18.818452 18.198653 18.186581 18.186581 3.5858190 0.690787 0.010389 14.883545 14.203147 14.192758 14.192758 4.2427983 0.734782 0.008714 11.762326 11.036258 11.027544 11.027544 5.0201466 0.757451 0.007173 9.306130 8.555852 8.548680 8.548680 5.9399176 0.754761 0.005825 7.375838 6.626903 6.621077 6.621077 7.0282051 0.726283 0.004683 5.853932 5.132333 5.127650 5.127650 8.3158848 0.675350 0.003733 4.647613 3.975995 3.972262 3.972262 9.8394875 0.608091 0.002952 3.686653 3.081514 3.078562 3.078562 11.6422385 0.531820 0.002320 2.918842 2.389342 2.387023 2.387023 13.7752822 0.453455 0.001815 2.305075 1.853435 1.851619 1.851619 16.2991337 0.378455 0.001418 1.815308 1.438271 1.436853 1.436853 19.2853954 0.310396 0.001106 1.425747 1.116457 1.115351 1.115351 22.8187875 0.251087 0.000863 1.117093 0.866868 0.866006 0.866006 ============================= 21_17000 MP2 results # Total energies # With solvated electron(s) -1600.79149901 # No solvated electrons -1600.75259470 # VEBE (eV) 1.05864 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.219823 (Ang) 4.878918 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010981 -0.002293 17.771301 17.758027 17.760320 17.760320 0.0885483 0.013937 -0.002799 21.204009 21.187273 21.190072 21.190072 0.1047717 0.017639 -0.003389 24.947183 24.926155 24.929544 24.929544 0.1239675 0.022263 -0.004064 28.934617 28.908290 28.912354 28.912354 0.1466804 0.028015 -0.004831 33.096960 33.064114 33.068945 33.068945 0.1735546 0.035137 -0.005690 37.375580 37.334753 37.340443 37.340443 0.2053525 0.043920 -0.006632 41.730283 41.679731 41.686363 41.686363 0.2429764 0.054702 -0.007632 46.133930 46.071596 46.079228 46.079228 0.2874935 0.067891 -0.008623 50.549652 50.473138 50.481761 50.481761 0.3401670 0.083974 -0.009470 54.891610 54.798166 54.807636 54.807636 0.4024910 0.103537 -0.009936 58.979632 58.866159 58.876095 58.876095 0.4762337 0.127282 -0.009650 62.508698 62.371766 62.381416 62.381416 0.5634874 0.155990 -0.008149 65.057579 64.893440 64.901589 64.901589 0.6667272 0.190383 -0.005015 66.151020 65.955622 65.960637 65.960637 0.7888823 0.230869 -0.000149 65.371053 65.140035 65.140184 65.140184 0.9334181 0.277313 0.005994 62.494316 62.222997 62.217003 62.217003 1.1044352 0.329094 0.012410 57.614221 57.297537 57.285127 57.285127 1.3067854 0.385479 0.017928 51.184995 50.817444 50.799516 50.799516 1.5462093 0.445916 0.021710 43.927021 43.502815 43.481105 43.481105 1.8294995 0.509855 0.023497 36.610452 36.124094 36.100597 36.100597 2.1646930 0.576140 0.023504 29.838493 29.285857 29.262353 29.262353 2.5612993 0.642214 0.022162 23.948958 23.328906 23.306744 23.306744 3.0305702 0.703583 0.019942 19.043175 18.359534 18.339592 18.339592 3.5858190 0.754008 0.017271 15.071040 14.334303 14.317032 14.317032 4.2427983 0.786673 0.014508 11.909631 11.137466 11.122958 11.122958 5.0201466 0.795940 0.011914 9.414945 8.630919 8.619005 8.619005 5.9399176 0.779050 0.009625 7.450422 6.680998 6.671372 6.671372 7.0282051 0.737075 0.007688 5.899985 5.170598 5.162910 5.162910 8.3158848 0.674690 0.006089 4.671453 4.002851 3.996762 3.996762 9.8394875 0.598886 0.004790 3.694495 3.100400 3.095609 3.095609 11.6422385 0.517211 0.003752 2.916202 2.402742 2.398990 2.398990 13.7752822 0.436267 0.002930 2.296396 1.863059 1.860129 1.860129 16.2991337 0.360859 0.002286 1.803848 1.445275 1.442989 1.442989 19.2853954 0.293828 0.001783 1.413664 1.121618 1.119836 1.119836 22.8187875 0.236332 0.001390 1.105657 0.870715 0.869325 0.869325 ============================= 21_17000 LDA results # Total energies # With solvated electron(s) -1593.72629449 # No solvated electrons -1593.66278254 # VEBE (eV) 1.72825 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.900835 (Ang) 4.710117 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016528 -0.005616 17.757691 17.735547 17.741163 17.741163 0.0885483 0.020793 -0.006991 21.198234 21.170450 21.177441 21.177441 0.1047717 0.026068 -0.008641 24.954876 24.920167 24.928808 24.928808 0.1239675 0.032569 -0.010596 28.962592 28.919427 28.930023 28.930023 0.1466804 0.040558 -0.012874 33.152515 33.099083 33.111957 33.111957 0.1735546 0.050346 -0.015469 37.465297 37.399482 37.414951 37.414951 0.2053525 0.062299 -0.018337 41.858443 41.777807 41.796144 41.796144 0.2429764 0.076843 -0.021356 46.300963 46.202764 46.224120 46.224120 0.2874935 0.094455 -0.024300 50.751409 50.632654 50.656954 50.656954 0.3401670 0.115656 -0.026781 55.120579 54.978142 55.004923 55.004923 0.4024910 0.140979 -0.028204 59.228999 59.059816 59.088020 59.088020 0.4762337 0.170916 -0.027755 62.778829 62.580158 62.607913 62.607913 0.5634874 0.205821 -0.024502 65.362028 65.131705 65.156207 65.156207 0.6667272 0.245735 -0.017666 66.517027 66.253626 66.271292 66.271292 0.7888823 0.290139 -0.007083 65.830294 65.533072 65.540155 65.540155 0.9334181 0.337861 0.006368 63.065351 62.733858 62.727490 62.727490 1.1044352 0.387382 0.020723 58.286483 57.919824 57.899101 57.899101 1.3067854 0.437465 0.033531 51.916984 51.513050 51.479519 51.479519 1.5462093 0.487551 0.042819 44.661311 44.216579 44.173760 44.173760 1.8294995 0.537618 0.047745 37.294245 36.804372 36.756627 36.756627 2.1646930 0.587650 0.048576 30.436691 29.897617 29.849041 29.849041 2.5612993 0.636798 0.046194 24.446122 23.855518 23.809324 23.809324 3.0305702 0.682554 0.041650 19.438880 18.797976 18.756326 18.756326 3.5858190 0.720643 0.035957 15.374290 14.689604 14.653647 14.653647 4.2427983 0.745798 0.029980 12.134722 11.418904 11.388924 11.388924 5.0201466 0.753053 0.024355 9.578426 8.849728 8.825373 8.825373 5.9399176 0.739102 0.019431 7.568428 6.848757 6.829326 6.829326 7.0282051 0.703402 0.015321 5.986122 5.298042 5.282720 5.282720 8.3158848 0.648612 0.011991 4.735824 4.099203 4.087212 4.087212 9.8394875 0.580064 0.009344 3.743912 3.173192 3.163848 3.163848 11.6422385 0.504386 0.007268 2.955016 2.457898 2.450630 2.450630 13.7752822 0.427934 0.005655 2.327365 1.905085 1.899431 1.899431 16.2991337 0.355671 0.004405 1.828766 1.477501 1.473096 1.473096 19.2853954 0.290732 0.003436 1.433764 1.146468 1.143032 1.143032 22.8187875 0.234569 0.002683 1.121840 0.889954 0.887271 0.887271 ============================= 21_17000 B3LYP results # Total energies # With solvated electron(s) -1605.21747315 # No solvated electrons -1605.16398827 # VEBE (eV) 1.45540 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.341790 (Ang) 4.943461 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016292 -0.005586 17.824953 17.803075 17.808661 17.808661 0.0885483 0.020558 -0.006936 21.276223 21.248729 21.255665 21.255665 0.1047717 0.025848 -0.008545 25.043692 25.009299 25.017844 25.017844 0.1239675 0.032372 -0.010432 29.062050 29.019246 29.029678 29.029678 0.1466804 0.040372 -0.012601 33.262376 33.209403 33.222004 33.222004 0.1735546 0.050119 -0.015027 37.585648 37.520502 37.535529 37.535529 0.2053525 0.061908 -0.017642 41.990115 41.910565 41.928207 41.928207 0.2429764 0.076058 -0.020301 46.445754 46.349395 46.369696 46.369696 0.2874935 0.092894 -0.022762 50.911659 50.796003 50.818765 50.818765 0.3401670 0.112750 -0.024639 55.297516 55.160127 55.184766 55.184766 0.4024910 0.135959 -0.025372 59.419438 59.258107 59.283479 59.283479 0.4762337 0.162844 -0.024237 62.970710 62.783629 62.807866 62.807866 0.5634874 0.193693 -0.020450 65.530946 65.316803 65.337253 65.337253 0.6667272 0.228656 -0.013432 66.627318 66.385230 66.398662 66.398662 0.7888823 0.267583 -0.003206 65.843438 65.572649 65.575855 65.575855 0.9334181 0.309936 0.009242 62.954274 62.653580 62.644338 62.644338 1.1044352 0.355040 0.022013 58.048815 57.715788 57.693775 57.693775 1.3067854 0.402546 0.032903 51.578544 51.208901 51.175998 51.175998 1.5462093 0.452583 0.040281 44.266752 43.854450 43.814169 43.814169 1.8294995 0.505351 0.043611 36.890834 36.429094 36.385483 36.385483 2.1646930 0.560441 0.043338 30.060976 29.543873 29.500535 29.500535 2.5612993 0.616162 0.040409 24.119032 23.543279 23.502870 23.502870 3.0305702 0.669050 0.035842 19.167930 18.534722 18.498880 18.498880 3.5858190 0.713994 0.030540 15.158320 14.474866 14.444326 14.444326 4.2427983 0.745130 0.025213 11.967978 11.248061 11.222848 11.222848 5.0201466 0.757172 0.020336 9.453223 8.716387 8.696051 8.696051 5.9399176 0.746784 0.016144 7.476778 6.746139 6.729995 6.729995 7.0282051 0.713577 0.012686 5.920680 5.219790 5.207104 5.207104 8.3158848 0.660392 0.009904 4.690297 4.039809 4.029906 4.029906 9.8394875 0.592666 0.007701 3.713109 3.128144 3.120443 3.120443 11.6422385 0.517088 0.005978 2.934761 2.423652 2.417674 2.417674 13.7752822 0.440105 0.004642 2.314406 1.878942 1.874300 1.874300 16.2991337 0.366833 0.003609 1.820676 1.457451 1.453842 1.453842 19.2853954 0.300597 0.002809 1.428815 1.131028 1.128218 1.128218 22.8187875 0.243026 0.002189 1.118862 0.878025 0.875836 0.875836 ============================= 21_17000 BHLYP results # Total energies # With solvated electron(s) -1604.26681768 # No solvated electrons -1604.22262918 # VEBE (eV) 1.20243 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.389857 (Ang) 4.968897 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014690 -0.004854 17.833553 17.814009 17.818863 17.818863 0.0885483 0.018574 -0.006012 21.286170 21.261584 21.267596 21.267596 0.1047717 0.023401 -0.007383 25.055209 25.024425 25.031808 25.031808 0.1239675 0.029365 -0.008980 29.075640 29.037295 29.046275 29.046275 0.1466804 0.036683 -0.010797 33.279074 33.231594 33.242391 33.242391 0.1735546 0.045593 -0.012809 37.607346 37.548944 37.561753 37.561753 0.2053525 0.056351 -0.014945 42.019866 41.948570 41.963515 41.963515 0.2429764 0.069222 -0.017075 46.487875 46.401578 46.418653 46.418653 0.2874935 0.084478 -0.018982 50.971341 50.867881 50.886863 50.886863 0.3401670 0.102401 -0.020335 55.379581 55.256845 55.277180 55.277180 0.4024910 0.123291 -0.020663 59.525980 59.382026 59.402689 59.402689 0.4762337 0.147494 -0.019366 63.097843 62.930983 62.950349 62.950349 0.5634874 0.175396 -0.015813 65.665768 65.474559 65.490372 65.490372 0.6667272 0.207357 -0.009566 66.747249 66.530326 66.539892 66.539892 0.7888823 0.243553 -0.000720 65.920271 65.675998 65.676718 65.676718 0.9334181 0.283870 0.009820 62.963327 62.689277 62.679457 62.679457 1.1044352 0.328050 0.020409 57.979369 57.671728 57.651319 57.651319 1.3067854 0.376030 0.029206 51.438884 51.092060 51.062854 51.062854 1.5462093 0.428014 0.034901 44.080142 43.687029 43.652128 43.652128 1.8294995 0.484047 0.037132 36.685649 36.238734 36.201602 36.201602 2.1646930 0.543336 0.036356 29.861548 29.354568 29.318212 29.318212 2.5612993 0.603610 0.033441 23.941210 23.371041 23.337600 23.337600 3.0305702 0.660733 0.029295 19.019076 18.387638 18.358343 18.358343 3.5858190 0.708952 0.024687 15.039415 14.355150 14.330463 14.330463 4.2427983 0.741925 0.020192 11.875989 11.154256 11.134064 11.134064 5.0201466 0.754222 0.016170 9.383120 8.645069 8.628898 8.628898 5.9399176 0.742787 0.012773 7.423138 6.693123 6.680351 6.680351 7.0282051 0.707863 0.010003 5.878811 5.180951 5.170948 5.170948 8.3158848 0.652998 0.007792 4.656756 4.011550 4.003758 4.003758 9.8394875 0.584136 0.006048 3.685662 3.107575 3.101527 3.101527 11.6422385 0.508151 0.004688 2.912049 2.408586 2.403898 2.403898 13.7752822 0.431413 0.003634 2.295574 1.867794 1.864161 1.864161 16.2991337 0.358840 0.002820 1.805126 1.449106 1.446286 1.446286 19.2853954 0.293547 0.002192 1.416070 1.124715 1.122523 1.122523 22.8187875 0.237001 0.001706 1.108504 0.873208 0.871502 0.871502 ============================= 21_3000 HF results # Total energies # With solvated electron(s) -1596.47214396 # No solvated electrons -1596.44622042 # VEBE (eV) 0.70542 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.444089 (Ang) 6.055949 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007294 -0.000951 17.813438 17.805193 17.806144 17.806144 0.0885483 0.009319 -0.001115 21.260211 21.249777 21.250892 21.250892 0.1047717 0.011873 -0.001287 25.022360 25.009200 25.010487 25.010487 0.1239675 0.015077 -0.001458 29.035285 29.018750 29.020208 29.020208 0.1466804 0.019068 -0.001622 33.231577 33.210887 33.212509 33.212509 0.1735546 0.023997 -0.001777 37.554772 37.528998 37.530775 37.530775 0.2053525 0.030034 -0.001919 41.966750 41.934797 41.936716 41.936716 0.2429764 0.037369 -0.002044 46.441734 46.402321 46.404365 46.404365 0.2874935 0.046226 -0.002140 50.942425 50.894059 50.896199 50.896199 0.3401670 0.056882 -0.002179 55.379204 55.320143 55.322322 55.322322 0.4024910 0.069712 -0.002087 59.562907 59.491108 59.493195 59.493195 0.4762337 0.085234 -0.001736 63.172865 63.085895 63.087631 63.087631 0.5634874 0.104148 -0.000946 65.766166 65.661072 65.662018 65.662018 0.6667272 0.127289 0.000447 66.844652 66.717810 66.717363 66.717363 0.7888823 0.155513 0.002480 65.975894 65.822861 65.820381 65.820381 0.9334181 0.189521 0.004961 62.941135 62.756575 62.751614 62.751614 1.1044352 0.229799 0.007498 57.861015 57.638714 57.631216 57.631216 1.3067854 0.276663 0.009657 51.230792 50.963786 50.954129 50.954129 1.5462093 0.330289 0.011128 43.808845 43.489684 43.478556 43.478556 1.8294995 0.390552 0.011792 36.386100 36.007340 35.995548 35.995548 2.1646930 0.456725 0.011683 29.565882 29.120840 29.109157 29.109157 2.5612993 0.527064 0.010958 23.672815 23.156709 23.145751 23.145751 3.0305702 0.598332 0.009834 18.792319 18.203821 18.193987 18.193987 3.5858190 0.665500 0.008525 14.861976 14.205001 14.196476 14.196476 4.2427983 0.722009 0.007200 11.750884 11.036075 11.028875 11.028875 5.0201466 0.760803 0.005967 9.309519 8.554683 8.548716 8.548716 5.9399176 0.775987 0.004876 7.396553 6.625441 6.620565 6.620565 7.0282051 0.764527 0.003940 5.891517 5.130931 5.126991 5.126991 8.3158848 0.727227 0.003154 4.698848 3.974774 3.971621 3.971621 9.8394875 0.668546 0.002502 3.746538 3.080494 3.077992 3.077992 11.6422385 0.595376 0.001973 2.981916 2.388512 2.386540 2.386540 13.7752822 0.515367 0.001549 2.366587 1.852768 1.851220 1.851220 16.2991337 0.435377 0.001213 1.871897 1.437733 1.436520 1.436520 19.2853954 0.360495 0.000948 1.475562 1.116015 1.115067 1.115067 22.8187875 0.293761 0.000740 1.159518 0.866497 0.865757 0.865757 ============================= 21_3000 MP2 results # Total energies # With solvated electron(s) -1600.75146218 # No solvated electrons -1600.71878954 # VEBE (eV) 0.88907 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.713871 (Ang) 5.669534 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009033 -0.001707 17.766507 17.755767 17.757474 17.757474 0.0885483 0.011487 -0.002070 21.197932 21.184375 21.186445 21.186445 0.1047717 0.014574 -0.002484 24.939497 24.922439 24.924923 24.924923 0.1239675 0.018437 -0.002951 28.924915 28.903527 28.906478 28.906478 0.1466804 0.023254 -0.003472 33.084743 33.058017 33.061489 33.061489 0.1735546 0.029229 -0.004049 37.360247 37.326969 37.331018 37.331018 0.2053525 0.036607 -0.004676 41.711124 41.669841 41.674517 41.674517 0.2429764 0.045674 -0.005340 46.110142 46.059128 46.064468 46.064468 0.2874935 0.056778 -0.005998 50.520376 50.457600 50.463598 50.463598 0.3401670 0.070339 -0.006563 54.856012 54.779110 54.785673 54.785673 0.4024910 0.086882 -0.006869 58.937053 58.843302 58.850171 58.850171 0.4762337 0.107060 -0.006653 62.458903 62.345190 62.351843 62.351843 0.5634874 0.131639 -0.005573 65.001157 64.863945 64.869518 64.869518 0.6667272 0.161419 -0.003311 66.089955 65.925225 65.928536 65.928536 0.7888823 0.197031 0.000232 65.309182 65.112383 65.112151 65.112151 0.9334181 0.238751 0.004772 62.436892 62.202913 62.198141 62.198141 1.1044352 0.286480 0.009636 57.565776 57.288932 57.279296 57.279296 1.3067854 0.339956 0.014011 51.146548 50.820603 50.806592 50.806592 1.5462093 0.398916 0.017250 43.895538 43.513872 43.496622 43.496622 1.8294995 0.462989 0.019040 36.581441 36.137492 36.118452 36.118452 2.1646930 0.531361 0.019389 29.809176 29.297204 29.277815 29.277815 2.5612993 0.602270 0.018540 23.919875 23.336145 23.317605 23.317605 3.0305702 0.672434 0.016854 19.018184 18.362604 18.345750 18.345750 3.5858190 0.736698 0.014715 15.056206 14.334223 14.319508 14.319508 4.2427983 0.788336 0.012445 11.911407 11.135516 11.123071 11.123071 5.0201466 0.820232 0.010279 9.438144 8.628192 8.617912 8.617912 5.9399176 0.826699 0.008346 7.496581 6.678227 6.669881 6.669881 7.0282051 0.805295 0.006692 5.966750 5.168147 5.161455 5.161455 8.3158848 0.757749 0.005317 4.753255 4.000824 3.995506 3.995506 9.8394875 0.689545 0.004196 3.784122 3.098774 3.094578 3.094578 11.6422385 0.608389 0.003295 3.006552 2.401458 2.398163 2.398163 13.7752822 0.522322 0.002580 2.381794 1.862053 1.859472 1.859472 16.2991337 0.438169 0.002017 1.880633 1.444481 1.442464 1.442464 19.2853954 0.360705 0.001576 1.480114 1.120985 1.119409 1.119409 22.8187875 0.292556 0.001230 1.161528 0.870201 0.868972 0.868972 ============================= 21_3000 LDA results # Total energies # With solvated electron(s) -1593.68206530 # No solvated electrons -1593.62208953 # VEBE (eV) 1.63202 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.322679 (Ang) 5.462524 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016711 -0.006061 17.754751 17.731979 17.738040 17.738040 0.0885483 0.020960 -0.007558 21.194386 21.165868 21.173426 21.173426 0.1047717 0.026195 -0.009360 24.949851 24.914296 24.923656 24.923656 0.1239675 0.032630 -0.011498 28.956060 28.911932 28.923430 28.923430 0.1466804 0.040530 -0.013990 33.144083 33.089563 33.103553 33.103553 0.1735546 0.050217 -0.016826 37.454513 37.387470 37.404296 37.404296 0.2053525 0.062081 -0.019948 41.844814 41.762785 41.782733 41.782733 0.2429764 0.076583 -0.023217 46.283987 46.184187 46.207404 46.207404 0.2874935 0.094236 -0.026380 50.730619 50.610003 50.636383 50.636383 0.3401670 0.115587 -0.029017 55.095619 54.951015 54.980032 54.980032 0.4024910 0.141147 -0.030505 59.199727 59.028075 59.058580 59.058580 0.4762337 0.171308 -0.030021 62.745501 62.544172 62.574193 62.574193 0.5634874 0.206213 -0.026642 65.325624 65.092769 65.119411 65.119411 0.6667272 0.245600 -0.019613 66.479773 66.214560 66.234173 66.234173 0.7888823 0.288648 -0.008767 65.796114 65.498699 65.507466 65.507466 0.9334181 0.334017 0.005078 63.039339 62.710400 62.705322 62.705322 1.1044352 0.380257 0.020050 58.272452 57.912245 57.892195 57.892195 1.3067854 0.426404 0.033723 51.914310 51.521629 51.487906 51.487906 1.5462093 0.472248 0.043981 44.664516 44.236249 44.192268 44.192268 1.8294995 0.518188 0.049733 37.296244 36.827789 36.778056 36.778056 2.1646930 0.564966 0.051043 30.432649 29.918726 29.867683 29.867683 2.5612993 0.613147 0.048749 24.435498 23.871100 23.822351 23.822351 3.0305702 0.662116 0.043990 19.425527 18.807401 18.763411 18.763411 3.5858190 0.709077 0.037906 15.364998 14.693827 14.655921 14.655921 4.2427983 0.748790 0.031478 12.136784 11.419472 11.387994 11.387994 5.0201466 0.774377 0.025416 9.597109 8.848149 8.822733 8.822733 5.9399176 0.779180 0.020126 7.605266 6.846212 6.826085 6.826085 7.0282051 0.759131 0.015744 6.038667 5.295280 5.279536 5.279536 8.3158848 0.714479 0.012234 4.798849 4.096604 4.084370 4.084370 9.8394875 0.649855 0.009481 3.811278 3.170905 3.161424 3.161424 11.6422385 0.572674 0.007349 3.021289 2.455964 2.448615 2.448615 13.7752822 0.490880 0.005707 2.388664 1.903491 1.897784 1.897784 16.2991337 0.411141 0.004442 1.882902 1.476203 1.471761 1.471761 19.2853954 0.337995 0.003463 1.479944 1.145413 1.141949 1.141949 22.8187875 0.273844 0.002703 1.160233 0.889092 0.886389 0.886389 ============================= 21_3000 B3LYP results # Total energies # With solvated electron(s) -1605.17923753 # No solvated electrons -1605.13101604 # VEBE (eV) 1.31217 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.996607 (Ang) 5.819151 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015768 -0.005791 17.821290 17.799731 17.805522 17.805522 0.0885483 0.019857 -0.007203 21.271513 21.244453 21.251656 21.251656 0.1047717 0.024915 -0.008889 25.037645 25.003841 25.012730 25.012730 0.1239675 0.031141 -0.010870 29.054309 29.012298 29.023168 29.023168 0.1466804 0.038770 -0.013149 33.252511 33.200592 33.213741 33.213741 0.1735546 0.048067 -0.015696 37.573153 37.509390 37.525086 37.525086 0.2053525 0.059328 -0.018434 41.974420 41.896658 41.915092 41.915092 0.2429764 0.072875 -0.021207 46.426251 46.332169 46.353376 46.353376 0.2874935 0.089038 -0.023756 50.887749 50.774955 50.798711 50.798711 0.3401670 0.108142 -0.025679 55.268684 55.134863 55.160542 55.160542 0.4024910 0.130479 -0.026413 59.385376 59.228484 59.254897 59.254897 0.4762337 0.156278 -0.025254 62.931514 62.749982 62.775236 62.775236 0.5634874 0.185672 -0.021454 65.487464 65.280338 65.301792 65.301792 0.6667272 0.218630 -0.014479 66.581691 66.348582 66.363061 66.363061 0.7888823 0.254871 -0.004361 65.799569 65.540337 65.544698 65.544698 0.9334181 0.293894 0.007999 62.917355 62.631460 62.623461 62.623461 1.1044352 0.335261 0.020848 58.022962 57.708549 57.687701 57.687701 1.3067854 0.378988 0.032086 51.563691 51.216789 51.184703 51.184703 1.5462093 0.425578 0.040022 44.258158 43.872602 43.832580 43.832580 1.8294995 0.475623 0.043921 36.882202 36.450500 36.406579 36.406579 2.1646930 0.529400 0.044036 30.048231 29.562867 29.518831 29.518831 2.5612993 0.586480 0.041244 24.102246 23.557010 23.515766 23.515766 3.0305702 0.645127 0.036615 19.151320 18.542808 18.506193 18.506193 3.5858190 0.701653 0.031139 15.148857 14.478343 14.447204 14.447204 4.2427983 0.750290 0.025602 11.973122 11.248434 11.222832 11.222832 5.0201466 0.783939 0.020528 9.478465 8.715055 8.694527 8.694527 5.9399176 0.795861 0.016182 7.523809 6.744129 6.727947 6.727947 7.0282051 0.781846 0.012621 5.986923 5.217698 5.205077 5.205077 8.3158848 0.741838 0.009786 4.769952 4.037900 4.028114 4.028114 9.8394875 0.680107 0.007568 3.799043 3.126504 3.118936 3.118936 11.6422385 0.603874 0.005852 3.020318 2.422297 2.416445 2.416445 13.7752822 0.521205 0.004533 2.394524 1.877851 1.873318 1.873318 16.2991337 0.439182 0.003519 1.892241 1.456578 1.453059 1.453059 19.2853954 0.362883 0.002737 1.490468 1.130322 1.127585 1.127585 22.8187875 0.295222 0.002131 1.170536 0.877445 0.875315 0.875315 ============================= 21_3000 BHLYP results # Total energies # With solvated electron(s) -1604.22953069 # No solvated electrons -1604.19124590 # VEBE (eV) 1.04178 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.996786 (Ang) 5.819246 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013473 -0.004718 17.829278 17.811087 17.815805 17.815805 0.0885483 0.017026 -0.005848 21.280712 21.257838 21.263686 21.263686 0.1047717 0.021437 -0.007189 25.048253 25.019627 25.026816 25.026816 0.1239675 0.026883 -0.008750 29.066796 29.031163 29.039913 29.039913 0.1466804 0.033562 -0.010528 33.267869 33.223779 33.234307 33.234307 0.1735546 0.041692 -0.012492 37.593218 37.539034 37.551526 37.551526 0.2053525 0.051507 -0.014570 42.002172 41.936095 41.950665 41.950665 0.2429764 0.063247 -0.016632 46.465912 46.386033 46.402665 46.402665 0.2874935 0.077160 -0.018465 50.944400 50.848775 50.867240 50.867240 0.3401670 0.093492 -0.019746 55.347028 55.233790 55.253536 55.253536 0.4024910 0.112499 -0.020033 59.487406 59.354874 59.374907 59.374907 0.4762337 0.134461 -0.018775 63.053287 62.900051 62.918826 62.918826 0.5634874 0.159695 -0.015406 65.616092 65.440991 65.456397 65.456397 0.6667272 0.188516 -0.009547 66.694664 66.496601 66.506148 66.506148 0.7888823 0.221158 -0.001290 65.868767 65.646319 65.647609 65.647609 0.9334181 0.257719 0.008577 62.918150 62.669008 62.660431 62.660431 1.1044352 0.298291 0.018618 57.944730 57.665057 57.646439 57.646439 1.3067854 0.343186 0.027180 51.415023 51.099017 51.071837 51.071837 1.5462093 0.392908 0.032990 44.062900 43.702982 43.669992 43.669992 1.8294995 0.447780 0.035551 36.669450 36.257221 36.221670 36.221670 2.1646930 0.507525 0.035135 29.842936 29.370546 29.335411 29.335411 2.5612993 0.570890 0.032500 23.920551 23.382161 23.349661 23.349661 3.0305702 0.635192 0.028537 19.000444 18.393789 18.365252 18.365252 3.5858190 0.695913 0.024047 15.029280 14.357414 14.333367 14.333367 4.2427983 0.746817 0.019634 11.881209 11.154026 11.134392 11.134392 5.0201466 0.780877 0.015674 9.408770 8.643568 8.627893 8.627893 5.9399176 0.791962 0.012331 7.470837 6.691207 6.678875 6.678875 7.0282051 0.776725 0.009616 5.946191 5.179083 5.169467 5.169467 8.3158848 0.735833 0.007461 4.738281 4.009909 4.002448 4.002448 9.8394875 0.673871 0.005774 3.774298 3.106200 3.100427 3.100427 11.6422385 0.597987 0.004465 3.000990 2.407468 2.403002 2.403002 13.7752822 0.516006 0.003458 2.379449 1.866901 1.863443 1.863443 16.2991337 0.434778 0.002682 1.880489 1.448392 1.445711 1.445711 19.2853954 0.359249 0.002084 1.481300 1.124135 1.122052 1.122052 22.8187875 0.292272 0.001621 1.163380 0.872729 0.871108 0.871108 ============================= 22_7000 HF results # Total energies # With solvated electron(s) -1672.49307440 # No solvated electrons -1672.44003216 # VEBE (eV) 1.44335 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.463295 (Ang) 3.949404 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015525 -0.003081 18.669739 18.651133 18.654214 18.654214 0.0885483 0.019797 -0.003710 22.282822 22.259315 22.263025 22.263025 0.1047717 0.025158 -0.004410 26.226844 26.197276 26.201686 26.201686 0.1239675 0.031832 -0.005167 30.434241 30.397242 30.402409 30.402409 0.1466804 0.040054 -0.005962 34.834514 34.788498 34.794460 34.794460 0.1735546 0.050066 -0.006764 39.368634 39.311804 39.318568 39.318568 0.2053525 0.062105 -0.007530 43.996783 43.927148 43.934678 43.934678 0.2429764 0.076399 -0.008192 48.692049 48.607458 48.615650 48.615650 0.2874935 0.093179 -0.008651 53.415410 53.313580 53.322231 53.322231 0.3401670 0.112718 -0.008752 58.072970 57.951500 57.960252 57.960252 0.4024910 0.135410 -0.008259 62.466463 62.322794 62.331053 62.331053 0.4762337 0.161867 -0.006851 66.259762 66.091044 66.097895 66.097895 0.5634874 0.192964 -0.004166 68.988554 68.791424 68.795590 68.795590 0.6667272 0.229731 0.000047 70.130543 69.900859 69.900812 69.900812 0.7888823 0.272988 0.005689 69.232209 68.964910 68.959221 68.959221 0.9334181 0.322879 0.012131 66.063930 65.753182 65.741051 65.741051 1.1044352 0.378632 0.018321 60.751816 60.391505 60.373184 60.373184 1.3067854 0.438698 0.023187 53.814350 53.398839 53.375652 53.375652 1.5462093 0.501062 0.026087 46.044780 45.569805 45.543718 45.543718 1.8294995 0.563339 0.026940 38.269118 37.732719 37.705779 37.705779 2.1646930 0.622609 0.026078 31.116064 30.519533 30.493455 30.493455 2.5612993 0.675095 0.024006 24.922627 24.271538 24.247532 24.247532 3.0305702 0.716115 0.021234 19.776604 19.081723 19.060489 19.060489 3.5858190 0.740656 0.018195 15.613187 14.890726 14.872531 14.872531 4.2427983 0.744567 0.015217 12.298477 11.569127 11.553910 11.553910 5.0201466 0.725830 0.012499 9.681443 8.968113 8.955613 8.955613 5.9399176 0.685385 0.010129 7.621081 6.945826 6.935696 6.935696 7.0282051 0.627111 0.008121 5.998129 5.379139 5.371018 5.371018 8.3158848 0.556952 0.006454 4.717547 4.167050 4.160596 4.160596 9.8394875 0.481507 0.005094 3.705886 3.229473 3.224379 3.224379 11.6422385 0.406687 0.003999 2.906700 2.504012 2.500013 2.500013 13.7752822 0.336871 0.003129 2.276132 1.942390 1.939262 1.939262 16.2991337 0.274682 0.002442 1.779576 1.507336 1.504894 1.504894 19.2853954 0.221219 0.001904 1.389424 1.170108 1.168205 1.168205 22.8187875 0.176475 0.001483 1.083547 0.908555 0.907072 0.907072 ============================= 22_7000 MP2 results # Total energies # With solvated electron(s) -1676.98007911 # No solvated electrons -1676.91532320 # VEBE (eV) 1.76210 # Umax (Bohr) 6.776219 (Ang) 3.585819 Umax_fit (Bohr) 7.186666 (Ang) 3.803018 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.016314 -0.003622 18.619815 18.599879 18.603501 18.603501 0.0885483 0.020766 -0.004410 22.216620 22.191444 22.195854 22.195854 0.1047717 0.026354 -0.005317 26.138834 26.107163 26.112480 26.112480 0.1239675 0.033320 -0.006346 30.317121 30.277455 30.283801 30.283801 0.1466804 0.041938 -0.007497 34.678848 34.629413 34.636910 34.636910 0.1735546 0.052511 -0.008760 39.162610 39.101339 39.110099 39.110099 0.2053525 0.065363 -0.010113 43.726306 43.650830 43.660943 43.660943 0.2429764 0.080848 -0.011503 48.341513 48.249162 48.260665 48.260665 0.2874935 0.099357 -0.012823 52.969612 52.857432 52.870255 52.870255 0.3401670 0.121357 -0.013873 57.520708 57.385478 57.399351 57.399351 0.4024910 0.147436 -0.014308 61.806138 61.644394 61.658702 61.658702 0.4762337 0.178359 -0.013616 65.506581 65.314606 65.328222 65.328222 0.5634874 0.215050 -0.011161 68.181240 67.955029 67.966190 67.966190 0.6667272 0.258394 -0.006394 69.333157 69.068369 69.074763 69.074763 0.7888823 0.308797 0.000799 68.525758 68.217760 68.216961 68.216961 0.9334181 0.365687 0.009769 65.525923 65.170005 65.160236 65.160236 1.1044352 0.427362 0.019127 60.430340 60.022105 60.002978 60.002978 1.3067854 0.491375 0.027244 53.710701 53.246570 53.219326 53.219326 1.5462093 0.555141 0.032909 46.116140 45.593908 45.560999 45.560999 1.8294995 0.616247 0.035682 38.449504 37.868939 37.833257 37.833257 2.1646930 0.672288 0.035802 31.341590 30.705104 30.669302 30.669302 2.5612993 0.720330 0.033870 25.147388 24.460928 24.427058 24.427058 3.0305702 0.756531 0.030583 19.975649 19.249701 19.219118 19.219118 3.5858190 0.776493 0.026599 15.777571 15.027677 15.001078 15.001078 4.2427983 0.776379 0.022461 12.428600 11.674682 11.652221 11.652221 5.0201466 0.754214 0.018542 9.781930 9.046257 9.027715 9.027715 5.9399176 0.710779 0.015049 7.697738 7.002009 6.986960 6.986960 7.0282051 0.649710 0.012059 6.056421 5.418770 5.406711 5.406711 8.3158848 0.576780 0.009571 4.761983 4.194774 4.185203 4.185203 9.8394875 0.498573 0.007544 3.739930 3.248901 3.241357 3.241357 11.6422385 0.421096 0.005918 2.932928 2.517751 2.511832 2.511832 13.7752822 0.348843 0.004630 2.296445 1.952231 1.947601 1.947601 16.2991337 0.284508 0.003615 1.795375 1.514481 1.510866 1.510866 19.2853954 0.229205 0.002819 1.401748 1.175362 1.172543 1.172543 22.8187875 0.182913 0.002197 1.093176 0.912461 0.910264 0.910264 ============================= 22_7000 LDA results # Total energies # With solvated electron(s) -1669.57707846 # No solvated electrons -1669.48272399 # VEBE (eV) 2.56752 # Umax (Bohr) 6.776219 (Ang) 3.585819 Umax_fit (Bohr) 6.962441 (Ang) 3.684363 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.021436 -0.006782 18.604389 18.576171 18.582953 18.582953 0.0885483 0.027118 -0.008385 22.209066 22.173563 22.181948 22.181948 0.1047717 0.034180 -0.010287 26.144962 26.100495 26.110782 26.110782 0.1239675 0.042898 -0.012510 30.343959 30.288551 30.301061 30.301061 0.1466804 0.053583 -0.015063 34.733907 34.665261 34.680324 34.680324 0.1735546 0.066569 -0.017929 39.252615 39.168117 39.186046 39.186046 0.2053525 0.082212 -0.021043 43.855535 43.752280 43.773323 43.773323 0.2429764 0.100879 -0.024260 48.510156 48.385017 48.409277 48.409277 0.2874935 0.122955 -0.027315 53.173007 53.022737 53.050052 53.050052 0.3401670 0.148849 -0.029761 57.750601 57.571991 57.601752 57.601752 0.4024910 0.179028 -0.030912 62.054963 61.845023 61.875935 61.875935 0.4762337 0.214026 -0.029836 65.774302 65.530440 65.560276 65.560276 0.5634874 0.254401 -0.025462 68.481779 68.201916 68.227378 68.227378 0.6667272 0.300498 -0.016922 69.695101 69.377681 69.394603 69.394603 0.7888823 0.352018 -0.004086 68.982878 68.626774 68.630860 68.630860 0.9334181 0.407604 0.011935 66.098804 65.703135 65.691200 65.691200 1.1044352 0.464899 0.028778 61.109268 60.673147 60.644369 60.644369 1.3067854 0.521185 0.043557 54.453262 53.975634 53.932077 53.932077 1.5462093 0.574153 0.053999 46.862849 46.342695 46.288696 46.288696 1.8294995 0.622333 0.059198 39.145784 38.582649 38.523451 38.523451 2.1646930 0.664949 0.059590 31.951841 31.346482 31.286892 31.286892 2.5612993 0.701099 0.056343 25.656953 25.012197 24.955854 24.955854 3.0305702 0.728763 0.050777 20.385543 19.707557 19.656780 19.656780 3.5858190 0.744608 0.044082 16.098037 15.397511 15.353429 15.353429 4.2427983 0.744863 0.037209 12.674179 11.966525 11.929316 11.929316 5.0201466 0.726681 0.030790 9.968119 9.272228 9.241438 9.241438 5.9399176 0.689351 0.025134 7.838744 7.174527 7.149393 7.149393 7.0282051 0.634895 0.020313 6.163852 5.549270 5.528957 5.528957 8.3158848 0.567833 0.016283 4.844559 4.293009 4.276726 4.276726 9.8394875 0.494115 0.012970 3.803939 3.322793 3.309824 3.309824 11.6422385 0.419675 0.010282 2.982908 2.573515 2.563233 2.563233 13.7752822 0.349252 0.008127 2.335710 1.994584 1.986458 1.986458 16.2991337 0.285880 0.006409 1.826361 1.546891 1.540481 1.540481 19.2853954 0.230974 0.005045 1.426255 1.200326 1.195281 1.195281 22.8187875 0.184741 0.003963 1.112558 0.931780 0.927817 0.927817 ============================= 22_7000 B3LYP results # Total energies # With solvated electron(s) -1681.62073899 # No solvated electrons -1681.53993031 # VEBE (eV) 2.19892 # Umax (Bohr) 6.776219 (Ang) 3.585819 Umax_fit (Bohr) 7.305528 (Ang) 3.865917 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.022018 -0.007402 18.675636 18.646216 18.653618 18.653618 0.0885483 0.027892 -0.009152 22.291777 22.254733 22.263885 22.263885 0.1047717 0.035193 -0.011222 26.239294 26.192879 26.204101 26.204101 0.1239675 0.044199 -0.013627 30.449781 30.391955 30.405582 30.405582 0.1466804 0.055207 -0.016359 34.851040 34.779474 34.795833 34.795833 0.1735546 0.068516 -0.019376 39.381227 39.293335 39.312711 39.312711 0.2053525 0.084419 -0.022574 43.996583 43.889590 43.912164 43.912164 0.2429764 0.103177 -0.025761 48.665615 48.536677 48.562438 48.562438 0.2874935 0.125021 -0.028618 53.345428 53.191789 53.220407 53.220407 0.3401670 0.150162 -0.030649 57.941378 57.760567 57.791216 57.791216 0.4024910 0.178832 -0.031152 62.260859 62.050875 62.082027 62.082027 0.4762337 0.211340 -0.029233 65.982751 65.742178 65.771411 65.771411 0.5634874 0.248095 -0.023938 68.667191 68.395158 68.419096 68.419096 0.6667272 0.289472 -0.014594 69.819940 69.515874 69.530468 69.530468 0.7888823 0.335476 -0.001307 69.006415 68.669632 68.670939 68.670939 0.9334181 0.385403 0.014622 65.992154 65.621373 65.606751 65.606751 1.1044352 0.437843 0.030776 60.869431 60.462364 60.431588 60.431588 1.3067854 0.491135 0.044399 54.106946 53.660210 53.615811 53.615811 1.5462093 0.543795 0.053463 46.456711 45.966379 45.912916 45.912916 1.8294995 0.594581 0.057323 38.729377 38.192119 38.134796 38.134796 2.1646930 0.642202 0.056601 31.563617 30.978016 30.921415 30.921415 2.5612993 0.684724 0.052574 25.319071 24.686921 24.634347 24.634347 3.0305702 0.719021 0.046597 20.106006 19.433582 19.386985 19.386985 3.5858190 0.740896 0.039820 15.875558 15.174482 15.134662 15.134662 4.2427983 0.746067 0.033099 12.502545 11.789577 11.756478 11.756478 5.0201466 0.731506 0.026972 9.839112 9.134578 9.107606 9.107606 5.9399176 0.696554 0.021675 7.743860 7.068981 7.047306 7.047306 7.0282051 0.643426 0.017247 6.095275 5.469096 5.451849 5.451849 8.3158848 0.576870 0.013622 4.795639 4.232391 4.218769 4.218769 9.8394875 0.503040 0.010703 3.769326 3.276989 3.266285 3.266285 11.6422385 0.428042 0.008385 2.958473 2.538816 2.530431 2.530431 13.7752822 0.356767 0.006560 2.318386 1.968179 1.961619 1.961619 16.2991337 0.292388 0.005130 1.813953 1.526694 1.521564 1.521564 19.2853954 0.236445 0.004011 1.417243 1.184808 1.180797 1.180797 22.8187875 0.189235 0.003134 1.105915 0.919815 0.916681 0.916681 ============================= 22_7000 BHLYP results # Total energies # With solvated electron(s) -1680.62592586 # No solvated electrons -1680.55498995 # VEBE (eV) 1.93026 # Umax (Bohr) 6.776219 (Ang) 3.585819 Umax_fit (Bohr) 7.270181 (Ang) 3.847213 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.021004 -0.006970 18.685354 18.657380 18.664350 18.664350 0.0885483 0.026642 -0.008606 22.303084 22.267836 22.276442 22.276442 0.1047717 0.033663 -0.010529 26.252467 26.208275 26.218804 26.218804 0.1239675 0.042329 -0.012748 30.465390 30.410313 30.423061 30.423061 0.1466804 0.052919 -0.015247 34.870222 34.802056 34.817303 34.817303 0.1735546 0.065708 -0.017972 39.406023 39.322343 39.340315 39.340315 0.2053525 0.080948 -0.020813 44.030257 43.928496 43.949309 43.949309 0.2429764 0.098855 -0.023572 48.712765 48.590338 48.613910 48.613910 0.2874935 0.119602 -0.025940 53.411579 53.266037 53.291977 53.291977 0.3401670 0.143344 -0.027452 58.031685 57.860889 57.888341 57.888341 0.4024910 0.170272 -0.027473 62.377641 62.179896 62.207369 62.207369 0.4762337 0.200696 -0.025219 66.122078 65.896163 65.921382 65.921382 0.5634874 0.235105 -0.019893 68.815681 68.560683 68.580576 68.580576 0.6667272 0.274066 -0.010988 69.954001 69.668947 69.679935 69.679935 0.7888823 0.317909 0.001276 69.096404 68.779771 68.778495 68.778495 0.9334181 0.366362 0.015621 66.011898 65.661157 65.645536 65.645536 1.1044352 0.418457 0.029839 60.807251 60.418633 60.388794 60.388794 1.3067854 0.472820 0.041503 53.971146 53.539829 53.498326 53.498326 1.5462093 0.527977 0.048909 46.271472 45.792404 45.743495 45.743495 1.8294995 0.582331 0.051606 38.524281 37.993556 37.941950 37.941950 2.1646930 0.633886 0.050253 31.363843 30.780210 30.729957 30.729957 2.5612993 0.679809 0.046069 25.140650 24.506910 24.460841 24.460841 3.0305702 0.716166 0.040318 19.955896 19.280048 19.239730 19.239730 3.5858190 0.738320 0.034038 15.754104 15.049822 15.015784 15.015784 4.2427983 0.742048 0.027972 12.406296 11.692220 11.664248 11.664248 5.0201466 0.724841 0.022553 9.763127 9.060839 9.038286 9.038286 5.9399176 0.686847 0.017951 7.683289 7.014393 6.996442 6.996442 7.0282051 0.631093 0.014164 6.046219 5.429290 5.415126 5.415126 8.3158848 0.562880 0.011105 4.755354 4.203580 4.192474 4.192474 9.8394875 0.488538 0.008670 3.736005 3.256137 3.247467 3.247467 11.6422385 0.414029 0.006754 2.930901 2.523627 2.516873 2.516873 13.7752822 0.343941 0.005257 2.295671 1.956987 1.951730 1.951730 16.2991337 0.281126 0.004093 1.795372 1.518339 1.514246 1.514246 19.2853954 0.226863 0.003187 1.402169 1.178493 1.175306 1.175306 22.8187875 0.181275 0.002483 1.093789 0.914997 0.912514 0.912514 ============================= 23_12000 HF results # Total energies # With solvated electron(s) -1748.53917087 # No solvated electrons -1748.48564460 # VEBE (eV) 1.45652 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.735525 (Ang) 4.622639 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011859 -0.001904 19.515210 19.501447 19.503351 19.503351 0.0885483 0.015128 -0.002252 23.291649 23.274269 23.276521 23.276521 0.1047717 0.019237 -0.002623 27.413856 27.391996 27.394619 27.394619 0.1239675 0.024362 -0.003008 31.811162 31.783792 31.786800 31.786800 0.1466804 0.030695 -0.003397 36.409837 36.375745 36.379142 36.379142 0.1735546 0.038439 -0.003784 41.148151 41.105928 41.109712 41.109712 0.2053525 0.047803 -0.004161 45.984472 45.932508 45.936669 45.936669 0.2429764 0.059005 -0.004515 50.890669 50.827149 50.831664 50.831664 0.2874935 0.072282 -0.004815 55.825945 55.748848 55.753663 55.753663 0.3401670 0.087937 -0.004981 60.692110 60.599192 60.604173 60.604173 0.4024910 0.106394 -0.004848 65.281783 65.170541 65.175389 65.175389 0.4762337 0.128281 -0.004137 69.243322 69.110904 69.115041 69.115041 0.5634874 0.154458 -0.002479 72.090885 71.933948 71.936427 71.936427 0.6667272 0.185907 0.000449 73.277796 73.092338 73.091889 73.091889 0.7888823 0.223432 0.004677 72.329185 72.110430 72.105753 72.105753 0.9334181 0.267305 0.009735 69.004641 68.747071 68.737336 68.737336 1.1044352 0.317174 0.014718 63.436956 63.134500 63.119782 63.119782 1.3067854 0.372312 0.018674 56.170973 55.817335 55.798661 55.798661 1.5462093 0.431904 0.021052 48.039464 47.628612 47.607560 47.607560 1.8294995 0.494936 0.021813 39.908025 39.434902 39.413089 39.413089 2.1646930 0.559687 0.021247 32.434098 31.895658 31.874411 31.874411 2.5612993 0.623054 0.019732 25.969494 25.366172 25.346440 25.346440 3.0305702 0.680193 0.017630 20.605333 19.942770 19.925140 19.925140 3.5858190 0.724858 0.015261 16.272635 15.563038 15.547777 15.547777 4.2427983 0.750581 0.012885 12.829349 12.091653 12.078768 12.078768 5.0201466 0.752443 0.010678 10.114957 9.373192 9.362514 9.362514 5.9399176 0.728740 0.008729 7.979524 7.259513 7.250784 7.250784 7.0282051 0.681715 0.007056 6.296656 5.621998 5.614941 5.614941 8.3158848 0.616964 0.005650 4.966440 4.355126 4.349476 4.349476 9.8394875 0.541830 0.004488 3.912570 3.375228 3.370740 3.370740 11.6422385 0.463570 0.003547 3.077126 2.617103 2.613556 2.613556 13.7752822 0.388033 0.002794 2.415501 2.030262 2.027468 2.027468 16.2991337 0.319089 0.002198 1.892595 1.575704 1.573506 1.573506 19.2853954 0.258732 0.001728 1.480355 1.223351 1.221623 1.221623 22.8187875 0.207514 0.001357 1.156192 0.950034 0.948678 0.948678 ============================= 23_12000 MP2 results # Total energies # With solvated electron(s) -1753.23377472 # No solvated electrons -1753.16979368 # VEBE (eV) 1.74101 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.378618 (Ang) 4.433772 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013410 -0.002761 19.463496 19.447325 19.450086 19.450086 0.0885483 0.017046 -0.003338 23.223015 23.202631 23.205969 23.205969 0.1047717 0.021605 -0.003995 27.322529 27.296929 27.300924 27.300924 0.1239675 0.027288 -0.004735 31.689517 31.657494 31.662229 31.662229 0.1466804 0.034328 -0.005563 36.248016 36.208125 36.213688 36.213688 0.1735546 0.042990 -0.006483 40.933811 40.884338 40.890821 40.890821 0.2053525 0.053569 -0.007495 45.702883 45.641819 45.649314 45.649314 0.2429764 0.066403 -0.008580 50.525527 50.450544 50.459124 50.459124 0.2874935 0.081881 -0.009676 55.361382 55.269825 55.279501 55.279501 0.3401670 0.100477 -0.010635 60.116460 60.005348 60.015983 60.015983 0.4024910 0.122783 -0.011166 64.593452 64.459503 64.470669 64.470669 0.4762337 0.149549 -0.010795 68.458325 68.297981 68.308776 68.308776 0.5634874 0.181651 -0.008902 71.249848 71.059295 71.068197 71.068197 0.6667272 0.219898 -0.004920 72.447818 72.223000 72.227920 72.227920 0.7888823 0.264655 0.001311 71.594989 71.331645 71.330334 71.330334 0.9334181 0.315481 0.009203 68.447137 68.140859 68.131656 68.131656 1.1044352 0.371144 0.017440 63.106171 62.752467 62.735027 62.735027 1.3067854 0.430136 0.024499 56.068061 55.662424 55.637925 55.637925 1.5462093 0.491229 0.029328 48.119669 47.657768 47.628440 47.628440 1.8294995 0.553480 0.031637 40.102531 39.580688 39.549051 39.549051 2.1646930 0.615604 0.031709 32.676242 32.092347 32.060638 32.060638 2.5612993 0.675056 0.030064 26.211205 25.566213 25.536149 25.536149 3.0305702 0.727437 0.027261 20.820124 20.119948 20.092687 20.092687 3.5858190 0.766781 0.023829 16.450400 15.707448 15.683619 15.683619 4.2427983 0.786824 0.020230 12.969568 12.202974 12.182744 12.182744 5.0201466 0.782849 0.016800 10.221668 9.455618 9.438819 9.438819 5.9399176 0.753404 0.013727 8.058458 7.318781 7.305054 7.305054 7.0282051 0.701010 0.011081 6.353754 5.663825 5.652744 5.652744 8.3158848 0.631521 0.008858 5.007081 4.384418 4.375560 4.375560 9.8394875 0.552469 0.007029 3.941225 3.395785 3.388756 3.388756 11.6422385 0.471180 0.005550 3.097281 2.631650 2.626100 2.626100 13.7752822 0.393436 0.004371 2.429739 2.040674 2.036304 2.036304 16.2991337 0.322950 0.003438 1.902758 1.583246 1.579808 1.579808 19.2853954 0.261534 0.002702 1.487708 1.228876 1.226174 1.226174 22.8187875 0.209587 0.002121 1.161591 0.954125 0.952004 0.952004 ============================= 23_12000 LDA results # Total energies # With solvated electron(s) -1745.49472211 # No solvated electrons -1745.40110788 # VEBE (eV) 2.54737 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 7.776564 (Ang) 4.115179 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.019709 -0.006324 19.448183 19.422150 19.428474 19.428474 0.0885483 0.024866 -0.007817 23.216165 23.183482 23.191299 23.191299 0.1047717 0.031257 -0.009588 27.330278 27.289433 27.299021 27.299021 0.1239675 0.039129 -0.011666 31.719288 31.668493 31.680159 31.680159 0.1466804 0.048771 -0.014063 36.307752 36.244918 36.258981 36.258981 0.1735546 0.060500 -0.016776 41.030654 40.953378 40.970154 40.970154 0.2053525 0.074669 -0.019757 45.841442 45.747016 45.766773 45.766773 0.2429764 0.091656 -0.022889 50.706167 50.591622 50.614511 50.614511 0.2874935 0.111869 -0.025932 55.579426 55.441625 55.467557 55.467557 0.3401670 0.135745 -0.028463 60.363509 60.199301 60.227764 60.227764 0.4024910 0.163749 -0.029809 64.861832 64.668274 64.698083 64.698083 0.4762337 0.196365 -0.029020 68.748202 68.522817 68.551837 68.551837 0.5634874 0.234012 -0.024976 71.575858 71.316870 71.341846 71.341846 0.6667272 0.276818 -0.016738 72.839717 72.546161 72.562899 72.562899 0.7888823 0.324249 -0.004118 72.087671 71.759304 71.763422 71.763422 0.9334181 0.374859 0.011763 69.061483 68.698387 68.686624 68.686624 1.1044352 0.426558 0.028473 63.831386 63.433301 63.404828 63.404828 1.3067854 0.477423 0.043079 56.859438 56.425094 56.382015 56.382015 1.5462093 0.526398 0.053366 48.914831 48.441799 48.388433 48.388433 1.8294995 0.573369 0.058554 40.843851 40.329036 40.270482 40.270482 2.1646930 0.618464 0.059115 33.325131 32.765782 32.706667 32.706667 2.5612993 0.660852 0.056127 26.750349 26.145624 26.089497 26.089497 3.0305702 0.697801 0.050797 21.248495 20.601491 20.550694 20.550694 3.5858190 0.724727 0.044251 16.777055 16.096579 16.052328 16.052328 4.2427983 0.736306 0.037446 13.208994 12.510134 12.472688 12.472688 5.0201466 0.728180 0.031054 10.390619 9.693493 9.662439 9.662439 5.9399176 0.698587 0.025413 8.173562 7.500388 7.474976 7.474976 7.0282051 0.649191 0.020607 6.429743 5.801159 5.780552 5.780552 8.3158848 0.584740 0.016589 5.055898 4.487747 4.471158 4.471158 9.8394875 0.511730 0.013277 3.971950 3.473497 3.460220 3.460220 11.6422385 0.436701 0.010583 3.116481 2.690362 2.679779 2.679779 13.7752822 0.364913 0.008416 2.441897 2.085400 2.076984 2.076984 16.2991337 0.299777 0.006682 1.910730 1.617635 1.610953 1.610953 19.2853954 0.242967 0.005297 1.493192 1.255521 1.250225 1.250225 22.8187875 0.194860 0.004189 1.165543 0.974872 0.970683 0.970683 ============================= 23_12000 B3LYP results # Total energies # With solvated electron(s) -1758.08341873 # No solvated electrons -1758.00244154 # VEBE (eV) 2.20350 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.226579 (Ang) 4.353316 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.019529 -0.006486 19.522109 19.496094 19.502580 19.502580 0.0885483 0.024687 -0.008010 23.301909 23.269212 23.277222 23.277222 0.1047717 0.031087 -0.009810 27.427965 27.387068 27.396878 27.396878 0.1239675 0.038971 -0.011904 31.828733 31.777858 31.789762 31.789762 0.1466804 0.048608 -0.014292 36.428718 36.365818 36.380110 36.380110 0.1735546 0.060280 -0.016949 41.163269 41.086040 41.102989 41.102989 0.2053525 0.074275 -0.019799 45.986657 45.892583 45.912382 45.912382 0.2429764 0.090872 -0.022694 50.866005 50.752439 50.775133 50.775133 0.2874935 0.110341 -0.025367 55.756527 55.620819 55.646186 55.646186 0.3401670 0.132944 -0.027379 60.559318 60.398995 60.426374 60.426374 0.4024910 0.158951 -0.028082 65.072986 64.885953 64.914035 64.914035 0.4762337 0.188669 -0.026603 68.961627 68.746355 68.772958 68.772958 0.5634874 0.222436 -0.021967 71.764951 71.520548 71.542515 71.542515 0.6667272 0.260464 -0.013439 72.965484 72.691581 72.705020 72.705020 0.7888823 0.302572 -0.001037 72.107880 71.804271 71.805308 71.805308 0.9334181 0.347972 0.014006 68.946296 68.612330 68.598324 68.598324 1.1044352 0.395478 0.029312 63.577891 63.211725 63.182413 63.182413 1.3067854 0.444123 0.042178 56.495504 56.093559 56.051381 56.051381 1.5462093 0.493562 0.050696 48.488956 48.046090 47.995394 47.995394 1.8294995 0.543834 0.054356 40.407579 39.918101 39.863745 39.863745 2.1646930 0.594587 0.053798 32.918625 32.377836 32.324038 32.324038 2.5612993 0.644110 0.050182 26.396948 25.803020 25.752838 25.752838 3.0305702 0.688723 0.044699 20.956863 20.312839 20.268140 20.268140 3.5858190 0.723035 0.038387 16.546195 15.861547 15.823160 15.823160 4.2427983 0.741096 0.032055 13.032680 12.323639 12.291584 12.291584 5.0201466 0.738119 0.026239 10.260300 9.548419 9.522181 9.522181 5.9399176 0.712131 0.021190 8.080112 7.389170 7.367981 7.367981 7.0282051 0.664797 0.016952 6.364547 5.716702 5.699750 5.699750 8.3158848 0.601041 0.013467 5.011488 4.423914 4.410447 4.410447 9.8394875 0.527644 0.010644 3.942278 3.425278 3.414634 3.414634 11.6422385 0.451468 0.008390 3.096910 2.653833 2.645443 2.645443 13.7752822 0.378076 0.006609 2.429054 2.057587 2.050978 2.050978 16.2991337 0.311137 0.005207 1.902268 1.596339 1.591132 1.591132 19.2853954 0.252520 0.004103 1.487551 1.239134 1.235031 1.235031 22.8187875 0.202730 0.003230 1.161714 0.962214 0.958984 0.958984 ============================= 23_12000 BHLYP results # Total energies # With solvated electron(s) -1757.04249693 # No solvated electrons -1756.97189566 # VEBE (eV) 1.92116 # Umax (Bohr) 8.017730 (Ang) 4.242798 Umax_fit (Bohr) 8.354047 (Ang) 4.420769 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017951 -0.005812 19.531774 19.508011 19.513823 19.513823 0.0885483 0.022730 -0.007161 23.313113 23.283222 23.290383 23.290383 0.1047717 0.028670 -0.008746 27.440969 27.403553 27.412299 27.412299 0.1239675 0.035998 -0.010574 31.844106 31.797534 31.808108 31.808108 0.1466804 0.044960 -0.012639 36.447618 36.390019 36.402658 36.402658 0.1735546 0.055806 -0.014910 41.187795 41.117079 41.131989 41.131989 0.2053525 0.068785 -0.017310 46.020188 45.934093 45.951403 45.951403 0.2429764 0.084130 -0.019694 50.913312 50.809488 50.829182 50.829182 0.2874935 0.102056 -0.021820 55.823346 55.699470 55.721290 55.721290 0.3401670 0.122776 -0.023300 60.650992 60.504916 60.528216 60.528216 0.4024910 0.146533 -0.023572 65.191885 65.021780 65.045352 65.045352 0.4762337 0.173656 -0.021895 69.103584 68.908033 68.929928 68.929928 0.5634874 0.204573 -0.017469 71.915912 71.693870 71.711339 71.711339 0.6667272 0.239713 -0.009722 73.100753 72.851318 72.861040 72.861040 0.7888823 0.279243 0.001238 72.196501 71.918496 71.917258 71.917258 0.9334181 0.322836 0.014262 68.961042 68.652468 68.638206 68.638206 1.1044352 0.369780 0.027253 63.506747 63.164220 63.136967 63.136967 1.3067854 0.419437 0.037903 56.347307 55.965773 55.927870 55.927870 1.5462093 0.471518 0.044646 48.289076 47.862204 47.817558 47.817558 1.8294995 0.525799 0.047141 40.187149 39.708491 39.661350 39.661350 2.1646930 0.581374 0.046029 32.704467 32.169122 32.123093 32.123093 2.5612993 0.635829 0.042384 26.206587 25.613142 25.570758 25.570758 3.0305702 0.684820 0.037288 20.798455 20.150923 20.113635 20.113635 3.5858190 0.722455 0.031648 16.420894 15.730087 15.698439 15.698439 4.2427983 0.742538 0.026140 12.937366 12.220968 12.194828 12.194828 5.0201466 0.740323 0.021180 10.189797 9.470654 9.449474 9.449474 5.9399176 0.714127 0.016945 8.028789 7.331608 7.314662 7.314662 7.0282051 0.666044 0.013441 6.327338 5.674734 5.661294 5.661294 8.3158848 0.601405 0.010594 4.984353 4.393541 4.382948 4.382948 9.8394875 0.527254 0.008314 3.922228 3.403288 3.394974 3.394974 11.6422385 0.450558 0.006511 3.081835 2.637787 2.631276 2.631276 13.7752822 0.376879 0.005099 2.417504 2.045724 2.040625 2.040625 16.2991337 0.309838 0.003998 1.893276 1.587435 1.583438 1.583438 19.2853954 0.251249 0.003136 1.480474 1.232362 1.229226 1.229226 22.8187875 0.201565 0.002461 1.156117 0.957014 0.954553 0.954553 ============================= 24_14000 HF results # Total energies # With solvated electron(s) -1824.57789335 # No solvated electrons -1824.55292003 # VEBE (eV) 0.67956 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.530267 (Ang) 6.101552 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006876 -0.000808 20.362647 20.354963 20.355771 20.355771 0.0885483 0.008794 -0.000937 24.303098 24.293367 24.294304 24.294304 0.1047717 0.011218 -0.001065 28.604347 28.592064 28.593129 28.593129 0.1239675 0.014262 -0.001186 33.192664 33.177216 33.178402 33.178402 0.1466804 0.018053 -0.001298 37.991117 37.971766 37.973064 37.973064 0.1735546 0.022734 -0.001399 42.935285 42.911152 42.912551 42.912551 0.2053525 0.028465 -0.001495 47.981697 47.951737 47.953232 47.953232 0.2429764 0.035421 -0.001589 53.100925 53.063915 53.065504 53.065504 0.2874935 0.043813 -0.001685 58.250267 58.204769 58.206454 58.206454 0.3401670 0.053908 -0.001761 63.327033 63.271364 63.273125 63.273125 0.4024910 0.066080 -0.001756 68.114483 68.046647 68.048403 68.048403 0.4762337 0.080856 -0.001543 72.245185 72.162786 72.164329 72.164329 0.5634874 0.098961 -0.000934 75.211445 75.111550 75.112484 75.112484 0.6667272 0.121281 0.000254 76.441749 76.320722 76.320468 76.320468 0.7888823 0.148742 0.002091 75.439136 75.292485 75.290394 75.290394 0.9334181 0.182136 0.004418 71.951288 71.773570 71.769152 71.769152 1.1044352 0.222028 0.006865 66.116455 65.901292 65.894427 65.894427 1.3067854 0.268766 0.008985 58.505509 58.245728 58.236743 58.236743 1.5462093 0.322508 0.010449 49.992770 49.680711 49.670262 49.670262 1.8294995 0.383088 0.011127 41.487817 41.115856 41.104729 41.104729 2.1646930 0.449736 0.011072 33.681004 33.242340 33.231268 33.231268 2.5612993 0.520664 0.010448 26.940493 26.430277 26.419829 26.419829 3.0305702 0.592586 0.009451 21.360358 20.777223 20.767772 20.767772 3.5858190 0.660463 0.008268 16.867083 16.214888 16.206620 16.206620 4.2427983 0.717776 0.007045 13.310572 12.599841 12.592796 12.592796 5.0201466 0.757544 0.005883 10.520495 9.768835 9.762951 9.762951 5.9399176 0.773893 0.004836 8.336224 7.567167 7.562331 7.562331 7.0282051 0.763662 0.003924 6.620764 5.861026 5.857102 5.857102 8.3158848 0.727379 0.003149 5.264996 4.540766 4.537617 4.537617 9.8394875 0.669250 0.002504 4.186127 3.519382 3.516878 3.516878 11.6422385 0.596140 0.001979 3.323157 2.728995 2.727017 2.727017 13.7752822 0.515904 0.001556 2.631391 2.117043 2.115487 2.115487 16.2991337 0.435652 0.001221 2.077378 1.642946 1.641726 1.641726 19.2853954 0.360610 0.000956 1.635071 1.275417 1.274461 1.274461 22.8187875 0.293828 0.000747 1.283421 0.990340 0.989593 0.989593 ============================= 24_14000 MP2 results # Total energies # With solvated electron(s) -1829.48236442 # No solvated electrons -1829.45094174 # VEBE (eV) 0.85505 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.871117 (Ang) 5.752745 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008364 -0.001568 20.308158 20.298226 20.299794 20.299794 0.0885483 0.010651 -0.001894 24.230824 24.218279 24.220173 24.220173 0.1047717 0.013529 -0.002266 28.508239 28.492444 28.494710 28.494710 0.1239675 0.017135 -0.002685 33.064732 33.044912 33.047597 33.047597 0.1466804 0.021634 -0.003153 37.821039 37.796252 37.799405 37.799405 0.1735546 0.027210 -0.003680 42.710139 42.679249 42.682929 42.682929 0.2053525 0.034091 -0.004263 47.686073 47.647719 47.651982 47.651982 0.2429764 0.042538 -0.004900 52.717778 52.670340 52.675240 52.675240 0.2874935 0.052874 -0.005561 57.763034 57.704599 57.710160 57.710160 0.3401670 0.065497 -0.006173 62.723594 62.651924 62.658097 62.658097 0.4024910 0.080924 -0.006579 67.393325 67.305822 67.312401 67.312401 0.4762337 0.099816 -0.006520 71.423312 71.316976 71.323496 71.323496 0.5634874 0.122984 -0.005647 74.331707 74.203076 74.208723 74.208723 0.6667272 0.151312 -0.003623 75.574760 75.419825 75.423448 75.423448 0.7888823 0.185559 -0.000310 74.673911 74.488042 74.488352 74.488352 0.9334181 0.226162 0.004055 71.372661 71.150554 71.146499 71.146499 1.1044352 0.273165 0.008826 65.776660 65.512321 65.503495 65.503495 1.3067854 0.326367 0.013174 58.405486 58.092293 58.079119 58.079119 1.5462093 0.385478 0.016416 50.085663 49.716601 49.700185 49.700185 1.8294995 0.450068 0.018222 41.702233 41.270387 41.252165 41.252165 2.1646930 0.519280 0.018622 33.948351 33.447693 33.429071 33.429071 2.5612993 0.591307 0.017880 27.211525 26.638098 26.620218 26.620218 3.0305702 0.662809 0.016346 21.607644 20.961181 20.944835 20.944835 3.5858190 0.728582 0.014365 17.079336 16.365119 16.350754 16.350754 4.2427983 0.781895 0.012233 13.485723 12.716061 12.703828 12.703828 5.0201466 0.815648 0.010169 10.660769 9.855290 9.845121 9.845121 5.9399176 0.824134 0.008299 8.445516 7.629681 7.621382 7.621382 7.0282051 0.804758 0.006680 6.703498 5.905420 5.898740 5.898740 8.3158848 0.758939 0.005321 5.325676 4.572059 4.566737 4.566737 9.8394875 0.691850 0.004207 4.229126 3.541483 3.537275 3.537275 11.6422385 0.611116 0.003309 3.352541 2.744734 2.741425 2.741425 13.7752822 0.524956 0.002594 2.650740 2.128378 2.125784 2.125784 16.2991337 0.440471 0.002029 2.089651 1.651209 1.649180 1.649180 19.2853954 0.362641 0.001585 1.642564 1.281508 1.279923 1.279923 22.8187875 0.294173 0.001237 1.287814 0.994878 0.993641 0.993641 ============================= 24_14000 LDA results # Total energies # With solvated electron(s) -1821.41628963 # No solvated electrons -1821.35935614 # VEBE (eV) 1.54924 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.524795 (Ang) 5.569479 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.015781 -0.005735 20.292776 20.271260 20.276995 20.276995 0.0885483 0.019814 -0.007144 24.224405 24.197447 24.204591 24.204591 0.1047717 0.024789 -0.008837 28.517209 28.483583 28.492420 28.492420 0.1239675 0.030906 -0.010847 33.096868 33.055115 33.065962 33.065962 0.1466804 0.038414 -0.013192 37.884676 37.833070 37.846262 37.846262 0.1735546 0.047611 -0.015869 42.812815 42.749335 42.765204 42.765204 0.2053525 0.058854 -0.018830 47.832739 47.755055 47.773885 47.773885 0.2429764 0.072561 -0.021956 52.909065 52.814548 52.836504 52.836504 0.2874935 0.089209 -0.025019 57.994474 57.880246 57.905265 57.905265 0.3401670 0.109307 -0.027633 62.987074 62.850134 62.877767 62.877767 0.4024910 0.133364 -0.029210 67.681797 67.519223 67.548433 67.548433 0.4762337 0.161814 -0.028955 71.738245 71.547476 71.576431 71.576431 0.5634874 0.194921 -0.025958 74.689929 74.469050 74.495008 74.495008 0.6667272 0.232623 -0.019445 76.008846 75.756778 75.776223 75.776223 0.7888823 0.274369 -0.009179 75.221227 74.937679 74.946858 74.946858 0.9334181 0.319107 0.004133 72.054715 71.739741 71.735608 71.735608 1.1044352 0.365574 0.018743 66.580276 66.233445 66.214702 66.214702 1.3067854 0.412776 0.032279 59.280796 58.900299 58.868020 58.868020 1.5462093 0.460274 0.042590 50.964081 50.546397 50.503807 50.503807 1.8294995 0.508169 0.048495 42.520919 42.061245 42.012750 42.012750 2.1646930 0.556958 0.049991 34.665602 34.158635 34.108644 34.108644 2.5612993 0.606993 0.047900 27.808930 27.249837 27.201937 27.201937 3.0305702 0.657512 0.043356 22.084518 21.470362 21.427006 21.427006 3.5858190 0.705753 0.037491 17.446015 16.777753 16.740262 16.740262 4.2427983 0.746717 0.031261 13.758486 13.043030 13.011769 13.011769 5.0201466 0.773887 0.025355 10.858174 10.109642 10.084287 10.084287 5.9399176 0.780877 0.020157 8.585510 7.824791 7.804633 7.804633 7.0282051 0.763535 0.015811 6.801406 6.053682 6.037871 6.037871 8.3158848 0.721615 0.012298 5.393472 4.684156 4.671857 4.671857 9.8394875 0.659117 0.009527 4.275765 3.626175 3.616648 3.616648 11.6422385 0.583064 0.007375 3.384618 2.808930 2.801555 2.801555 13.7752822 0.501393 0.005718 2.673004 2.177329 2.171611 2.171611 16.2991337 0.421029 0.004443 2.105366 1.688780 1.684337 1.684337 19.2853954 0.346832 0.003458 1.653877 1.310503 1.307045 1.307045 22.8187875 0.281461 0.002695 1.296103 1.017337 1.014642 1.014642 ============================= 24_14000 B3LYP results # Total energies # With solvated electron(s) -1834.53657085 # No solvated electrons -1834.49083414 # VEBE (eV) 1.24456 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.145248 (Ang) 5.897809 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014818 -0.005404 20.369746 20.349524 20.354928 20.354928 0.0885483 0.018680 -0.006713 24.313673 24.288280 24.294993 24.294993 0.1047717 0.023463 -0.008275 28.618902 28.587164 28.595439 28.595439 0.1239675 0.029352 -0.010110 33.210791 33.171329 33.181439 33.181439 0.1466804 0.036569 -0.012220 38.010577 37.961788 37.974008 37.974008 0.1735546 0.045356 -0.014586 42.950807 42.890865 42.905451 42.905451 0.2053525 0.055983 -0.017138 47.983772 47.910651 47.927789 47.927789 0.2429764 0.068739 -0.019744 53.075159 52.986676 53.006420 53.006420 0.2874935 0.083924 -0.022168 58.178206 58.072114 58.094282 58.094282 0.3401670 0.101836 -0.024047 63.189647 63.063764 63.087811 63.087811 0.4024910 0.122763 -0.024855 67.899221 67.751603 67.776458 67.776458 0.4762337 0.146972 -0.023920 71.956206 71.785314 71.809234 71.809234 0.5634874 0.174687 -0.020515 74.879833 74.684631 74.705146 74.705146 0.6667272 0.206028 -0.014093 76.129165 75.909044 75.923137 75.923137 0.7888823 0.240926 -0.004623 75.227336 74.981787 74.986410 74.986410 0.9334181 0.279104 0.007096 71.915565 71.643557 71.636461 71.636461 1.1044352 0.320289 0.019435 66.293809 65.992955 65.973520 65.973520 1.3067854 0.364502 0.030368 58.877850 58.543716 58.513348 58.513348 1.5462093 0.412093 0.038197 50.497223 50.123327 50.085130 50.085130 1.8294995 0.463455 0.042143 42.045359 41.624047 41.581904 41.581904 2.1646930 0.518692 0.042414 34.223736 33.747458 33.705044 33.705044 2.5612993 0.577213 0.039855 27.424870 26.887512 26.847657 26.847657 3.0305702 0.637144 0.035502 21.766851 21.165209 21.129707 21.129707 3.5858190 0.694763 0.030314 17.193421 16.528972 16.498658 16.498658 4.2427983 0.744412 0.025039 13.564510 12.845137 12.820098 12.820098 5.0201466 0.779235 0.020178 10.714254 9.955196 9.935019 9.935019 5.9399176 0.792742 0.015982 8.482707 7.705948 7.689965 7.689965 7.0282051 0.780750 0.012515 6.731320 5.963085 5.950570 5.950570 8.3158848 0.742910 0.009730 5.348601 4.615421 4.605691 4.605691 9.8394875 0.683033 0.007538 4.249562 3.574067 3.566529 3.566529 11.6422385 0.608012 0.005835 3.371512 2.769336 2.763500 2.763500 13.7752822 0.525868 0.004523 2.668464 2.147119 2.142596 2.142596 16.2991337 0.443837 0.003512 2.105949 1.665624 1.662112 1.662112 19.2853954 0.367207 0.002731 1.657160 1.292684 1.289953 1.289953 22.8187875 0.299058 0.002126 1.300514 1.003583 1.001456 1.001456 ============================= 24_14000 BHLYP results # Total energies # With solvated electron(s) -1833.45228316 # No solvated electrons -1833.41601676 # VEBE (eV) 0.98686 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.129419 (Ang) 5.889432 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.012573 -0.004342 20.379061 20.362146 20.366488 20.366488 0.0885483 0.015906 -0.005375 24.324409 24.303128 24.308503 24.308503 0.1047717 0.020048 -0.006598 28.631293 28.604647 28.611245 28.611245 0.1239675 0.025164 -0.008022 33.225386 33.192200 33.200222 33.200222 0.1466804 0.031441 -0.009644 38.028529 37.987444 37.997088 37.997088 0.1735546 0.039076 -0.011440 42.974240 42.923724 42.935164 42.935164 0.2053525 0.048280 -0.013352 48.016128 47.954496 47.967848 47.967848 0.2429764 0.059272 -0.015267 53.121309 53.046770 53.062037 53.062037 0.2874935 0.072270 -0.016999 58.243997 58.154728 58.171727 58.171727 0.3401670 0.087507 -0.018256 63.280477 63.174714 63.192970 63.192970 0.4024910 0.105239 -0.018629 68.017342 67.893474 67.912103 67.912103 0.4762337 0.125777 -0.017597 72.097007 71.953633 71.971230 71.971230 0.5634874 0.149507 -0.014607 75.028387 74.864273 74.878880 74.878880 0.6667272 0.176869 -0.009265 76.259519 76.073385 76.082650 76.082650 0.7888823 0.208262 -0.001605 75.307229 75.097362 75.098967 75.098967 0.9334181 0.243971 0.007675 71.917012 71.680716 71.673041 71.673041 1.1044352 0.284231 0.017242 66.205116 65.938127 65.920885 65.920885 1.3067854 0.329383 0.025504 58.709290 58.405411 58.379907 58.379907 1.5462093 0.379841 0.031192 50.276130 49.927481 49.896289 49.896289 1.8294995 0.435797 0.033779 41.804587 41.402569 41.368790 41.368790 2.1646930 0.496855 0.033512 33.991153 33.527810 33.494298 33.494298 2.5612993 0.561649 0.031113 27.218418 26.687882 26.656769 26.656769 3.0305702 0.627379 0.027430 21.594665 20.994716 20.967286 20.967286 3.5858190 0.689464 0.023218 17.056311 16.390065 16.366847 16.366847 4.2427983 0.741693 0.019051 13.458752 12.736110 12.717059 12.717059 5.0201466 0.777135 0.015286 10.633965 9.872116 9.856830 9.856830 5.9399176 0.789760 0.012082 8.421702 7.644024 7.631942 7.631942 7.0282051 0.776193 0.009458 6.684329 5.917594 5.908136 5.908136 8.3158848 0.736879 0.007358 5.311752 4.582231 4.574873 4.574873 9.8394875 0.676105 0.005706 4.220245 3.549846 3.544140 3.544140 11.6422385 0.600863 0.004420 3.347989 2.751546 2.747126 2.747126 13.7752822 0.519040 0.003426 2.649531 2.133917 2.130491 2.130491 16.2991337 0.437672 0.002660 2.090726 1.655713 1.653054 1.653054 19.2853954 0.361866 0.002067 1.644967 1.285168 1.283101 1.283101 22.8187875 0.294572 0.001608 1.290801 0.997838 0.996229 0.996229 ============================= 24_16000 HF results # Total energies # With solvated electron(s) -1824.55696870 # No solvated electrons -1824.50636754 # VEBE (eV) 1.37693 # Umax (Bohr) 3.457254 (Ang) 1.829500 Umax_fit (Bohr) 3.765992 (Ang) 1.992876 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031993 -0.008651 20.379209 20.338565 20.347216 20.347216 0.0885483 0.040727 -0.010600 24.323990 24.272663 24.283263 24.283263 0.1047717 0.051640 -0.012848 28.630589 28.566101 28.578949 28.578949 0.1239675 0.065140 -0.015380 33.225467 33.144947 33.160327 33.160327 0.1466804 0.081640 -0.018149 38.031907 37.932118 37.950267 37.950267 0.1735546 0.101522 -0.021056 42.985719 42.863141 42.884197 42.884197 0.2053525 0.125105 -0.023933 48.043681 47.894643 47.918576 47.918576 0.2429764 0.152609 -0.026520 53.176632 52.997503 53.024023 53.024023 0.2874935 0.184167 -0.028438 58.342164 58.129559 58.157997 58.157997 0.3401670 0.219869 -0.029179 63.437941 63.188893 63.218072 63.218072 0.4024910 0.259877 -0.028101 68.247683 67.959705 67.987806 67.987806 0.4762337 0.304585 -0.024492 72.404656 72.075579 72.100071 72.100071 0.5634874 0.354655 -0.017739 75.402279 75.029885 75.047624 75.047624 0.6667272 0.410747 -0.007628 76.670666 76.252291 76.259919 76.259919 0.7888823 0.472748 0.005325 75.714436 75.247013 75.241688 75.241688 0.9334181 0.538714 0.019713 72.280704 71.761703 71.741990 71.741990 1.1044352 0.604085 0.033466 66.501378 65.930759 65.897293 65.897293 1.3067854 0.661926 0.044526 58.933290 58.315890 58.271364 58.271364 1.5462093 0.704617 0.051641 50.433263 49.780287 49.728646 49.728646 1.8294995 0.726591 0.054713 41.899039 41.227161 41.172448 41.172448 2.1646930 0.726505 0.054389 34.020988 33.348872 33.294483 33.294483 2.5612993 0.707295 0.051433 27.177631 26.521769 26.470336 26.470336 3.0305702 0.674076 0.046528 21.477691 20.850143 20.803615 20.803615 3.5858190 0.631495 0.040418 16.861398 16.270321 16.229903 16.229903 4.2427983 0.582366 0.033906 13.189487 12.641027 12.607121 12.607121 5.0201466 0.528121 0.027673 10.299783 9.799335 9.771662 9.771662 5.9399176 0.470028 0.022137 8.037778 7.589887 7.567750 7.567750 7.0282051 0.409987 0.017462 6.270534 5.878009 5.860547 5.860547 8.3158848 0.350485 0.013648 4.890299 4.553461 4.539814 4.539814 9.8394875 0.294049 0.010612 3.812394 3.528957 3.518345 3.518345 11.6422385 0.242666 0.008240 2.970858 2.736432 2.728192 2.728192 13.7752822 0.197507 0.006406 2.314166 2.123065 2.116659 2.116659 16.2991337 0.158953 0.004990 1.801945 1.647982 1.642992 1.642992 19.2853954 0.126791 0.003893 1.402569 1.279672 1.275778 1.275778 22.8187875 0.100443 0.003040 1.091312 0.993909 0.990869 0.990869 ============================= 24_16000 MP2 results # Total energies # With solvated electron(s) -1829.46762339 # No solvated electrons -1829.39710571 # VEBE (eV) 1.91888 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.100373 (Ang) 2.169823 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.027962 -0.007640 20.320089 20.284487 20.292127 20.292127 0.0885483 0.035586 -0.009407 24.245859 24.200866 24.210273 24.210273 0.1047717 0.045135 -0.011484 28.527120 28.470501 28.481985 28.481985 0.1239675 0.056999 -0.013888 33.088361 33.017474 33.031362 33.031362 0.1466804 0.071605 -0.016623 37.850510 37.762282 37.778905 37.778905 0.1735546 0.089395 -0.019664 42.746785 42.637726 42.657390 42.657390 0.2053525 0.110812 -0.022942 47.731508 47.597754 47.620696 47.620696 0.2429764 0.136291 -0.026309 52.773960 52.611360 52.637669 52.637669 0.2874935 0.166266 -0.029496 57.832322 57.636560 57.666056 57.666056 0.3401670 0.201196 -0.032062 62.808820 62.575562 62.607624 62.607624 0.4024910 0.241637 -0.033335 67.497891 67.222919 67.256254 67.256254 0.4762337 0.288289 -0.032404 71.551357 71.230664 71.263068 71.263068 0.5634874 0.341943 -0.028238 74.488448 74.118267 74.146505 74.146505 0.6667272 0.403101 -0.020010 75.766952 75.343841 75.363851 75.363851 0.7888823 0.471215 -0.007578 74.909893 74.431100 74.438678 74.438678 0.9334181 0.543715 0.008089 71.660426 71.124800 71.116711 71.116711 1.1044352 0.615414 0.024871 66.118319 65.527776 65.502905 65.502905 1.3067854 0.678990 0.040096 58.789655 58.150761 58.110665 58.110665 1.5462093 0.726921 0.051590 50.483892 49.808561 49.756971 49.756971 1.8294995 0.754319 0.058444 42.074509 41.378634 41.320190 41.320190 2.1646930 0.760869 0.060874 34.254923 33.554928 33.494054 33.494054 2.5612993 0.750308 0.059552 27.423313 26.732557 26.673005 26.673005 3.0305702 0.727749 0.055260 21.710359 21.037870 20.982610 20.982610 3.5858190 0.696802 0.048933 17.072009 16.424140 16.375207 16.375207 4.2427983 0.658468 0.041624 13.377024 12.760180 12.718556 12.718556 5.0201466 0.612245 0.034284 10.465906 9.887945 9.853661 9.853661 5.9399176 0.558035 0.027560 8.184320 7.653846 7.626286 7.626286 7.0282051 0.497318 0.021777 6.398833 5.923291 5.901515 5.901515 8.3158848 0.433084 0.017015 5.001321 4.585252 4.568237 4.568237 9.8394875 0.368974 0.013214 3.907060 3.551300 3.538087 3.538087 11.6422385 0.308295 0.010241 3.050305 2.752250 2.742010 2.742010 13.7752822 0.253394 0.007942 2.379831 2.134379 2.126438 2.126438 16.2991337 0.205499 0.006169 1.855496 1.656166 1.649997 1.649997 19.2853954 0.164897 0.004800 1.445758 1.285660 1.280860 1.280860 22.8187875 0.131231 0.003738 1.125834 0.998340 0.994602 0.994602 ============================= 24_16000 LDA results # Total energies # With solvated electron(s) -1821.39975259 # No solvated electrons -1821.29777928 # VEBE (eV) 2.77483 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.206646 (Ang) 2.226060 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032030 -0.010299 20.299992 20.257663 20.267962 20.267962 0.0885483 0.040601 -0.012733 24.233472 24.180138 24.192871 24.192871 0.1047717 0.051262 -0.015611 28.528549 28.461676 28.477287 28.477287 0.1239675 0.064414 -0.018953 33.110982 33.027615 33.046568 33.046568 0.1466804 0.080480 -0.022753 37.902154 37.798921 37.821674 37.821674 0.1735546 0.099887 -0.026955 42.834350 42.707508 42.734463 42.734463 0.2053525 0.123035 -0.031420 47.859138 47.704683 47.736103 47.736103 0.2429764 0.150278 -0.035887 52.941269 52.755104 52.790991 52.790991 0.2874935 0.181912 -0.039920 58.033577 57.811745 57.851665 57.851665 0.3401670 0.218190 -0.042856 63.034379 62.773333 62.816189 62.816189 0.4024910 0.259362 -0.043759 67.738938 67.435817 67.479576 67.479576 0.4762337 0.305727 -0.041458 71.807504 71.460319 71.501777 71.501777 0.5634874 0.357586 -0.034734 74.774919 74.382599 74.417333 74.417333 0.6667272 0.414944 -0.022736 76.115625 75.677945 75.700681 75.700681 0.7888823 0.476912 -0.005554 75.359261 74.876795 74.882349 74.882349 0.9334181 0.540979 0.015284 72.235718 71.710023 71.694739 71.694739 1.1044352 0.602637 0.036820 66.812553 66.246736 66.209916 66.209916 1.3067854 0.655872 0.055464 59.560349 58.959941 58.904477 58.904477 1.5462093 0.694961 0.068444 51.269515 50.642998 50.574554 50.574554 1.8294995 0.717148 0.074934 42.818292 42.176078 42.101144 42.101144 2.1646930 0.724301 0.075867 34.920472 34.272038 34.196171 34.196171 2.5612993 0.721647 0.072799 27.996908 27.348060 27.275261 27.275261 3.0305702 0.714197 0.067042 22.194753 21.547598 21.480556 21.480556 3.5858190 0.703493 0.059585 17.478360 16.834452 16.774867 16.774867 4.2427983 0.687070 0.051287 13.718683 13.082900 13.031613 13.031613 5.0201466 0.660728 0.042922 10.754886 10.137080 10.094158 10.094158 5.9399176 0.621525 0.035092 8.429911 7.843478 7.808386 7.808386 7.0282051 0.569501 0.028167 6.607587 6.066253 6.038086 6.038086 8.3158848 0.507668 0.022311 5.177846 4.692488 4.670177 4.670177 9.8394875 0.440801 0.017532 4.055019 3.631750 3.614218 3.614218 11.6422385 0.373876 0.013736 3.173085 2.812944 2.799209 2.799209 13.7752822 0.310897 0.010766 2.480743 2.180612 2.169846 2.169846 16.2991337 0.254399 0.008451 1.937699 1.691752 1.683301 1.683301 19.2853954 0.205532 0.006641 1.512168 1.313277 1.306636 1.306636 22.8187875 0.164416 0.005218 1.179077 1.019880 1.014661 1.014661 ============================= 24_16000 B3LYP results # Total energies # With solvated electron(s) -1834.52222432 # No solvated electrons -1834.43828426 # VEBE (eV) 2.28413 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.265106 (Ang) 2.256996 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.034002 -0.012132 20.380531 20.334397 20.346529 20.346529 0.0885483 0.043109 -0.015033 24.327243 24.269101 24.284134 24.284134 0.1047717 0.054426 -0.018467 28.635897 28.563004 28.581471 28.581471 0.1239675 0.068359 -0.022458 33.231970 33.141153 33.163611 33.163611 0.1466804 0.085324 -0.026986 38.036827 37.924517 37.951503 37.951503 0.1735546 0.105707 -0.031964 42.983154 42.845483 42.877447 42.877447 0.2053525 0.129838 -0.037196 48.023387 47.856353 47.893549 47.893549 0.2429764 0.157947 -0.042333 53.123359 52.923079 52.965412 52.965412 0.2874935 0.190150 -0.046825 58.236453 57.999478 58.046303 58.046303 0.3401670 0.226465 -0.049871 63.259562 62.983226 63.033097 63.033097 0.4024910 0.266883 -0.050396 67.982652 67.665373 67.715769 67.715769 0.4762337 0.311465 -0.047129 72.055456 71.696862 71.743991 71.743991 0.5634874 0.360389 -0.038833 74.998228 74.599006 74.637839 74.637839 0.6667272 0.413764 -0.024765 76.272038 75.833509 75.858274 75.858274 0.7888823 0.471102 -0.005264 75.402869 74.926503 74.931767 74.931767 0.9334181 0.530607 0.017804 72.133678 71.620875 71.603071 71.603071 1.1044352 0.588680 0.041146 66.560815 66.013281 65.972135 65.972135 1.3067854 0.640154 0.060955 59.188082 58.608883 58.547928 58.547928 1.5462093 0.679708 0.074391 50.828320 50.223003 50.148612 50.148612 1.8294995 0.704178 0.080650 42.363066 41.739538 41.658888 41.658888 2.1646930 0.714247 0.080739 34.493530 33.860022 33.779283 33.779283 2.5612993 0.713734 0.076350 27.622039 26.984655 26.908305 26.908305 3.0305702 0.706771 0.069037 21.879808 21.242074 21.173037 21.173037 3.5858190 0.694954 0.060083 17.221229 16.586358 16.526275 16.526275 4.2427983 0.676598 0.050592 13.512632 12.886626 12.836034 12.836034 5.0201466 0.648452 0.041450 10.591874 9.984872 9.943422 9.943422 5.9399176 0.608224 0.033238 8.302160 7.727174 7.693936 7.693936 7.0282051 0.556180 0.026232 6.508187 5.978238 5.952007 5.952007 8.3158848 0.495210 0.020480 5.100921 4.626190 4.605710 4.605710 9.8394875 0.429780 0.015899 3.995699 3.581818 3.565920 3.565920 11.6422385 0.364527 0.012331 3.127412 2.775216 2.762885 2.762885 13.7752822 0.303193 0.009585 2.445561 2.151954 2.142368 2.142368 16.2991337 0.248167 0.007475 1.910550 1.669858 1.662383 1.662383 19.2853954 0.200548 0.005844 1.491172 1.296468 1.290624 1.290624 22.8187875 0.160458 0.004574 1.162809 1.006925 1.002350 1.002350 ============================= 24_16000 BHLYP results # Total energies # With solvated electron(s) -1833.43689532 # No solvated electrons -1833.36231183 # VEBE (eV) 2.02952 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.092389 (Ang) 2.165598 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.034741 -0.012359 20.392829 20.345729 20.358088 20.358088 0.0885483 0.044092 -0.015299 24.341741 24.282350 24.297649 24.297649 0.1047717 0.055719 -0.018768 28.653008 28.578521 28.597289 28.597289 0.1239675 0.070037 -0.022777 33.252452 33.159638 33.182415 33.182415 0.1466804 0.087452 -0.027295 38.062068 37.947321 37.974616 37.974616 0.1735546 0.108333 -0.032210 43.015540 42.874997 42.907207 42.907207 0.2053525 0.132964 -0.037299 48.066638 47.896375 47.933674 47.933674 0.2429764 0.161506 -0.042182 53.182634 52.978946 53.021128 53.021128 0.2874935 0.193985 -0.046273 58.317891 58.077633 58.123906 58.123906 0.3401670 0.230312 -0.048753 63.368845 63.089780 63.138533 63.138533 0.4024910 0.270388 -0.048560 68.122305 67.803357 67.851917 67.851917 0.4762337 0.314245 -0.044482 72.221118 71.862391 71.906873 71.906873 0.5634874 0.362134 -0.035417 75.175150 74.777599 74.813016 74.813016 0.6667272 0.414361 -0.020816 76.434233 75.999056 76.019872 76.019872 0.7888823 0.470731 -0.001236 75.517599 75.045632 75.046868 75.046868 0.9334181 0.529741 0.021308 72.171788 71.663355 71.642047 71.642047 1.1044352 0.587958 0.043542 66.508762 65.964346 65.920804 65.920804 1.3067854 0.640144 0.061872 59.053959 58.475687 58.413815 58.413815 1.5462093 0.680558 0.073765 50.637356 50.030563 49.956798 49.956798 1.8294995 0.705206 0.078654 42.146161 41.519609 41.440955 41.440955 2.1646930 0.713619 0.077635 34.276546 33.640562 33.562927 33.562927 2.5612993 0.708589 0.072416 27.420783 26.784610 26.712194 26.712194 3.0305702 0.693930 0.064574 21.700546 21.071190 21.006616 21.006616 3.5858190 0.671946 0.055428 17.063920 16.447402 16.391974 16.391974 4.2427983 0.642512 0.046077 13.374378 12.777943 12.731866 12.731866 5.0201466 0.604257 0.037339 10.469363 9.902445 9.865106 9.865106 5.9399176 0.556504 0.029687 8.192915 7.666098 7.636411 7.636411 7.0282051 0.500465 0.023286 6.410868 5.933688 5.910402 5.910402 8.3158848 0.439163 0.018105 5.015011 4.593953 4.575848 4.575848 9.8394875 0.376502 0.014016 3.920972 3.558486 3.544470 3.544470 11.6422385 0.316170 0.010847 3.063509 2.758186 2.747339 2.747339 13.7752822 0.260897 0.008415 2.391823 2.139341 2.130926 2.130926 16.2991337 0.212234 0.006550 1.866046 1.660362 1.653813 1.653813 19.2853954 0.170700 0.005111 1.454805 1.289216 1.284105 1.284105 22.8187875 0.136088 0.003993 1.133426 1.001331 0.997338 0.997338 ============================= 29_1000 HF results # Total energies # With solvated electron(s) -2204.67244318 # No solvated electrons -2204.60045565 # VEBE (eV) 1.95888 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.793378 (Ang) 2.007368 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032549 -0.008536 24.621658 24.580573 24.589109 24.589109 0.0885483 0.041468 -0.010424 29.387443 29.335551 29.345975 29.345975 0.1047717 0.052621 -0.012582 34.590235 34.525032 34.537614 34.537614 0.1239675 0.066422 -0.014987 40.141134 40.059725 40.074712 40.074712 0.1466804 0.083287 -0.017581 45.947392 45.846524 45.864105 45.864105 0.1735546 0.103592 -0.020255 51.931384 51.807537 51.827792 51.827792 0.2053525 0.127631 -0.022833 58.040793 57.890329 57.913162 57.913162 0.2429764 0.155592 -0.025050 64.240269 64.059627 64.084677 64.084677 0.2874935 0.187544 -0.026537 70.478398 70.264317 70.290854 70.290854 0.3401670 0.223498 -0.026806 76.631290 76.380986 76.407792 76.407792 0.4024910 0.263538 -0.025252 82.437295 82.148505 82.173757 82.173757 0.4762337 0.307980 -0.021225 87.452871 87.123666 87.144891 87.144891 0.5634874 0.357459 -0.014181 91.065429 90.693789 90.707970 90.707970 0.6667272 0.412661 -0.003976 92.585858 92.169221 92.173197 92.173197 0.7888823 0.473562 0.008813 91.415114 90.950365 90.941552 90.941552 0.9334181 0.538363 0.022750 87.247299 86.731686 86.708936 86.708936 1.1044352 0.602732 0.035810 80.241910 79.674988 79.639178 79.639178 1.3067854 0.660064 0.046064 71.073235 70.459235 70.413171 70.413171 1.5462093 0.703042 0.052416 60.780387 60.129761 60.077345 60.077345 1.8294995 0.726082 0.054873 50.453237 49.782028 49.727155 49.727155 2.1646930 0.727355 0.054125 40.929088 40.255858 40.201733 40.201733 2.5612993 0.709029 0.050945 32.664471 32.006387 31.955442 31.955442 3.0305702 0.675522 0.046003 25.787339 25.157820 25.111817 25.111817 3.5858190 0.631257 0.039987 20.222042 19.630772 19.590785 19.590785 4.2427983 0.579464 0.033634 15.798271 15.252441 15.218807 15.218807 5.0201466 0.522320 0.027560 12.319430 11.824670 11.797110 11.797110 5.9399176 0.461749 0.022146 9.598946 9.159343 9.137197 9.137197 7.0282051 0.400023 0.017549 7.476438 7.093964 7.076415 7.076415 8.3158848 0.339766 0.013774 5.821720 5.495728 5.481954 5.481954 9.8394875 0.283447 0.010751 4.532130 4.259434 4.248683 4.248683 11.6422385 0.232829 0.008373 3.527410 3.302954 3.294581 3.294581 13.7752822 0.188780 0.006522 2.744816 2.562557 2.556036 2.556036 16.2991337 0.151423 0.005084 2.135316 1.988977 1.983893 1.983893 19.2853954 0.120401 0.003964 1.660697 1.544261 1.540296 1.540296 22.8187875 0.095083 0.003091 1.291218 1.199226 1.196135 1.196135 ============================= 29_1000 LDA results # Total energies # With solvated electron(s) -2200.85367405 # No solvated electrons -2200.73023300 # VEBE (eV) 3.35900 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.052994 (Ang) 2.144751 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033184 -0.010119 24.525860 24.482557 24.492676 24.492676 0.0885483 0.042136 -0.012468 29.278062 29.223458 29.235926 29.235926 0.1047717 0.053287 -0.015226 34.467040 34.398527 34.413753 34.413753 0.1239675 0.067058 -0.018404 40.003052 39.917590 39.935994 39.935994 0.1466804 0.083880 -0.021987 45.791043 45.685176 45.707163 45.707163 0.1735546 0.104175 -0.025908 51.749110 51.619027 51.644935 51.644935 0.2053525 0.128319 -0.030024 57.818623 57.660280 57.690304 57.690304 0.2429764 0.156612 -0.034078 63.956852 63.766162 63.800240 63.800240 0.2874935 0.189279 -0.037644 70.106665 69.879742 69.917386 69.917386 0.3401670 0.226486 -0.040081 76.145070 75.878503 75.918584 75.918584 0.4024910 0.268408 -0.040490 81.824614 81.515716 81.556206 81.556206 0.4762337 0.315320 -0.037738 86.734785 86.381727 86.419465 86.419465 0.5634874 0.367572 -0.030652 90.313571 89.915347 89.945999 89.945999 0.6667272 0.425286 -0.018428 91.925834 91.482120 91.500548 91.500548 0.7888823 0.487688 -0.001217 91.002653 90.513748 90.514965 90.514965 0.9334181 0.552288 0.019389 87.216267 86.683368 86.663979 86.663979 1.1044352 0.614510 0.040399 80.646383 80.072272 80.031873 80.031873 1.3067854 0.668280 0.058288 71.860855 71.250863 71.192575 71.192575 1.5462093 0.707781 0.070420 61.817621 61.180260 61.109840 61.109840 1.8294995 0.729834 0.076093 51.583942 50.930201 50.854108 50.854108 2.1646930 0.735418 0.076331 42.026941 41.367854 41.291523 41.291523 2.5612993 0.728800 0.072767 33.654935 32.998902 32.926135 32.926135 3.0305702 0.714569 0.066769 26.642287 25.994487 25.927718 25.927718 3.5858190 0.694883 0.059342 20.942914 20.307373 20.248031 20.248031 4.2427983 0.668780 0.051295 16.400143 15.782658 15.731363 15.731363 5.0201466 0.633727 0.043282 12.820712 12.230267 12.186985 12.186985 5.9399176 0.588031 0.035785 10.016441 9.464194 9.428410 9.428410 7.0282051 0.532356 0.029100 7.823804 7.320548 7.291448 7.291448 8.3158848 0.469733 0.023368 6.109684 5.663319 5.639951 5.639951 9.8394875 0.404467 0.018607 4.769379 4.383520 4.364912 4.364912 11.6422385 0.340778 0.014748 3.721419 3.395389 3.380641 3.380641 13.7752822 0.281871 0.011664 2.902257 2.632050 2.620386 2.620386 16.2991337 0.229644 0.009210 2.262161 2.041727 2.032517 2.032517 19.2853954 0.184846 0.007259 1.762210 1.584622 1.577363 1.577363 22.8187875 0.147395 0.005707 1.371968 1.230279 1.224573 1.224573 ============================= 29_1000 B3LYP results # Total energies # With solvated electron(s) -2216.70522646 # No solvated electrons -2216.60044324 # VEBE (eV) 2.85130 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.127687 (Ang) 2.184277 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.035208 -0.012116 24.623496 24.576172 24.588288 24.588288 0.0885483 0.044704 -0.014977 29.391749 29.332068 29.347045 29.347045 0.1047717 0.056521 -0.018346 34.597211 34.522344 34.540690 34.540690 0.1239675 0.071079 -0.022240 40.149800 40.056481 40.078721 40.078721 0.1466804 0.088804 -0.026626 45.954453 45.839023 45.865649 45.865649 0.1735546 0.110076 -0.031409 51.929764 51.788279 51.819688 51.819688 0.2053525 0.135196 -0.036381 58.018160 57.846583 57.882964 57.882964 0.2429764 0.164342 -0.041194 64.178228 63.972692 64.013886 64.013886 0.2874935 0.197553 -0.045295 70.353477 70.110629 70.155924 70.155924 0.3401670 0.234760 -0.047894 76.419141 76.136487 76.184381 76.184381 0.4024910 0.275877 -0.047941 82.121252 81.797434 81.845375 81.845375 0.4762337 0.320938 -0.044198 87.036416 86.671280 86.715478 86.715478 0.5634874 0.370176 -0.035468 90.584796 90.179152 90.214620 90.214620 0.6667272 0.423823 -0.021064 92.114959 91.670072 91.691136 91.691136 0.7888823 0.481523 -0.001393 91.053647 90.570731 90.572124 90.572124 0.9334181 0.541521 0.021593 87.089307 86.569379 86.547786 86.547786 1.1044352 0.600158 0.044556 80.337161 79.781559 79.737003 79.737003 1.3067854 0.652193 0.063746 71.405881 70.817434 70.753688 70.753688 1.5462093 0.692180 0.076462 61.280583 60.664865 60.588403 60.588403 1.8294995 0.716536 0.082044 51.031822 50.397330 50.315286 50.315286 2.1646930 0.725081 0.081593 41.510633 40.867145 40.785552 40.785552 2.5612993 0.720667 0.076863 33.202515 32.558711 32.481848 32.481848 3.0305702 0.706901 0.069412 26.262636 25.625147 25.555735 25.555735 3.5858190 0.685808 0.060492 20.633053 20.007737 19.947245 19.947245 4.2427983 0.657082 0.051138 16.151612 15.545668 15.494530 15.494530 5.0201466 0.619209 0.042156 12.623525 12.046472 12.004316 12.004316 5.9399176 0.571353 0.034064 9.861009 9.323720 9.289656 9.289656 7.0282051 0.514645 0.027111 7.701735 7.214201 7.187090 7.187090 8.3158848 0.452183 0.021348 6.014011 5.583176 5.561828 5.561828 9.8394875 0.388052 0.016708 4.694482 4.323139 4.306431 4.306431 11.6422385 0.326109 0.013049 3.662818 3.349758 3.336709 3.336709 13.7752822 0.269199 0.010194 2.856398 2.597393 2.587199 2.587199 16.2991337 0.218961 0.007971 2.226250 2.015261 2.007289 2.007289 19.2853954 0.175995 0.006235 1.734074 1.564314 1.558079 1.558079 22.8187875 0.140158 0.004873 1.349923 1.214639 1.209766 1.209766 ============================= 29_1000 BHLYP results # Total energies # With solvated electron(s) -2215.39919195 # No solvated electrons -2215.30337507 # VEBE (eV) 2.60731 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.036014 (Ang) 2.135766 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.035687 -0.012322 24.637811 24.589802 24.602124 24.602124 0.0885483 0.045344 -0.015219 29.408548 29.347985 29.363204 29.363204 0.1047717 0.057367 -0.018620 34.616948 34.540961 34.559581 34.559581 0.1239675 0.072179 -0.022530 40.173338 40.078629 40.101159 40.101159 0.1466804 0.090194 -0.026904 45.983415 45.866317 45.893221 45.893221 0.1735546 0.111774 -0.031623 51.966986 51.823589 51.855212 51.855212 0.2053525 0.137178 -0.036453 58.068104 57.894473 57.930926 57.930926 0.2429764 0.166518 -0.041010 64.247117 64.039589 64.080599 64.080599 0.2874935 0.199749 -0.044712 70.448745 70.204284 70.248996 70.248996 0.3401670 0.236697 -0.046749 76.547688 76.264242 76.310991 76.310991 0.4024910 0.277181 -0.046090 82.286162 81.962891 82.008981 82.008981 0.4762337 0.321186 -0.041564 87.232407 86.869657 86.911221 86.911221 0.5634874 0.368977 -0.032120 90.793947 90.392850 90.424970 90.424970 0.6667272 0.420945 -0.017272 92.305674 91.867457 91.884729 91.884729 0.7888823 0.477007 0.002354 91.186130 90.711477 90.709123 90.709123 0.9334181 0.535745 0.024682 87.128216 86.617153 86.592471 86.592471 1.1044352 0.593788 0.046425 80.266353 79.718990 79.672565 79.672565 1.3067854 0.645993 0.064072 71.235789 70.653868 70.589796 70.589796 1.5462093 0.686679 0.075238 61.042592 60.431151 60.355913 60.355913 1.8294995 0.711596 0.079489 50.764084 50.131977 50.052488 50.052488 2.1646930 0.719564 0.077999 41.245079 40.603514 40.525515 40.525515 2.5612993 0.712490 0.072513 32.959011 32.319034 32.246521 32.246521 3.0305702 0.693590 0.064592 26.049651 25.420653 25.356061 25.356061 3.5858190 0.665344 0.055507 20.451311 19.841474 19.785967 19.785967 4.2427983 0.628644 0.046291 15.997906 15.415553 15.369262 15.369262 5.0201466 0.583478 0.037690 12.493472 11.947684 11.909994 11.909994 5.9399176 0.530318 0.030134 9.750591 9.250408 9.220273 9.220273 7.0282051 0.471018 0.023777 7.607857 7.160616 7.136839 7.136839 8.3158848 0.408741 0.018595 5.934451 5.544305 5.525709 5.525709 9.8394875 0.347103 0.014473 4.627563 4.294933 4.280460 4.280460 11.6422385 0.289210 0.011251 3.607095 3.329136 3.317885 3.317885 13.7752822 0.237132 0.008756 2.810502 2.582126 2.573370 2.573370 16.2991337 0.191872 0.006824 2.188850 2.003802 1.996978 1.996978 19.2853954 0.153604 0.005322 1.703895 1.555613 1.550291 1.550291 22.8187875 0.121953 0.004151 1.325780 1.207979 1.203827 1.203827 ============================= 30_12000 HF results # Total energies # With solvated electron(s) -2280.68698197 # No solvated electrons -2280.64649731 # VEBE (eV) 1.10164 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.519964 (Ang) 5.037746 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010449 -0.001611 25.454290 25.442230 25.443841 25.443841 0.0885483 0.013333 -0.001903 30.380055 30.364819 30.366722 30.366722 0.1047717 0.016959 -0.002213 35.756856 35.737684 35.739897 35.739897 0.1239675 0.021486 -0.002531 41.492542 41.468525 41.471056 41.471056 0.1466804 0.027084 -0.002848 47.490969 47.461037 47.463885 47.463885 0.1735546 0.033939 -0.003153 53.671643 53.634551 53.637704 53.637704 0.2053525 0.042240 -0.003438 59.980260 59.934582 59.938020 59.938020 0.2429764 0.052186 -0.003687 66.380079 66.324206 66.327893 66.327893 0.2874935 0.063995 -0.003871 72.817753 72.749887 72.753758 72.753758 0.3401670 0.077938 -0.003929 79.164940 79.083073 79.087002 79.087002 0.4024910 0.094394 -0.003734 85.150715 85.052587 85.056321 85.056321 0.4762337 0.113920 -0.003074 90.315833 90.198839 90.201913 90.201913 0.5634874 0.137292 -0.001675 94.025940 93.886973 93.888648 93.888648 0.6667272 0.165440 0.000700 95.567356 95.402616 95.401916 95.401916 0.7888823 0.199237 0.004071 94.319928 94.124762 94.120691 94.120691 0.9334181 0.239243 0.008080 89.968382 89.737219 89.729139 89.729139 1.1044352 0.285616 0.012045 82.682345 82.408774 82.396729 82.396729 1.3067854 0.338240 0.015239 73.168471 72.845470 72.830231 72.830231 1.5462093 0.396810 0.017218 62.513638 62.134046 62.116828 62.116828 1.8294995 0.460574 0.017919 51.855422 51.412767 51.394848 51.394848 2.1646930 0.527837 0.017524 42.063237 41.552924 41.535400 41.535400 2.5612993 0.595495 0.016313 33.603598 33.024416 33.008103 33.008103 3.0305702 0.658782 0.014585 26.596286 25.952089 25.937504 25.937504 3.5858190 0.711537 0.012622 20.948261 20.249346 20.236724 20.236724 4.2427983 0.747140 0.010651 16.470447 15.733958 15.723307 15.723307 5.0201466 0.760046 0.008818 12.950521 12.199293 12.190475 12.190475 5.9399176 0.747405 0.007196 10.190814 9.450606 9.443409 9.443409 7.0282051 0.710029 0.005804 8.024551 7.320326 7.314522 7.314522 8.3158848 0.652250 0.004637 6.319249 5.671636 5.666999 5.666999 9.8394875 0.580724 0.003676 4.973133 4.396085 4.392409 4.392409 11.6422385 0.502798 0.002899 3.908885 3.408986 3.406087 3.406087 13.7752822 0.425014 0.002278 3.067421 2.644685 2.642406 2.642406 16.2991337 0.352212 0.001786 2.402916 2.052489 2.050704 2.050704 19.2853954 0.287286 0.001397 1.879236 1.593348 1.591951 1.591951 22.8187875 0.231444 0.001091 1.467530 1.237177 1.236086 1.236086 ============================= 30_12000 LDA results # Total energies # With solvated electron(s) -2276.73455101 # No solvated electrons -2276.65480342 # VEBE (eV) 2.17004 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 8.964941 (Ang) 4.744040 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.020569 -0.007098 25.363546 25.335879 25.342977 25.342977 0.0885483 0.025849 -0.008812 30.277451 30.242790 30.251602 30.251602 0.1047717 0.032361 -0.010859 35.642659 35.599439 35.610298 35.610298 0.1239675 0.040359 -0.013268 41.366226 41.312599 41.325867 41.325867 0.1466804 0.050140 -0.016055 47.349714 47.283519 47.299574 47.299574 0.1735546 0.062053 -0.019202 53.508291 53.427036 53.446238 53.446238 0.2053525 0.076493 -0.022641 59.781226 59.682092 59.704733 59.704733 0.2429764 0.093900 -0.026214 66.124277 66.004163 66.030377 66.030377 0.2874935 0.114738 -0.029631 72.478354 72.333985 72.363616 72.363616 0.3401670 0.139466 -0.032416 78.716290 78.544408 78.576824 78.576824 0.4024910 0.168489 -0.033847 84.582165 84.379829 84.413676 84.413676 0.4762337 0.202073 -0.032965 89.651210 89.416172 89.449137 89.449137 0.5634874 0.240231 -0.028687 93.341464 93.072546 93.101233 93.101233 0.6667272 0.282540 -0.020132 94.994508 94.691836 94.711968 94.711968 0.7888823 0.327938 -0.007148 94.019606 93.684520 93.691668 93.691668 0.9334181 0.374771 0.009210 90.075746 89.710185 89.700975 89.700975 1.1044352 0.421305 0.026619 83.246025 82.851339 82.824720 82.824720 1.3067854 0.466513 0.042163 74.123450 73.699100 73.656937 73.656937 1.5462093 0.510361 0.053436 63.709314 63.252389 63.198953 63.198953 1.8294995 0.553359 0.059355 53.118841 52.624837 52.565482 52.565482 2.1646930 0.595884 0.060184 43.255307 42.719607 42.659423 42.659423 2.5612993 0.637604 0.057015 34.642367 34.061778 34.004763 34.004763 3.0305702 0.676954 0.051222 27.451241 26.825509 26.774287 26.774287 3.5858190 0.710837 0.044125 21.623271 20.956559 20.912434 20.912434 4.2427983 0.734765 0.036803 16.987932 16.289970 16.253167 16.253167 5.0201466 0.743685 0.029980 13.340322 12.626617 12.596637 12.596637 5.9399176 0.733410 0.024032 10.482954 9.773575 9.749543 9.749543 7.0282051 0.702128 0.019061 8.244879 7.561813 7.542751 7.542751 8.3158848 0.651339 0.015019 6.487639 5.851319 5.836300 5.836300 9.8394875 0.585685 0.011790 5.103741 4.529845 4.518055 4.518055 11.6422385 0.511648 0.009240 4.011434 3.509027 3.499787 3.499787 13.7752822 0.435785 0.007239 3.148585 2.720039 2.712800 2.712800 16.2991337 0.363373 0.005670 2.467379 2.109677 2.104007 2.104007 19.2853954 0.297836 0.004439 1.930428 1.637031 1.632592 1.632592 22.8187875 0.240845 0.003471 1.508084 1.270711 1.267239 1.267239 ============================= 30_12000 B3LYP results # Total energies # With solvated electron(s) -2293.12687144 # No solvated electrons -2293.06063152 # VEBE (eV) 1.80248 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.336801 (Ang) 4.940820 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.019497 -0.006806 25.462143 25.435840 25.442646 25.442646 0.0885483 0.024587 -0.008430 30.391994 30.358977 30.367407 30.367407 0.1047717 0.030882 -0.010358 35.773443 35.732203 35.742561 35.742561 0.1239675 0.038624 -0.012607 41.513184 41.461953 41.474560 41.474560 0.1466804 0.048077 -0.015174 47.512751 47.449500 47.464674 47.464674 0.1735546 0.059531 -0.018026 53.687826 53.610269 53.628295 53.628295 0.2053525 0.073286 -0.021070 59.978765 59.884409 59.905479 59.905479 0.2429764 0.089645 -0.024131 66.342678 66.228902 66.253033 66.253033 0.2874935 0.108893 -0.026913 72.721114 72.585308 72.612221 72.612221 0.3401670 0.131287 -0.028953 78.985011 78.824771 78.853724 78.853724 0.4024910 0.157038 -0.029597 84.871604 84.684969 84.714566 84.714566 0.4762337 0.186305 -0.028006 89.942669 89.728358 89.756364 89.756364 0.5634874 0.219175 -0.023285 93.597730 93.355270 93.378555 93.378555 0.6667272 0.255557 -0.014790 95.161607 94.891260 94.906050 94.906050 0.7888823 0.295045 -0.002583 94.039522 93.741894 93.744477 93.744477 0.9334181 0.336894 0.012180 89.908070 89.583356 89.571176 89.571176 1.1044352 0.380367 0.027298 82.888202 82.535133 82.507835 82.507835 1.3067854 0.425277 0.040206 73.616188 73.231117 73.190911 73.190911 1.5462093 0.472047 0.048972 63.121908 62.698833 62.649861 62.649861 1.8294995 0.521094 0.052925 52.523536 52.055367 52.002442 52.002442 2.1646930 0.572090 0.052547 42.706487 42.186944 42.134397 42.134397 2.5612993 0.623521 0.048954 34.169547 33.594980 33.546026 33.546026 3.0305702 0.672467 0.043398 27.063299 26.434230 26.390832 26.390832 3.5858190 0.714605 0.036996 21.316318 20.638709 20.601713 20.601713 4.2427983 0.744617 0.030607 16.751786 16.037776 16.007169 16.007169 5.0201466 0.757167 0.024778 13.162547 12.430158 12.405380 12.405380 5.9399176 0.748326 0.019757 10.351208 9.622639 9.602882 9.602882 7.0282051 0.716922 0.015595 8.148252 7.446925 7.431330 7.431330 8.3158848 0.665162 0.012228 6.417227 5.764293 5.752065 5.752065 9.8394875 0.598206 0.009552 5.052634 4.463981 4.454428 4.454428 11.6422385 0.522790 0.007451 3.974405 3.459067 3.451616 3.451616 13.7752822 0.445555 0.005811 3.121733 2.681989 2.676177 2.676177 16.2991337 0.371804 0.004534 2.447836 2.080566 2.076032 2.076032 19.2853954 0.304985 0.003537 1.916116 1.614669 1.611131 1.611131 22.8187875 0.246803 0.002759 1.497522 1.253478 1.250719 1.250719 ============================= 30_12000 BHLYP results # Total energies # With solvated electron(s) -2291.77872559 # No solvated electrons -2291.72301225 # VEBE (eV) 1.51604 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.182401 (Ang) 4.859116 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.017291 -0.005778 25.474192 25.451123 25.456901 25.456901 0.0885483 0.021865 -0.007135 30.405906 30.376906 30.384041 30.384041 0.1047717 0.027542 -0.008733 35.789531 35.753256 35.761989 35.761989 0.1239675 0.034536 -0.010581 41.532157 41.487040 41.497621 41.497621 0.1466804 0.043083 -0.012669 47.536088 47.480336 47.493005 47.493005 0.1735546 0.053428 -0.014958 53.718237 53.649851 53.664809 53.664809 0.2053525 0.065814 -0.017361 60.020632 59.937457 59.954818 59.954818 0.2429764 0.080473 -0.019724 66.402201 66.302004 66.321728 66.321728 0.2874935 0.097615 -0.021791 72.805749 72.686343 72.708134 72.708134 0.3401670 0.117435 -0.023176 79.101681 78.961070 78.984246 78.984246 0.4024910 0.140125 -0.023339 85.023313 84.859849 84.883188 84.883188 0.4762337 0.165912 -0.021601 90.123824 89.936311 89.957912 89.957912 0.5634874 0.195082 -0.017258 93.789774 93.577434 93.594692 93.594692 0.6667272 0.227919 -0.009840 95.332067 95.094308 95.104148 95.104148 0.7888823 0.264549 0.000513 94.147847 93.883811 93.883298 93.883298 0.9334181 0.304843 0.012749 89.918905 89.626811 89.614062 89.614062 1.1044352 0.348590 0.024986 82.786687 82.463083 82.438097 82.438097 1.3067854 0.395846 0.035127 73.415378 73.054659 73.019532 73.019532 1.5462093 0.446928 0.041681 62.856554 62.451307 62.409626 62.409626 1.8294995 0.501838 0.044228 52.235032 51.777422 51.733194 51.733194 2.1646930 0.559555 0.043283 42.429275 41.913003 41.869720 41.869720 2.5612993 0.617604 0.039835 33.925045 33.347276 33.307441 33.307441 3.0305702 0.671954 0.034945 26.860469 26.223460 26.188515 26.188515 3.5858190 0.717256 0.029527 21.155090 20.467361 20.437834 20.437834 4.2427983 0.747582 0.024256 16.626721 15.903395 15.879139 15.879139 5.0201466 0.757667 0.019529 13.065878 12.327740 12.308211 12.308211 5.9399176 0.744393 0.015511 10.275140 9.546257 9.530747 9.530747 7.0282051 0.707876 0.012207 8.086452 7.390783 7.378576 7.378576 8.3158848 0.651620 0.009549 6.365393 5.723322 5.713773 5.713773 9.8394875 0.581642 0.007443 5.008282 4.434083 4.426640 4.426640 11.6422385 0.504930 0.005794 3.936259 3.437122 3.431328 3.431328 13.7752822 0.427909 0.004510 3.089126 2.665726 2.661217 2.661217 16.2991337 0.355436 0.003511 2.420310 2.068386 2.064875 2.064875 19.2853954 0.290496 0.002735 1.893220 1.605459 1.602724 1.602724 22.8187875 0.234415 0.002130 1.478747 1.246462 1.244332 1.244332 ============================= 30_3000 HF results # Total energies # With solvated electron(s) -2280.67807186 # No solvated electrons -2280.62478876 # VEBE (eV) 1.44991 # Umax (Bohr) 3.457254 (Ang) 1.829500 Umax_fit (Bohr) 3.679352 (Ang) 1.947029 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.035103 -0.010093 25.472126 25.426930 25.437023 25.437023 0.0885483 0.044653 -0.012385 30.402554 30.345516 30.357901 30.357901 0.1047717 0.056564 -0.015036 35.785092 35.713492 35.728528 35.728528 0.1239675 0.071269 -0.018029 41.527764 41.438466 41.456495 41.456495 0.1466804 0.089193 -0.021302 47.534593 47.424098 47.445400 47.445400 0.1735546 0.110718 -0.024735 53.725234 53.589781 53.614516 53.614516 0.2053525 0.136133 -0.028119 60.045492 59.881240 59.909359 59.909359 0.2429764 0.165599 -0.031136 66.458696 66.261961 66.293097 66.293097 0.2874935 0.199140 -0.033330 72.911527 72.679057 72.712387 72.712387 0.3401670 0.236695 -0.034099 79.275672 79.004878 79.038977 79.038977 0.4024910 0.278228 -0.032708 85.280293 84.969357 85.002065 85.002065 0.4762337 0.323902 -0.028372 90.466400 90.114126 90.142498 90.142498 0.5634874 0.374139 -0.020447 94.200129 93.805543 93.825990 93.825990 0.6667272 0.429338 -0.008766 95.768482 95.330378 95.339144 95.339144 0.7888823 0.489099 0.006016 94.551798 94.068715 94.062699 94.062699 0.9334181 0.551208 0.022274 90.234171 89.705237 89.682963 89.682963 1.1044352 0.611057 0.037696 82.981790 82.408429 82.370733 82.370733 1.3067854 0.662226 0.050004 73.493305 72.881083 72.831079 72.831079 1.5462093 0.698284 0.057774 62.843403 62.202893 62.145119 62.145119 1.8294995 0.714965 0.060802 52.158039 51.503876 51.443074 51.443074 2.1646930 0.711463 0.059799 42.302569 41.650905 41.591106 41.591106 2.5612993 0.690284 0.055780 33.750196 33.115692 33.059912 33.059912 3.0305702 0.655832 0.049754 26.634863 26.028785 25.979031 25.979031 3.5858190 0.612398 0.042693 20.879069 20.309364 20.266671 20.266671 4.2427983 0.562875 0.035479 16.306319 15.778923 15.743444 15.743444 5.0201466 0.508911 0.028765 12.712438 12.232292 12.203527 12.203527 5.9399176 0.451857 0.022908 9.903636 9.474687 9.451779 9.451779 7.0282051 0.393479 0.018021 7.713364 7.337906 7.319885 7.319885 8.3158848 0.336004 0.014063 6.006442 5.684502 5.670438 5.670438 9.8394875 0.281728 0.010927 4.676397 4.405596 4.394668 4.394668 11.6422385 0.232494 0.008480 3.640213 3.416200 3.407719 3.407719 13.7752822 0.189365 0.006586 2.833150 2.650371 2.643784 2.643784 16.2991337 0.152628 0.005123 2.204640 2.057135 2.052012 2.052012 19.2853954 0.121996 0.003989 1.715227 1.597220 1.593231 1.593231 22.8187875 0.096867 0.003108 1.334175 1.240415 1.237308 1.237308 ============================= 30_3000 LDA results # Total energies # With solvated electron(s) -2276.72382269 # No solvated electrons -2276.61584816 # VEBE (eV) 2.93814 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.041047 (Ang) 2.138429 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.034112 -0.011203 25.371577 25.326262 25.337465 25.337465 0.0885483 0.043229 -0.013852 30.287617 30.230536 30.244388 30.244388 0.1047717 0.054561 -0.016980 35.655462 35.583921 35.600901 35.600901 0.1239675 0.068527 -0.020609 41.382246 41.293110 41.313719 41.313719 0.1466804 0.085566 -0.024730 47.369595 47.259299 47.284029 47.284029 0.1735546 0.106112 -0.029273 53.532713 53.397328 53.426601 53.426601 0.2053525 0.130562 -0.034079 59.810853 59.646212 59.680291 59.680291 0.2429764 0.159245 -0.038856 66.159688 65.961587 66.000443 66.000443 0.2874935 0.192410 -0.043127 72.519966 72.284429 72.327556 72.327556 0.3401670 0.230224 -0.046172 78.764293 78.487897 78.534069 78.534069 0.4024910 0.272818 -0.046995 84.636532 84.316719 84.363714 84.363714 0.4762337 0.320321 -0.044366 89.711868 89.347181 89.391547 89.391547 0.5634874 0.372811 -0.037026 93.408757 92.998920 93.035946 93.035946 0.6667272 0.430012 -0.024117 95.070026 94.615897 94.640014 94.640014 0.7888823 0.490663 -0.005793 94.107239 93.610783 93.616576 93.616576 0.9334181 0.551864 0.016297 90.182232 89.646665 89.630368 89.630368 1.1044352 0.608947 0.039038 83.379441 82.809532 82.770494 82.770494 1.3067854 0.656365 0.058690 74.288233 73.690558 73.631868 73.631868 1.5462093 0.689590 0.072311 63.899360 63.282081 63.209770 63.209770 1.8294995 0.707159 0.078893 53.314546 52.686280 52.607387 52.607387 2.1646930 0.711321 0.079316 43.429274 42.797269 42.717953 42.717953 2.5612993 0.706705 0.075312 34.770444 34.139051 34.063739 34.063739 3.0305702 0.697729 0.068537 27.520476 26.891284 26.822747 26.822747 3.5858190 0.686068 0.060273 21.632542 21.006747 20.946474 20.946474 4.2427983 0.669837 0.051495 16.943824 16.325482 16.273987 16.273987 5.0201466 0.645170 0.042932 13.252808 12.650570 12.607638 12.607638 5.9399176 0.608889 0.035080 10.363106 9.789297 9.754217 9.754217 7.0282051 0.560392 0.028219 8.104137 7.571964 7.543745 7.543745 8.3158848 0.501977 0.022444 6.337337 5.857804 5.835361 5.835361 9.8394875 0.437919 0.017723 4.954236 4.534039 4.516316 4.516316 11.6422385 0.373010 0.013945 3.871006 3.511940 3.497996 3.497996 13.7752822 0.311304 0.010957 3.022690 2.722343 2.711387 2.711387 16.2991337 0.255497 0.008603 2.358615 2.111721 2.103118 2.103118 19.2853954 0.206919 0.006749 1.839098 1.638928 1.632179 1.632179 22.8187875 0.165841 0.005286 1.433008 1.272453 1.267167 1.267167 ============================= 30_3000 B3LYP results # Total energies # With solvated electron(s) -2293.12693885 # No solvated electrons -2293.03787682 # VEBE (eV) 2.42350 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.108461 (Ang) 2.174103 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.036473 -0.013237 25.472630 25.422920 25.436157 25.436157 0.0885483 0.046230 -0.016400 30.405234 30.342604 30.359004 30.359004 0.1047717 0.058345 -0.020141 35.790068 35.711582 35.731723 35.731723 0.1239675 0.073243 -0.024483 41.533918 41.436192 41.460675 41.460675 0.1466804 0.091352 -0.029399 47.538400 47.417649 47.447048 47.447048 0.1735546 0.113064 -0.034786 53.719250 53.571400 53.606186 53.606186 0.2053525 0.138691 -0.040420 60.016839 59.837728 59.878148 59.878148 0.2429764 0.168424 -0.045914 66.388236 66.173898 66.219812 66.219812 0.2874935 0.202306 -0.050659 72.774898 72.521933 72.572592 72.572592 0.3401670 0.240246 -0.053785 79.047644 78.753613 78.807398 78.807398 0.4024910 0.282084 -0.054145 84.943628 84.607399 84.661544 84.661544 0.4762337 0.327704 -0.050399 90.024729 89.646626 89.697025 89.697025 0.5634874 0.377075 -0.041269 93.690946 93.272602 93.313871 93.313871 0.6667272 0.430051 -0.026026 95.268180 94.812103 94.838129 94.838129 0.7888823 0.485830 -0.005099 94.163372 93.672443 93.677542 93.677542 0.9334181 0.542274 0.019480 90.054855 89.532061 89.512581 89.512581 1.1044352 0.595649 0.044216 83.063438 82.512005 82.467789 82.467789 1.3067854 0.641231 0.065108 73.820472 73.244349 73.179241 73.179241 1.5462093 0.674841 0.079132 63.345059 62.749350 62.670218 62.670218 1.8294995 0.694573 0.085357 52.742995 52.133779 52.048422 52.048422 2.1646930 0.701487 0.084816 42.893659 42.276988 42.192172 42.192172 2.5612993 0.698811 0.079445 34.300383 33.681017 33.601572 33.601572 3.0305702 0.690037 0.071129 27.125511 26.506603 26.435474 26.435474 3.5858190 0.676795 0.061384 21.309812 20.694401 20.633017 20.633017 4.2427983 0.657927 0.051381 16.684746 16.078200 16.026819 16.026819 5.0201466 0.630569 0.041954 13.047168 12.458553 12.416599 12.416599 5.9399176 0.592361 0.033600 10.201067 9.642306 9.608706 9.608706 7.0282051 0.543106 0.026531 7.977056 7.460481 7.433950 7.433950 8.3158848 0.485110 0.020751 6.237992 5.773633 5.752882 5.752882 9.8394875 0.422393 0.016148 4.876758 4.470512 4.454364 4.454364 11.6422385 0.359380 0.012549 3.810697 3.463865 3.451316 3.451316 13.7752822 0.299778 0.009761 2.975818 2.685801 2.676040 2.676040 16.2991337 0.246023 0.007604 2.322232 2.083813 2.076209 2.076209 19.2853954 0.199288 0.005929 1.810882 1.617524 1.611595 1.611595 22.8187875 0.159778 0.004625 1.411137 1.255984 1.251359 1.251359 ============================= 30_3000 BHLYP results # Total energies # With solvated electron(s) -2291.77474043 # No solvated electrons -2291.69542985 # VEBE (eV) 2.15815 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.934567 (Ang) 2.082082 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.037552 -0.013650 25.488066 25.436864 25.450514 25.450514 0.0885483 0.047643 -0.016896 30.423409 30.358870 30.375766 30.375766 0.1047717 0.060179 -0.020724 35.811490 35.730587 35.751311 35.751311 0.1239675 0.075591 -0.025146 41.559521 41.458784 41.483930 41.483930 0.1466804 0.094306 -0.030117 47.569915 47.445492 47.475609 47.475609 0.1735546 0.116690 -0.035509 53.759656 53.607457 53.642966 53.642966 0.2053525 0.143006 -0.041063 60.070795 59.886726 59.927789 59.927789 0.2429764 0.173365 -0.046348 66.462212 66.242499 66.288847 66.288847 0.2874935 0.207697 -0.050714 72.876599 72.618188 72.668902 72.668902 0.3401670 0.245784 -0.053255 79.184207 78.885168 78.938423 78.938423 0.4024910 0.287351 -0.052823 85.118230 84.778056 84.830879 84.830879 0.4762337 0.332223 -0.048136 90.231897 89.851538 89.899674 89.899674 0.5634874 0.380423 -0.038050 93.912167 93.493694 93.531744 93.531744 0.6667272 0.432002 -0.022048 95.470862 95.016812 95.038860 95.038860 0.7888823 0.486469 -0.000803 94.306501 93.819229 93.820032 93.820032 0.9334181 0.542020 0.023470 90.101996 89.583446 89.559976 89.559976 1.1044352 0.595140 0.047262 82.997824 82.449946 82.402684 82.402684 1.3067854 0.641079 0.066753 73.652543 73.078217 73.011464 73.011464 1.5462093 0.675269 0.079227 63.106757 62.510715 62.431488 62.431488 1.8294995 0.694980 0.084019 52.473277 51.862316 51.778297 51.778297 2.1646930 0.700132 0.082306 42.625057 42.007231 41.924925 41.924925 2.5612993 0.692922 0.076066 34.052824 33.435968 33.359902 33.359902 3.0305702 0.676438 0.067196 26.907013 26.297771 26.230575 26.230575 3.5858190 0.652859 0.057222 21.120431 20.524794 20.467572 20.467572 4.2427983 0.622453 0.047297 16.520728 15.945572 15.898275 15.898275 5.0201466 0.584246 0.038194 12.903961 12.357909 12.319715 12.319715 5.9399176 0.537634 0.030312 10.074966 9.567644 9.537332 9.537332 7.0282051 0.483572 0.023767 7.865729 7.405924 7.382157 7.382157 8.3158848 0.424676 0.018490 6.140248 5.734062 5.715572 5.715572 9.8394875 0.364498 0.014330 4.791972 4.441804 4.427475 4.427475 11.6422385 0.306507 0.011099 3.738296 3.442888 3.431789 3.431789 13.7752822 0.253322 0.008610 2.915003 2.670291 2.661681 2.661681 16.2991337 0.206433 0.006692 2.271936 2.072196 2.065504 2.065504 19.2853954 0.166337 0.005209 1.769853 1.608725 1.603516 1.603516 22.8187875 0.132844 0.004058 1.378051 1.249265 1.245207 1.245207 ============================= 30_8000 HF results # Total energies # With solvated electron(s) -2280.68802728 # No solvated electrons -2280.62835295 # VEBE (eV) 1.62382 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.726981 (Ang) 2.501410 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.026108 -0.006588 25.465963 25.433267 25.439855 25.439855 0.0885483 0.033245 -0.008037 30.394853 30.353571 30.361608 30.361608 0.1047717 0.042171 -0.009695 35.775533 35.723667 35.733362 35.733362 0.1239675 0.053227 -0.011543 41.515985 41.451215 41.462758 41.462758 0.1466804 0.066764 -0.013540 47.520209 47.439905 47.453445 47.453445 0.1735546 0.083114 -0.015610 53.707850 53.609126 53.624736 53.624736 0.2053525 0.102569 -0.017625 60.024742 59.904548 59.922173 59.922173 0.2429764 0.125352 -0.019397 66.434279 66.289530 66.308927 66.308927 0.2874935 0.151636 -0.020648 72.883263 72.710979 72.731627 72.731627 0.3401670 0.181581 -0.021005 79.243540 79.040954 79.061959 79.061959 0.4024910 0.215448 -0.019985 85.244451 85.009018 85.029003 85.029003 0.4762337 0.253732 -0.017034 90.427120 90.156354 90.173388 90.173388 0.5634874 0.297230 -0.011644 94.157610 93.848736 93.860380 93.860380 0.6667272 0.346832 -0.003607 95.722490 95.372051 95.375658 95.375658 0.7888823 0.402929 0.006699 94.501246 94.105016 94.098317 94.098317 0.9334181 0.464587 0.018135 90.177075 89.730623 89.712488 89.712488 1.1044352 0.528991 0.029006 82.916573 82.416588 82.387582 82.387582 1.3067854 0.591542 0.037620 73.421850 72.867928 72.830308 72.830308 1.5462093 0.646692 0.042936 62.773850 62.170094 62.127158 62.127158 1.8294995 0.689184 0.044841 52.103613 51.459270 51.414429 51.414429 2.1646930 0.715287 0.043904 42.275867 41.604484 41.560580 41.560580 2.5612993 0.723561 0.040905 33.757373 33.074717 33.033812 33.033812 3.0305702 0.714622 0.036563 26.674077 25.996018 25.959455 25.959455 3.5858190 0.690116 0.031528 20.943009 20.284421 20.252893 20.252893 4.2427983 0.651915 0.026381 16.385831 15.760297 15.733916 15.733916 5.0201466 0.602060 0.021558 12.799015 12.218513 12.196955 12.196955 5.9399176 0.543130 0.017310 9.990421 9.464601 9.447291 9.447291 7.0282051 0.478471 0.013723 7.795339 7.330592 7.316868 7.316868 8.3158848 0.412009 0.010783 6.080430 5.679204 5.668422 5.668422 9.8394875 0.347603 0.008427 4.740927 4.401750 4.393323 4.393323 11.6422385 0.288283 0.006574 3.695151 3.413442 3.406869 3.406869 13.7752822 0.235820 0.005130 2.879165 2.648476 2.643346 2.643346 16.2991337 0.190810 0.004008 2.242731 2.055929 2.051921 2.051921 19.2853954 0.153043 0.003134 1.746446 1.596537 1.593403 1.593403 22.8187875 0.121878 0.002450 1.359523 1.240095 1.237645 1.237645 ============================= 30_8000 LDA results # Total energies # With solvated electron(s) -2276.74001807 # No solvated electrons -2276.63004370 # VEBE (eV) 2.99255 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.146179 (Ang) 2.723239 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.028181 -0.009021 25.368799 25.331597 25.340618 25.340618 0.0885483 0.035680 -0.011148 30.284138 30.237310 30.248458 30.248458 0.1047717 0.045000 -0.013661 35.651149 35.592488 35.606149 35.606149 0.1239675 0.056493 -0.016584 41.376965 41.303888 41.320472 41.320472 0.1466804 0.070542 -0.019916 47.363230 47.272772 47.292688 47.292688 0.1735546 0.087543 -0.023613 53.525190 53.414034 53.437647 53.437647 0.2053525 0.107882 -0.027568 59.802170 59.666720 59.694288 59.694288 0.2429764 0.131928 -0.031567 66.149951 65.986456 66.018023 66.018023 0.2874935 0.160021 -0.035238 72.509410 72.314151 72.349389 72.349389 0.3401670 0.192481 -0.038003 78.753288 78.522804 78.560807 78.560807 0.4024910 0.229643 -0.039016 84.625533 84.356874 84.395890 84.395890 0.4762337 0.271887 -0.037184 89.701292 89.392221 89.429405 89.429405 0.5634874 0.319591 -0.031318 93.398711 93.047802 93.079120 93.079120 0.6667272 0.372869 -0.020521 95.059817 94.666427 94.686948 94.686948 0.7888823 0.431061 -0.004765 94.094681 93.658855 93.663620 93.663620 0.9334181 0.492203 0.014606 90.163166 89.685569 89.670963 89.670963 1.1044352 0.552915 0.034851 83.348756 82.830692 82.795841 82.795841 1.3067854 0.608955 0.052588 74.243486 73.687119 73.634531 73.634531 1.5462093 0.656265 0.065085 63.845051 63.253871 63.188786 63.188786 1.8294995 0.692139 0.071287 53.262213 52.641361 52.570074 52.570074 2.1646930 0.715955 0.071814 43.391697 42.747556 42.675742 42.675742 2.5612993 0.728996 0.068121 34.754832 34.093957 34.025836 34.025836 3.0305702 0.733163 0.061722 27.526351 26.854910 26.793188 26.793188 3.5858190 0.729175 0.053907 21.654468 20.979200 20.925293 20.925293 4.2427983 0.715746 0.045716 16.975330 16.305300 16.259584 16.259584 5.0201466 0.690413 0.037887 13.288710 12.636184 12.598297 12.598297 5.9399176 0.651352 0.030851 10.399903 9.779402 9.748551 9.748551 7.0282051 0.598908 0.024785 8.139551 7.565428 7.540643 7.540643 8.3158848 0.536014 0.019715 6.369925 5.853626 5.833911 5.833911 9.8394875 0.467407 0.015584 4.983257 4.531435 4.515850 4.515850 11.6422385 0.398185 0.012285 3.896308 3.510408 3.498123 3.498123 13.7752822 0.332557 0.009679 3.044477 2.721599 2.711920 2.711920 16.2991337 0.273261 0.007625 2.377215 2.111579 2.103953 2.103953 19.2853954 0.221615 0.006003 1.854829 1.639217 1.633214 1.633214 22.8187875 0.177869 0.004720 1.446160 1.273011 1.268291 1.268291 ============================= 30_8000 B3LYP results # Total energies # With solvated electron(s) -2293.13697725 # No solvated electrons -2293.04471062 # VEBE (eV) 2.51070 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.266816 (Ang) 2.787078 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029736 -0.010433 25.468674 25.428505 25.438938 25.438938 0.0885483 0.037680 -0.012914 30.400321 30.349727 30.362641 30.362641 0.1047717 0.047549 -0.015847 35.784013 35.720617 35.736464 35.736464 0.1239675 0.059702 -0.019249 41.526521 41.447570 41.466819 41.466819 0.1466804 0.074511 -0.023106 47.529463 47.431846 47.454952 47.454952 0.1735546 0.092335 -0.027343 53.708590 53.588912 53.616255 53.616255 0.2053525 0.113489 -0.031798 60.004319 59.859032 59.890830 59.890830 0.2429764 0.138220 -0.036178 66.373800 66.199402 66.235580 66.235580 0.2874935 0.166688 -0.040016 72.758607 72.551903 72.591919 72.591919 0.3401670 0.198985 -0.042622 79.029710 78.788103 78.830725 78.830725 0.4024910 0.235183 -0.043059 84.924414 84.646172 84.689231 84.689231 0.4762337 0.275426 -0.040193 90.004678 89.689059 89.729252 89.729252 0.5634874 0.319967 -0.032884 93.670368 93.317517 93.350401 93.350401 0.6667272 0.369016 -0.020407 95.246819 94.857396 94.877803 94.877803 0.7888823 0.422311 -0.003011 94.139755 93.714433 93.717444 93.717444 0.9334181 0.478604 0.017635 90.025866 89.564897 89.547262 89.547262 1.1044352 0.535449 0.038548 83.025275 82.528374 82.489826 82.489826 1.3067854 0.589499 0.056277 73.771922 73.238700 73.182423 73.182423 1.5462093 0.637214 0.068216 63.291205 62.722207 62.653991 62.653991 1.8294995 0.675704 0.073521 52.695001 52.092818 52.019297 52.019297 2.1646930 0.703430 0.073017 42.863304 42.232891 42.159874 42.159874 2.5612993 0.720390 0.068319 34.293911 33.641840 33.573521 33.573521 3.0305702 0.727357 0.061049 27.141825 26.475517 26.414468 26.414468 3.5858190 0.724506 0.052558 21.343042 20.671094 20.618536 20.618536 4.2427983 0.710678 0.043905 16.727919 16.061146 16.017241 16.017241 5.0201466 0.684013 0.035821 13.094491 12.446299 12.410478 12.410478 5.9399176 0.643418 0.028712 10.248443 9.633737 9.605025 9.605025 7.0282051 0.589828 0.022715 8.021781 7.454669 7.431953 7.431953 8.3158848 0.526487 0.017810 6.278443 5.769767 5.751957 5.751957 9.8394875 0.458161 0.013896 4.912233 4.467968 4.454072 4.454072 11.6422385 0.389784 0.010831 3.841210 3.462257 3.451426 3.451426 13.7752822 0.325311 0.008454 3.001777 2.684920 2.676466 2.676466 16.2991337 0.267249 0.006612 2.344152 2.083516 2.076904 2.076904 19.2853954 0.216757 0.005178 1.829242 1.617662 1.612485 1.612485 22.8187875 0.174010 0.004055 1.426359 1.256404 1.252349 1.252349 ============================= 30_8000 BHLYP results # Total energies # With solvated electron(s) -2291.78575960 # No solvated electrons -2291.70342387 # VEBE (eV) 2.24047 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.062118 (Ang) 2.678757 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029777 -0.010398 25.483066 25.442891 25.453289 25.453289 0.0885483 0.037781 -0.012855 30.417184 30.366548 30.379403 30.379403 0.1047717 0.047736 -0.015748 35.803796 35.740312 35.756060 35.756060 0.1239675 0.060000 -0.019085 41.550094 41.471009 41.490094 41.490094 0.1466804 0.074933 -0.022839 47.558481 47.460709 47.483548 47.483548 0.1735546 0.092867 -0.026917 53.745956 53.626172 53.653089 53.653089 0.2053525 0.114079 -0.031132 60.054619 59.909408 59.940540 59.940540 0.2429764 0.138746 -0.035173 66.443438 66.269519 66.304692 66.304692 0.2874935 0.166944 -0.038553 72.855241 72.649744 72.688297 72.688297 0.3401670 0.198675 -0.040585 79.160453 78.921193 78.961778 78.961778 0.4024910 0.233940 -0.040368 85.092446 84.818138 84.858506 84.858506 0.4762337 0.272875 -0.036850 90.204550 89.894825 89.931675 89.931675 0.5634874 0.315836 -0.029042 93.883609 93.538731 93.567773 93.567773 0.6667272 0.363273 -0.016413 95.440899 95.061213 95.077626 95.077626 0.7888823 0.415288 0.000596 94.273809 93.859117 93.858521 93.858521 0.9334181 0.471040 0.020232 90.063830 89.613022 89.592790 89.592790 1.1044352 0.528377 0.039604 82.951099 82.462326 82.422722 82.422722 1.3067854 0.583974 0.055534 73.597026 73.068586 73.013052 73.013052 1.5462093 0.633918 0.065757 63.048443 62.480282 62.414525 62.414525 1.8294995 0.674528 0.069688 52.423878 51.819038 51.749350 51.749350 2.1646930 0.703188 0.068253 42.596567 41.961632 41.893379 41.893379 2.5612993 0.718840 0.063059 34.051572 33.395791 33.332732 33.332732 3.0305702 0.721630 0.055677 26.931903 26.265950 26.210273 26.210273 3.5858190 0.711832 0.047391 21.165335 20.500894 20.453503 20.453503 4.2427983 0.689203 0.039173 16.578023 15.927993 15.888820 15.888820 5.0201466 0.653383 0.031663 12.966861 12.345141 12.313478 12.313478 5.9399176 0.604911 0.025179 10.138264 9.558532 9.533353 9.533353 7.0282051 0.545987 0.019793 7.925735 7.399541 7.379748 7.379748 8.3158848 0.480445 0.015440 6.194631 5.729626 5.714186 5.714186 9.8394875 0.412913 0.011997 4.839640 4.438724 4.426727 4.426727 11.6422385 0.347664 0.009317 3.779141 3.440794 3.431477 3.431477 13.7752822 0.287775 0.007249 2.949501 2.668975 2.661726 2.661726 16.2991337 0.234926 0.005653 2.300779 2.071506 2.065853 2.065853 19.2853954 0.189651 0.004416 1.793744 1.608508 1.604092 1.604092 22.8187875 0.151732 0.003451 1.397647 1.249366 1.245915 1.245915 ============================= 31_14000 HF results # Total energies # With solvated electron(s) -2356.66943636 # No solvated electrons -2356.61430138 # VEBE (eV) 1.50030 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.962348 (Ang) 2.096783 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030170 -0.008035 26.317585 26.279380 26.287415 26.287415 0.0885483 0.038379 -0.009843 31.411417 31.363195 31.373038 31.373038 0.1047717 0.048631 -0.011933 36.972236 36.911672 36.923605 36.923605 0.1239675 0.061313 -0.014292 42.904991 42.829386 42.843678 42.843678 0.1466804 0.076823 -0.016886 49.110532 49.016823 49.033709 49.033709 0.1735546 0.095542 -0.019633 55.505887 55.390712 55.410345 55.410345 0.2053525 0.117796 -0.022394 62.035153 61.894963 61.917357 61.917357 0.2429764 0.143841 -0.024948 68.660570 68.491781 68.516729 68.516729 0.2874935 0.173860 -0.026964 75.327193 75.126369 75.153333 75.153333 0.3401670 0.208008 -0.027977 81.902537 81.666552 81.694529 81.694529 0.4024910 0.246518 -0.027377 88.106732 87.832837 87.860214 87.860214 0.4762337 0.289832 -0.024440 93.465282 93.151010 93.175450 93.175450 0.5634874 0.338654 -0.018471 97.322783 96.965658 96.984129 96.984129 0.6667272 0.393674 -0.009102 98.941933 98.539157 98.548259 98.548259 0.7888823 0.454870 0.003344 97.681888 97.230362 97.227018 97.227018 0.9334181 0.520506 0.017580 93.215692 92.712766 92.695186 92.695186 1.1044352 0.586417 0.031506 85.714776 85.159865 85.128359 85.128359 1.3067854 0.646174 0.042864 75.902042 75.298732 75.255868 75.255868 1.5462093 0.692522 0.050160 64.891186 64.248824 64.198664 64.198664 1.8294995 0.719750 0.053178 53.849484 53.182912 53.129734 53.129734 2.1646930 0.725655 0.052650 43.672155 42.999150 42.946500 42.946500 2.5612993 0.711788 0.049527 34.845495 34.183234 34.133707 34.133707 3.0305702 0.682170 0.044629 27.504165 26.866624 26.821995 26.821995 3.5858190 0.641361 0.038711 21.565882 20.963232 20.924521 20.924521 4.2427983 0.592879 0.032500 16.847827 16.287448 16.254948 16.254948 5.0201466 0.538857 0.026579 13.139296 12.627018 12.600439 12.600439 5.9399176 0.480847 0.021312 10.240357 9.780822 9.759510 9.759510 7.0282051 0.420698 0.016851 7.979147 7.575300 7.558450 7.558450 8.3158848 0.360787 0.013200 6.216216 5.868630 5.855429 5.855429 9.8394875 0.303628 0.010286 4.841792 4.548450 4.538165 4.538165 11.6422385 0.251308 0.007998 3.770371 3.527060 3.519062 3.519062 13.7752822 0.205125 0.006221 2.935328 2.736424 2.730204 2.730204 16.2991337 0.165547 0.004843 2.284654 2.123950 2.119107 2.119107 19.2853954 0.132411 0.003774 1.777747 1.649110 1.645336 1.645336 22.8187875 0.105162 0.002942 1.382942 1.280722 1.277780 1.277780 ============================= 31_14000 LDA results # Total energies # With solvated electron(s) -2352.58390124 # No solvated electrons -2352.47518159 # VEBE (eV) 2.95841 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.797433 (Ang) 2.538691 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030207 -0.009864 26.214564 26.174493 26.184357 26.184357 0.0885483 0.038157 -0.012202 31.293618 31.243259 31.255461 31.255461 0.1047717 0.048011 -0.014968 36.839322 36.776343 36.791311 36.791311 0.1239675 0.060138 -0.018192 42.755705 42.677375 42.695567 42.695567 0.1466804 0.074951 -0.021871 48.941142 48.844320 48.866191 48.866191 0.1735546 0.092880 -0.025960 55.308083 55.189243 55.215203 55.215203 0.2053525 0.114364 -0.030339 61.793887 61.649184 61.679523 61.679523 0.2429764 0.139827 -0.034769 68.352934 68.178338 68.213107 68.213107 0.2874935 0.169652 -0.038843 74.924189 74.715694 74.754537 74.754537 0.3401670 0.204170 -0.041924 81.376143 81.130049 81.171973 81.171973 0.4024910 0.243639 -0.043089 87.444053 87.157325 87.200414 87.200414 0.4762337 0.288226 -0.041154 92.688560 92.359180 92.400334 92.400334 0.5634874 0.337927 -0.034835 96.507965 96.135203 96.170038 96.170038 0.6667272 0.392319 -0.023166 98.222114 97.806629 97.829795 97.829795 0.7888823 0.450147 -0.006116 97.221736 96.765473 96.771589 96.771589 0.9334181 0.508936 0.014841 93.156140 92.662045 92.647204 92.647204 1.1044352 0.564971 0.036663 86.111850 85.583542 85.546879 85.546879 1.3067854 0.613823 0.055566 76.699496 76.141239 76.085673 76.085673 1.5462093 0.651510 0.068572 65.948268 65.365330 65.296758 65.296758 1.8294995 0.676215 0.074730 55.003345 54.401860 54.327130 54.327130 2.1646930 0.689474 0.075006 44.793019 44.178551 44.103545 44.103545 2.5612993 0.695417 0.071137 35.859289 35.235009 35.163872 35.163872 3.0305702 0.698258 0.064703 28.386059 27.752504 27.687801 27.687801 3.5858190 0.699512 0.056913 22.321574 21.678975 21.622062 21.622062 4.2427983 0.696645 0.048678 17.495765 16.847798 16.799120 16.799120 5.0201466 0.684402 0.040665 13.699045 13.055308 13.014643 13.014643 5.9399176 0.657944 0.033319 10.727180 10.102555 10.069236 10.069236 7.0282051 0.615466 0.026887 8.402959 7.814380 7.787493 7.787493 8.3158848 0.558920 0.021456 6.582928 6.045463 6.024007 6.024007 9.8394875 0.493065 0.016998 5.155442 4.679376 4.662378 4.662378 11.6422385 0.423692 0.013413 4.034827 3.624548 3.611136 3.611136 13.7752822 0.355996 0.010564 3.155067 2.809635 2.799071 2.799071 16.2991337 0.293663 0.008309 2.464779 2.179425 2.171116 2.171116 19.2853954 0.238726 0.006526 1.923669 1.691469 1.684943 1.684943 22.8187875 0.191864 0.005116 1.499996 1.313249 1.308132 1.308132 ============================= 31_14000 B3LYP results # Total energies # With solvated electron(s) -2369.53063883 # No solvated electrons -2369.44031915 # VEBE (eV) 2.45772 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.904515 (Ang) 2.595356 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032049 -0.011530 26.318412 26.274833 26.286363 26.286363 0.0885483 0.040522 -0.014290 31.414487 31.359675 31.373965 31.373965 0.1047717 0.051025 -0.017560 36.977644 36.909059 36.926619 36.926619 0.1239675 0.063934 -0.021368 42.911552 42.826250 42.847618 42.847618 0.1466804 0.079648 -0.025699 49.114569 49.009222 49.034921 49.034921 0.1735546 0.098562 -0.030477 55.499685 55.370646 55.401123 55.401123 0.2053525 0.121035 -0.035530 62.005402 61.848837 61.884367 61.884367 0.2429764 0.147355 -0.040538 68.587515 68.399622 68.440160 68.440160 0.2874935 0.177717 -0.044986 75.185705 74.963002 75.007988 75.007988 0.3401670 0.212202 -0.048111 81.666592 81.406279 81.454390 81.454390 0.4024910 0.250796 -0.048872 87.758502 87.458834 87.507706 87.507706 0.4762337 0.293438 -0.045995 93.008344 92.668911 92.714906 92.714906 0.5634874 0.340024 -0.038199 96.795420 96.417197 96.455396 96.455396 0.6667272 0.390277 -0.024630 98.422232 98.007325 98.031955 98.031955 0.7888823 0.443395 -0.005504 97.274969 96.826070 96.831574 96.831574 0.9334181 0.497642 0.017377 93.020314 92.540049 92.522672 92.522672 1.1044352 0.550184 0.040661 85.782641 85.273118 85.232457 85.232457 1.3067854 0.597375 0.060389 76.215864 75.678878 75.618489 75.618489 1.5462093 0.635591 0.073569 65.377819 64.815797 64.742228 64.742228 1.8294995 0.662661 0.079356 54.417047 53.833742 53.754386 53.754386 2.1646930 0.679052 0.078855 44.244824 43.644627 43.565772 43.565772 2.5612993 0.687560 0.073949 35.379091 34.765480 34.691531 34.691531 3.0305702 0.691464 0.066366 27.983553 27.358455 27.292089 27.292089 3.5858190 0.692160 0.057452 21.993981 21.359273 21.301821 21.301821 4.2427983 0.687746 0.048256 17.234447 16.594957 16.546701 16.546701 5.0201466 0.673866 0.039539 13.493555 12.859228 12.819689 12.819689 5.9399176 0.646367 0.031771 10.567267 9.952671 9.920900 9.920900 7.0282051 0.603727 0.025162 8.279438 7.700873 7.675711 7.675711 8.3158848 0.547848 0.019733 6.488004 5.959889 5.940156 5.940156 9.8394875 0.483244 0.015390 5.082734 4.614881 4.599490 4.599490 11.6422385 0.415409 0.011982 3.979234 3.575807 3.563825 3.563825 13.7752822 0.349280 0.009333 3.112580 2.772633 2.763301 2.763301 16.2991337 0.288371 0.007277 2.432292 2.151198 2.143920 2.143920 19.2853954 0.234634 0.005679 1.898794 1.669840 1.664161 1.664161 22.8187875 0.188733 0.004431 1.480918 1.296616 1.292184 1.292184 ============================= 31_14000 BHLYP results # Total energies # With solvated electron(s) -2368.13484149 # No solvated electrons -2368.05551474 # VEBE (eV) 2.15859 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.373585 (Ang) 2.314401 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032860 -0.011755 26.334134 26.289519 26.301274 26.301274 0.0885483 0.041625 -0.014553 31.433014 31.376836 31.391389 31.391389 0.1047717 0.052505 -0.017857 36.999506 36.929144 36.947001 36.947001 0.1239675 0.065888 -0.021685 42.937725 42.850152 42.871837 42.871837 0.1466804 0.082170 -0.026010 49.146852 49.038672 49.064682 49.064682 0.1735546 0.101721 -0.030738 55.541171 55.408712 55.439450 55.439450 0.2053525 0.124854 -0.035670 62.060919 61.900395 61.936065 61.936065 0.2429764 0.151784 -0.040458 68.663767 68.471525 68.511983 68.511983 0.2874935 0.182608 -0.044561 75.290679 75.063510 75.108071 75.108071 0.3401670 0.217314 -0.047202 81.807709 81.543193 81.590395 81.590395 0.4024910 0.255837 -0.047351 87.939132 87.635944 87.683295 87.683295 0.4762337 0.298166 -0.043793 93.222997 92.881038 92.924831 92.924831 0.5634874 0.344408 -0.035361 97.025244 96.645475 96.680836 96.680836 0.6667272 0.394654 -0.021376 98.633959 98.217929 98.239305 98.239305 0.7888823 0.448553 -0.002238 97.426766 96.975975 96.978213 96.978213 0.9334181 0.504715 0.020139 93.075197 92.590621 92.570482 92.570482 1.1044352 0.560297 0.042433 85.723974 85.206110 85.163677 85.163677 1.3067854 0.611133 0.060879 76.054882 75.504628 75.443749 75.443749 1.5462093 0.652610 0.072749 65.147353 64.567492 64.494743 64.494743 1.8294995 0.681276 0.077403 54.156397 53.552524 53.475121 53.475121 2.1646930 0.696266 0.076038 43.986161 43.365933 43.289895 43.289895 2.5612993 0.699297 0.070538 35.141508 34.512749 34.442211 34.442211 3.0305702 0.693269 0.062614 27.774027 27.143372 27.080758 27.080758 3.5858190 0.680265 0.053604 21.811513 21.184852 21.131248 21.131248 4.2427983 0.660159 0.044538 17.074426 16.458805 16.414267 16.414267 5.0201466 0.631013 0.036127 13.350986 12.756100 12.719973 12.719973 5.9399176 0.591020 0.028778 10.438536 9.876294 9.847516 9.847516 7.0282051 0.540277 0.022629 8.162790 7.645142 7.622514 7.622514 8.3158848 0.481248 0.017644 6.383121 5.919517 5.901873 5.901873 9.8394875 0.417994 0.013697 4.989923 4.585626 4.571929 4.571929 11.6422385 0.354878 0.010622 3.898711 3.554455 3.543833 3.543833 13.7752822 0.295490 0.008246 3.044106 2.756863 2.748617 2.748617 16.2991337 0.242143 0.006413 2.375126 2.139396 2.132983 2.132983 19.2853954 0.195911 0.004993 1.851823 1.660905 1.655912 1.655912 22.8187875 0.156925 0.003889 1.442829 1.289794 1.285905 1.285905 ============================= 31_15000 HF results # Total energies # With solvated electron(s) -2356.71178986 # No solvated electrons -2356.65684660 # VEBE (eV) 1.49508 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.110049 (Ang) 2.174943 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029303 -0.007759 26.316423 26.279361 26.287120 26.287120 0.0885483 0.037321 -0.009497 31.410048 31.363230 31.372727 31.372727 0.1047717 0.047346 -0.011497 36.970619 36.911776 36.923273 36.923273 0.1239675 0.059762 -0.013743 42.903059 42.829554 42.843297 42.843297 0.1466804 0.074955 -0.016190 49.108156 49.017011 49.033201 49.033201 0.1735546 0.093290 -0.018748 55.502847 55.390809 55.409557 55.409557 0.2053525 0.115075 -0.021264 62.031101 61.894762 61.916026 61.916026 0.2429764 0.140542 -0.023505 68.655004 68.490957 68.514462 68.514462 0.2874935 0.169848 -0.025136 75.319468 75.124484 75.149620 75.149620 0.3401670 0.203134 -0.025702 81.891949 81.663113 81.688815 81.688815 0.4024910 0.240635 -0.024638 88.092682 87.827409 87.852047 87.852047 0.4762337 0.282836 -0.021306 93.447492 93.143350 93.164656 93.164656 0.5634874 0.330541 -0.015152 97.301436 96.955743 96.970895 96.970895 0.6667272 0.384628 -0.005970 98.917592 98.526994 98.532964 98.532964 0.7888823 0.445346 0.005786 97.655291 97.215731 97.209945 97.209945 0.9334181 0.511292 0.018829 93.188061 92.695598 92.676769 92.676769 1.1044352 0.578620 0.031239 85.689083 85.141702 85.110463 85.110463 1.3067854 0.641103 0.041086 75.883851 75.283834 75.242748 75.242748 1.5462093 0.691435 0.047203 64.886650 64.242418 64.195215 64.195215 1.8294995 0.723474 0.049562 53.861291 53.187379 53.137817 53.137817 2.1646930 0.734255 0.048880 43.697667 43.012292 42.963412 42.963412 2.5612993 0.724538 0.045962 34.878886 34.200310 34.154348 34.154348 3.0305702 0.697726 0.041459 27.539681 26.883414 26.841955 26.841955 3.5858190 0.658008 0.036003 21.599461 20.977456 20.941453 20.941453 4.2427983 0.608900 0.030242 16.877174 16.298516 16.268274 16.268274 5.0201466 0.552937 0.024733 13.163469 12.635265 12.610532 12.610532 5.9399176 0.492279 0.019824 10.259335 9.786880 9.767056 9.767056 7.0282051 0.429360 0.015667 7.993457 7.579764 7.564097 7.564097 8.3158848 0.366976 0.012267 6.226650 5.871942 5.859675 5.859675 9.8394875 0.307866 0.009556 4.849229 4.550919 4.541363 4.541363 11.6422385 0.254165 0.007430 3.775632 3.528896 3.521467 3.521467 13.7752822 0.207082 0.005777 2.939083 2.737778 2.732000 2.732000 16.2991337 0.166945 0.004496 2.287381 2.124932 2.120436 2.120436 19.2853954 0.133455 0.003501 1.779761 1.649807 1.646306 1.646306 22.8187875 0.105967 0.002726 1.384445 1.281204 1.278478 1.278478 ============================= 31_15000 LDA results # Total energies # With solvated electron(s) -2352.62162265 # No solvated electrons -2352.51623164 # VEBE (eV) 2.86784 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.503413 (Ang) 2.383103 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029804 -0.009555 26.214794 26.175435 26.184990 26.184990 0.0885483 0.037774 -0.011816 31.294155 31.244565 31.256381 31.256381 0.1047717 0.047688 -0.014492 36.840296 36.778116 36.792608 36.792608 0.1239675 0.059925 -0.017602 42.757246 42.679719 42.697321 42.697321 0.1466804 0.074889 -0.021146 48.943340 48.847305 48.868451 48.868451 0.1735546 0.092993 -0.025072 55.310933 55.192868 55.217940 55.217940 0.2053525 0.114636 -0.029255 61.797216 61.653325 61.682580 61.682580 0.2429764 0.140191 -0.033455 68.356332 68.182686 68.216141 68.216141 0.2874935 0.169992 -0.037272 74.926974 74.719710 74.756982 74.756982 0.3401670 0.204356 -0.040081 81.377400 81.132963 81.173044 81.173044 0.4024910 0.243625 -0.041001 87.442806 87.158180 87.199181 87.199181 0.4762337 0.288206 -0.038913 92.684039 92.356920 92.395833 92.395833 0.5634874 0.338533 -0.032634 96.499873 96.128706 96.161340 96.161340 0.6667272 0.394788 -0.021313 98.210701 97.794600 97.815913 97.815913 0.7888823 0.456309 -0.004999 97.207766 96.746458 96.751457 96.751457 0.9334181 0.520901 0.014846 93.141422 92.635367 92.620521 92.620521 1.1044352 0.584508 0.035335 86.100740 85.551567 85.516232 85.516232 1.3067854 0.641662 0.052956 76.699540 76.110834 76.057878 76.057878 1.5462093 0.686946 0.065022 65.967079 65.345155 65.280133 65.280133 1.8294995 0.717085 0.070776 55.043018 54.396709 54.325933 54.325933 2.1646930 0.732387 0.071188 44.847809 44.186610 44.115422 44.115422 2.5612993 0.736140 0.067833 35.918801 35.250494 35.182661 35.182661 3.0305702 0.732236 0.062068 28.440053 27.769885 27.707817 27.707817 3.5858190 0.722614 0.054918 22.362708 21.695012 21.640094 21.640094 4.2427983 0.706157 0.047192 17.520293 16.861328 16.814136 16.814136 5.0201466 0.679796 0.039535 13.706583 13.066322 13.026787 13.026787 5.9399176 0.640908 0.032418 10.719947 10.111457 10.079039 10.079039 7.0282051 0.589255 0.026133 8.384709 7.821587 7.795453 7.795453 8.3158848 0.527421 0.020808 6.557903 6.051291 6.030483 6.030483 9.8394875 0.459916 0.016441 5.127554 4.684079 4.667638 4.667638 11.6422385 0.391710 0.012944 4.007122 3.628355 3.615411 3.615411 13.7752822 0.326967 0.010180 3.129517 2.812730 2.802549 2.802549 16.2991337 0.268444 0.008003 2.442377 2.181936 2.173933 2.173933 19.2853954 0.217491 0.006284 1.904692 1.693484 1.687200 1.687200 22.8187875 0.174383 0.004925 1.484297 1.314839 1.309914 1.309914 ============================= 31_15000 B3LYP results # Total energies # With solvated electron(s) -2369.57311875 # No solvated electrons -2369.48583939 # VEBE (eV) 2.37499 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.567079 (Ang) 2.416793 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031987 -0.011429 26.318160 26.274744 26.286173 26.286173 0.0885483 0.040559 -0.014164 31.414374 31.359651 31.373815 31.373815 0.1047717 0.051216 -0.017402 36.977744 36.909126 36.926528 36.926528 0.1239675 0.064344 -0.021166 42.911925 42.826415 42.847581 42.847581 0.1466804 0.080337 -0.025439 49.115224 49.009448 49.034887 49.034887 0.1735546 0.099576 -0.030134 55.500533 55.370823 55.400957 55.400957 0.2053525 0.122381 -0.035069 62.006192 61.848742 61.883811 61.883811 0.2429764 0.148994 -0.039914 68.587795 68.398887 68.438801 68.438801 0.2874935 0.179554 -0.044148 75.184813 74.961111 75.005259 75.005259 0.3401670 0.214121 -0.047010 81.663750 81.402619 81.449629 81.449629 0.4024910 0.252744 -0.047484 87.753035 87.452807 87.500291 87.500291 0.4762337 0.295560 -0.044359 92.999998 92.660079 92.704438 92.704438 0.5634874 0.342852 -0.036448 96.784621 96.405321 96.441769 96.441769 0.6667272 0.394880 -0.023026 98.410073 97.992167 98.015193 98.015193 0.7888823 0.451387 -0.004405 97.262956 96.807164 96.811569 96.811569 0.9334181 0.510924 0.017614 93.010542 92.517232 92.499618 92.499618 1.1044352 0.570399 0.039827 85.778933 85.248361 85.208534 85.208534 1.3067854 0.625256 0.058527 76.224362 75.657633 75.599106 75.599106 1.5462093 0.670527 0.070978 65.404357 64.804808 64.733830 64.733830 1.8294995 0.702578 0.076466 54.462380 53.836268 53.759802 53.759802 2.1646930 0.720580 0.076056 44.302754 43.658230 43.582174 43.582174 2.5612993 0.726431 0.071474 35.439471 34.784514 34.713040 34.713040 3.0305702 0.723037 0.064286 28.036598 27.377847 27.313561 27.313561 3.5858190 0.712161 0.055738 22.032659 21.376236 21.320498 21.320498 4.2427983 0.693282 0.046843 17.255108 16.608669 16.561826 16.561826 5.0201466 0.664281 0.038361 13.495837 12.869917 12.831556 12.831556 5.9399176 0.623388 0.030779 10.553529 9.960920 9.930141 9.930141 7.0282051 0.570850 0.024326 8.253775 7.707250 7.682925 7.682925 8.3158848 0.509333 0.019033 6.455133 5.964832 5.945800 5.945800 9.8394875 0.443134 0.014813 5.047043 4.618722 4.603910 4.603910 11.6422385 0.376858 0.011514 3.944152 3.578808 3.567294 3.567294 13.7752822 0.314303 0.008961 3.080333 2.774991 2.766030 2.766030 16.2991337 0.257940 0.006986 2.404004 2.153050 2.146064 2.146064 19.2853954 0.208952 0.005450 1.874783 1.671282 1.665831 1.665831 22.8187875 0.167536 0.004252 1.461006 1.297722 1.293470 1.293470 ============================= 31_15000 BHLYP results # Total energies # With solvated electron(s) -2368.17603972 # No solvated electrons -2368.09817897 # VEBE (eV) 2.11870 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.378631 (Ang) 2.317071 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032448 -0.011581 26.333577 26.289548 26.301129 26.301129 0.0885483 0.041191 -0.014337 31.432477 31.376949 31.391286 31.391286 0.1047717 0.052069 -0.017589 36.999024 36.929366 36.946955 36.946955 0.1239675 0.065471 -0.021348 42.937311 42.850492 42.871840 42.871840 0.1466804 0.081785 -0.025584 49.146464 49.039095 49.064679 49.064679 0.1735546 0.101366 -0.030191 55.540669 55.409112 55.439303 55.439303 0.2053525 0.124491 -0.034961 62.060007 61.900555 61.935516 61.935516 0.2429764 0.151333 -0.039532 68.661958 68.471093 68.510625 68.510625 0.2874935 0.181940 -0.043359 75.287290 75.061991 75.105350 75.105350 0.3401670 0.216271 -0.045669 81.801943 81.540003 81.585672 81.585672 0.4024910 0.254292 -0.045463 87.930277 87.630522 87.675985 87.675985 0.4762337 0.296120 -0.041601 93.210700 92.872979 92.914580 92.914580 0.5634874 0.342122 -0.033032 97.009729 96.634575 96.667607 96.667607 0.6667272 0.392781 -0.019223 98.616002 98.203998 98.223221 98.223221 0.7888823 0.448175 -0.000683 97.407475 96.958617 96.959300 96.959300 0.9334181 0.507212 0.020673 93.056257 92.569718 92.549045 92.549045 1.1044352 0.567021 0.041691 85.708845 85.183515 85.141824 85.141824 1.3067854 0.622994 0.058900 76.049489 75.485395 75.426495 75.426495 1.5462093 0.669733 0.069861 65.157702 64.557830 64.487969 64.487969 1.8294995 0.702772 0.074076 54.184071 53.555375 53.481299 53.481299 2.1646930 0.720154 0.072687 44.026411 43.378944 43.306257 43.306257 2.5612993 0.722699 0.067426 35.185878 34.530605 34.463179 34.463179 3.0305702 0.712787 0.059852 27.814254 27.161319 27.101467 27.101467 3.5858190 0.692573 0.051217 21.841661 21.200305 21.149088 21.149088 4.2427983 0.662844 0.042506 17.091385 16.471047 16.428541 16.428541 5.0201466 0.623316 0.034426 13.354311 12.765421 12.730995 12.730995 5.9399176 0.573993 0.027371 10.429930 9.883309 9.855937 9.855937 7.0282051 0.516324 0.021480 8.145279 7.650434 7.628954 7.628954 8.3158848 0.453375 0.016718 6.360187 5.923529 5.906811 5.906811 9.8394875 0.389075 0.012959 4.964796 4.588679 4.575721 4.575721 11.6422385 0.327167 0.010040 3.873917 3.556789 3.546749 3.546749 13.7752822 0.270424 0.007791 3.021287 2.758654 2.750863 2.750863 16.2991337 0.220405 0.006057 2.355114 2.140766 2.134708 2.134708 19.2853954 0.177626 0.004716 1.834852 1.661941 1.657226 1.657226 22.8187875 0.141878 0.003672 1.428771 1.290565 1.286893 1.286893 ============================= 31_16000 HF results # Total energies # With solvated electron(s) -2356.71722291 # No solvated electrons -2356.66357946 # VEBE (eV) 1.45971 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.189940 (Ang) 2.217220 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.028954 -0.007853 26.315017 26.278210 26.286063 26.286063 0.0885483 0.036866 -0.009622 31.408206 31.361718 31.371340 31.371340 0.1047717 0.046756 -0.011662 36.968210 36.909792 36.921454 36.921454 0.1239675 0.059000 -0.013957 42.899916 42.826959 42.840916 42.840916 0.1466804 0.073980 -0.016460 49.104081 49.013641 49.030101 49.030101 0.1735546 0.092055 -0.019078 55.497610 55.386477 55.405555 55.405555 0.2053525 0.113528 -0.021654 62.024444 61.889262 61.910916 61.910916 0.2429764 0.138631 -0.023944 68.646648 68.484073 68.508017 68.508017 0.2874935 0.167518 -0.025604 75.309118 75.115996 75.141600 75.141600 0.3401670 0.200323 -0.026173 81.879279 81.652783 81.678956 81.678956 0.4024910 0.237269 -0.025079 88.077311 87.814963 87.840042 87.840042 0.4762337 0.278827 -0.021694 93.428955 93.128434 93.150128 93.150128 0.5634874 0.325781 -0.015481 97.279197 96.937935 96.953416 96.953416 0.6667272 0.379008 -0.006255 98.891213 98.505950 98.512205 98.512205 0.7888823 0.438804 0.005511 97.624932 97.191639 97.186128 97.186128 0.9334181 0.503901 0.018526 93.155431 92.670056 92.651530 92.651530 1.1044352 0.570693 0.030883 85.658466 85.118656 85.087773 85.087773 1.3067854 0.633302 0.040659 75.861800 75.269157 75.228498 75.228498 1.5462093 0.684788 0.046703 64.879144 64.241059 64.194356 64.194356 1.8294995 0.719082 0.048992 53.870132 53.200042 53.151050 53.151050 2.1646930 0.732708 0.048253 43.719572 43.035117 42.986864 42.986864 2.5612993 0.725550 0.045313 34.907746 34.227509 34.182196 34.182196 3.0305702 0.700450 0.040845 27.569570 26.909965 26.869120 26.869120 3.5858190 0.661716 0.035473 21.626565 21.000322 20.964849 20.964849 4.2427983 0.613313 0.029817 16.900162 16.316666 16.286849 16.286849 5.0201466 0.558063 0.024400 13.182665 12.649002 12.624602 12.624602 5.9399176 0.498109 0.019562 10.275578 9.797031 9.777469 9.777469 7.0282051 0.435724 0.015459 8.007444 7.587179 7.571720 7.571720 8.3158848 0.373562 0.012102 6.238806 5.877346 5.865244 5.865244 9.8394875 0.314273 0.009425 4.859726 4.554878 4.545452 4.545452 11.6422385 0.259964 0.007324 3.784439 3.531798 3.524475 3.524475 13.7752822 0.211927 0.005687 2.946102 2.739862 2.734175 2.734175 16.2991337 0.170670 0.004415 2.292617 2.126363 2.121947 2.121947 19.2853954 0.136099 0.003427 1.783401 1.650729 1.647301 1.647301 22.8187875 0.107710 0.002659 1.386805 1.281755 1.279095 1.279095 ============================= 31_16000 LDA results # Total energies # With solvated electron(s) -2352.61986526 # No solvated electrons -2352.51487596 # VEBE (eV) 2.85690 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.996270 (Ang) 2.643911 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.028634 -0.009376 26.212730 26.174720 26.184096 26.184096 0.0885483 0.036259 -0.011603 31.291423 31.243561 31.255164 31.255164 0.1047717 0.045735 -0.014242 36.836692 36.776715 36.790957 36.790957 0.1239675 0.057428 -0.017315 42.752527 42.677784 42.695099 42.695099 0.1466804 0.071727 -0.020819 48.937224 48.844678 48.865497 48.865497 0.1735546 0.089043 -0.024707 55.303116 55.189366 55.214073 55.214073 0.2053525 0.109781 -0.028854 61.787386 61.648751 61.677605 61.677605 0.2429764 0.134328 -0.033025 68.344181 68.176828 68.209853 68.209853 0.2874935 0.163049 -0.036824 74.912197 74.712324 74.749148 74.749148 0.3401670 0.196289 -0.039641 81.359651 81.123721 81.163362 81.163362 0.4024910 0.234411 -0.040611 87.421600 87.146578 87.187189 87.187189 0.4762337 0.277813 -0.038638 92.658608 92.342157 92.380795 92.380795 0.5634874 0.326881 -0.032569 96.469072 96.109622 96.142191 96.142191 0.6667272 0.381730 -0.021562 98.173179 97.769887 97.791449 97.791449 0.7888823 0.441659 -0.005651 97.162711 96.715401 96.721052 96.721052 0.9334181 0.504542 0.013764 93.090087 92.599309 92.585545 92.585545 1.1044352 0.566575 0.033889 86.048175 85.515489 85.481600 85.481600 1.3067854 0.622769 0.051296 76.654479 76.083006 76.031710 76.031710 1.5462093 0.668330 0.063328 65.938266 65.333264 65.269936 65.269936 1.8294995 0.700442 0.069176 55.034375 54.403109 54.333933 54.333933 2.1646930 0.719363 0.069723 44.857087 44.207447 44.137724 44.137724 2.5612993 0.727990 0.066512 35.940306 35.278828 35.212316 35.212316 3.0305702 0.730099 0.060935 28.468273 27.799109 27.738174 27.738174 3.5858190 0.727871 0.054029 22.394483 21.720641 21.666612 21.666612 4.2427983 0.720073 0.046566 17.554920 16.881413 16.834847 16.834847 5.0201466 0.702684 0.039138 13.744401 13.080855 13.041717 13.041717 5.9399176 0.671641 0.032187 10.760808 10.121354 10.089167 10.089167 7.0282051 0.625470 0.026011 8.427425 7.827965 7.801954 7.801954 8.3158848 0.566159 0.020752 6.600593 6.055186 6.034435 6.034435 9.8394875 0.498324 0.016422 5.168236 4.686334 4.669912 4.669912 11.6422385 0.427543 0.012938 4.044155 3.629550 3.616612 3.616612 13.7752822 0.358816 0.010170 3.161856 2.813210 2.803040 2.803040 16.2991337 0.295703 0.007980 2.469639 2.181916 2.173936 2.173936 19.2853954 0.240169 0.006250 1.927046 1.693127 1.686877 1.686877 22.8187875 0.192862 0.004884 1.502265 1.314288 1.309403 1.309403 ============================= 31_16000 B3LYP results # Total energies # With solvated electron(s) -2369.57868811 # No solvated electrons -2369.49198294 # VEBE (eV) 2.35937 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.004933 (Ang) 2.648495 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031017 -0.011378 26.316084 26.273689 26.285067 26.285067 0.0885483 0.039299 -0.014112 31.411647 31.358236 31.372348 31.372348 0.1047717 0.049587 -0.017353 36.974172 36.907232 36.924585 36.924585 0.1239675 0.062254 -0.021125 42.907274 42.823895 42.845020 42.845020 0.1466804 0.077685 -0.025412 49.109226 49.006129 49.031541 49.031541 0.1735546 0.096252 -0.030128 55.492891 55.366511 55.396639 55.396639 0.2053525 0.118280 -0.035089 61.996600 61.843231 61.878320 61.878320 0.2429764 0.144019 -0.039963 68.575948 68.391966 68.431929 68.431929 0.2874935 0.173623 -0.044230 75.170412 74.952559 74.996789 74.996789 0.3401670 0.207164 -0.047129 81.646473 81.392180 81.439309 81.439309 0.4024910 0.244685 -0.047650 87.732462 87.440127 87.487777 87.487777 0.4762337 0.286286 -0.044596 92.975499 92.644617 92.689213 92.689213 0.5634874 0.332175 -0.036797 96.755282 96.386310 96.423107 96.423107 0.6667272 0.382524 -0.023541 98.374829 97.968764 97.992305 97.992305 0.7888823 0.437043 -0.005126 97.221205 96.779036 96.784162 96.784162 0.9334181 0.494389 0.016685 92.963452 92.485748 92.469063 92.469063 1.1044352 0.551807 0.038741 85.731007 85.217941 85.179200 85.179200 1.3067854 0.605334 0.057375 76.183427 75.635468 75.578093 75.578093 1.5462093 0.650730 0.069850 65.378326 64.797446 64.727596 64.727596 1.8294995 0.684863 0.075412 54.454843 53.845392 53.769980 53.769980 2.1646930 0.706801 0.075089 44.311675 43.679963 43.604874 43.604874 2.5612993 0.717927 0.070609 35.459683 34.812365 34.741756 34.741756 3.0305702 0.720918 0.063557 28.063213 27.405852 27.342295 27.342295 3.5858190 0.717749 0.055176 22.063094 21.400521 21.345345 21.345345 4.2427983 0.707854 0.046441 17.289108 16.627695 16.581254 16.581254 5.0201466 0.688252 0.038082 13.534018 12.883848 12.845766 12.845766 5.9399176 0.655734 0.030580 10.595823 9.970669 9.940089 9.940089 7.0282051 0.609216 0.024173 8.298882 7.713839 7.689666 7.689666 8.3158848 0.550652 0.018910 6.500916 5.969174 5.950264 5.950264 9.8394875 0.484357 0.014712 5.091189 4.621544 4.606832 4.606832 11.6422385 0.415516 0.011427 3.984690 3.580600 3.569174 3.569174 13.7752822 0.348786 0.008878 3.115948 2.776040 2.767162 2.767162 16.2991337 0.287510 0.006903 2.434141 2.153535 2.146632 2.146632 19.2853954 0.233559 0.005368 1.899543 1.671352 1.665984 1.665984 22.8187875 0.187571 0.004173 1.480919 1.297521 1.293348 1.293348 ============================= 31_16000 BHLYP results # Total energies # With solvated electron(s) -2368.17913690 # No solvated electrons -2368.10233229 # VEBE (eV) 2.08996 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.562271 (Ang) 2.414249 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031838 -0.011653 26.331934 26.288443 26.300096 26.300096 0.0885483 0.040398 -0.014436 31.430318 31.375484 31.389920 31.389920 0.1047717 0.051042 -0.017724 36.996192 36.927426 36.945150 36.945150 0.1239675 0.064150 -0.021531 42.933615 42.847934 42.869465 42.869465 0.1466804 0.080103 -0.025825 49.141680 49.035752 49.061577 49.061577 0.1735546 0.099252 -0.030499 55.534544 55.404793 55.435292 55.435292 0.2053525 0.121875 -0.035339 62.052271 61.895057 61.930396 61.930396 0.2429764 0.148146 -0.039982 68.652329 68.464201 68.504183 68.504183 0.2874935 0.178120 -0.043872 75.275476 75.053484 75.097356 75.097356 0.3401670 0.211760 -0.046230 81.787621 81.529631 81.575861 81.575861 0.4024910 0.249021 -0.046054 87.913032 87.617957 87.664011 87.664011 0.4762337 0.289993 -0.042208 93.189953 92.857752 92.899960 92.899960 0.5634874 0.334997 -0.033650 96.984703 96.616056 96.649706 96.649706 0.6667272 0.384471 -0.019858 98.585880 98.181551 98.201409 98.201409 0.7888823 0.438510 -0.001339 97.371988 96.932139 96.933478 96.933478 0.9334181 0.496142 0.020007 93.016843 92.540708 92.520701 92.520701 1.1044352 0.554797 0.041046 85.669985 85.156234 85.115188 85.115188 1.3067854 0.610349 0.058308 76.018542 75.466501 75.408193 75.408193 1.5462093 0.657949 0.069333 65.141790 64.553174 64.483841 64.483841 1.8294995 0.693417 0.073597 54.185987 53.566167 53.492570 53.492570 2.1646930 0.714462 0.072239 44.043485 43.401262 43.329023 43.329023 2.5612993 0.721177 0.067015 35.212401 34.558239 34.491224 34.491224 3.0305702 0.715545 0.059509 27.844757 27.188721 27.129212 27.129212 3.5858190 0.699921 0.050968 21.872942 21.223989 21.173021 21.173021 4.2427983 0.675303 0.042347 17.122676 16.489720 16.447373 16.447373 5.0201466 0.641074 0.034326 13.386072 12.779324 12.744998 12.744998 5.9399176 0.596435 0.027301 10.462455 9.893321 9.866020 9.866020 7.0282051 0.542039 0.021422 8.178114 7.657497 7.636075 7.636075 8.3158848 0.480508 0.016666 6.392303 5.928461 5.911795 5.911795 9.8394875 0.415775 0.012912 4.994988 4.592125 4.579213 4.579213 11.6422385 0.351915 0.009995 3.901106 3.559186 3.549191 3.549191 13.7752822 0.292229 0.007743 3.044748 2.760262 2.752519 2.752519 16.2991337 0.238840 0.006005 2.374589 2.141755 2.135750 2.135750 19.2853954 0.192724 0.004661 1.850523 1.662460 1.657799 1.657799 22.8187875 0.153968 0.003617 1.441105 1.290754 1.287136 1.287136 ============================= 31_6000 HF results # Total energies # With solvated electron(s) -2356.72839474 # No solvated electrons -2356.66879014 # VEBE (eV) 1.62192 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.147397 (Ang) 2.194707 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029317 -0.007364 26.312810 26.276129 26.283493 26.283493 0.0885483 0.037359 -0.008985 31.405432 31.359088 31.368073 31.368073 0.1047717 0.047421 -0.010837 36.964729 36.906471 36.917308 36.917308 0.1239675 0.059886 -0.012897 42.895554 42.822771 42.835668 42.835668 0.1466804 0.075143 -0.015115 49.098624 49.008366 49.023481 49.023481 0.1735546 0.093554 -0.017397 55.490796 55.379845 55.397242 55.397242 0.2053525 0.115423 -0.019591 62.015973 61.880959 61.900550 61.900550 0.2429764 0.140966 -0.021473 68.636199 68.473760 68.495233 68.495233 0.2874935 0.170330 -0.022722 75.296406 75.103354 75.126076 75.126076 0.3401670 0.203629 -0.022918 81.864155 81.637608 81.660526 81.660526 0.4024910 0.241077 -0.021536 88.059925 87.797312 87.818848 87.818848 0.4762337 0.283148 -0.017999 93.409973 93.108826 93.126825 93.126825 0.5634874 0.330636 -0.011827 97.260028 96.917565 96.929392 96.929392 0.6667272 0.384435 -0.002886 98.874155 98.486834 98.489720 98.489720 0.7888823 0.444829 0.008311 97.613030 97.176512 97.168201 97.168201 0.9334181 0.510477 0.020474 93.151784 92.661781 92.641307 92.641307 1.1044352 0.577617 0.031777 85.664800 85.118960 85.087183 85.087183 1.3067854 0.640159 0.040489 75.876926 75.277256 75.236767 75.236767 1.5462093 0.690974 0.045701 64.898848 64.253575 64.207874 64.207874 1.8294995 0.723985 0.047557 53.889182 53.212754 53.165197 53.165197 2.1646930 0.736005 0.046784 43.734232 43.045011 42.998227 42.998227 2.5612993 0.727384 0.044072 34.916847 34.233535 34.189463 34.189463 3.0305702 0.701200 0.039926 27.573834 26.912560 26.872634 26.872634 3.5858190 0.661520 0.034851 21.627217 21.000548 20.965697 20.965697 4.2427983 0.611919 0.029426 16.898068 16.315575 16.286149 16.286149 5.0201466 0.555126 0.024170 13.178336 12.647380 12.623210 12.623210 5.9399176 0.493544 0.019442 10.269493 9.795391 9.775949 9.775949 7.0282051 0.429806 0.015409 8.000189 7.585792 7.570383 7.570383 8.3158848 0.366815 0.012094 6.230994 5.876273 5.864179 5.864179 9.8394875 0.307279 0.009438 4.851890 4.554048 4.544611 4.544611 11.6422385 0.253217 0.007345 3.776990 3.531118 3.523773 3.523773 13.7752822 0.205763 0.005713 2.939319 2.739269 2.733556 2.733556 16.2991337 0.165269 0.004444 2.286653 2.125828 2.121384 2.121384 19.2853954 0.131514 0.003457 1.778297 1.650240 1.646783 1.646783 22.8187875 0.103910 0.002689 1.382529 1.281308 1.278619 1.278619 ============================= 31_6000 LDA results # Total energies # With solvated electron(s) -2352.62404475 # No solvated electrons -2352.51473982 # VEBE (eV) 2.97434 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.538840 (Ang) 2.401850 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029752 -0.009113 26.211618 26.172753 26.181866 26.181866 0.0885483 0.037749 -0.011244 31.290077 31.241084 31.252328 31.252328 0.1047717 0.047710 -0.013752 36.835065 36.773603 36.787355 36.787355 0.1239675 0.060014 -0.016655 42.750548 42.673879 42.690534 42.690534 0.1466804 0.075064 -0.019942 48.934788 48.839782 48.859724 48.859724 0.1735546 0.093263 -0.023562 55.300059 55.183234 55.206796 55.206796 0.2053525 0.114998 -0.027390 61.783472 61.641084 61.668474 61.668474 0.2429764 0.140615 -0.031198 68.339094 68.167281 68.198479 68.198479 0.2874935 0.170421 -0.034605 74.905564 74.700538 74.735143 74.735143 0.3401670 0.204709 -0.037022 81.351126 81.109395 81.146417 81.146417 0.4024910 0.243813 -0.037618 87.411031 87.129600 87.167218 87.167218 0.4762337 0.288181 -0.035337 92.646332 92.322814 92.358151 92.358151 0.5634874 0.338336 -0.029071 96.456285 96.088878 96.117949 96.117949 0.6667272 0.394601 -0.018042 98.162277 97.749634 97.767676 97.767676 0.7888823 0.456471 -0.002354 97.157329 96.698504 96.700858 96.700858 0.9334181 0.521857 0.016539 93.094380 92.589062 92.572523 92.572523 1.1044352 0.586685 0.035852 86.065011 85.514178 85.478326 85.478326 1.3067854 0.645347 0.052279 76.683224 76.090156 76.037877 76.037877 1.5462093 0.692249 0.063377 65.974193 65.345321 65.281944 65.281944 1.8294995 0.723921 0.068550 55.070711 54.415340 54.346790 54.346790 2.1646930 0.740335 0.068784 44.887864 44.216313 44.147529 44.147529 2.5612993 0.744383 0.065569 35.961820 35.283006 35.217437 35.217437 3.0305702 0.739801 0.060154 28.478818 27.799171 27.739017 27.739017 3.5858190 0.728698 0.053453 22.393357 21.718112 21.664659 21.664659 4.2427983 0.710279 0.046173 17.541947 16.877841 16.831668 16.831668 5.0201466 0.681789 0.038895 13.720240 13.077346 13.038451 13.038451 5.9399176 0.640869 0.032069 10.727329 10.118529 10.086460 10.086460 7.0282051 0.587488 0.025989 8.387547 7.826049 7.800059 7.800059 8.3158848 0.524371 0.020796 6.557666 6.054092 6.033296 6.033296 9.8394875 0.456053 0.016502 5.125343 4.685792 4.669290 4.669290 11.6422385 0.387411 0.013033 4.003652 3.629274 3.616240 3.616240 13.7752822 0.322492 0.010267 3.125220 2.812995 2.802728 2.802728 16.2991337 0.263977 0.008072 2.437562 2.181658 2.173585 2.173585 19.2853954 0.213191 0.006333 1.899652 1.692794 1.686462 1.686462 22.8187875 0.170389 0.004956 1.479326 1.313893 1.308937 1.308937 ============================= 31_6000 B3LYP results # Total energies # With solvated electron(s) -2369.58622376 # No solvated electrons -2369.49512107 # VEBE (eV) 2.47903 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.611576 (Ang) 2.440340 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032010 -0.011120 26.314604 26.271474 26.282594 26.282594 0.0885483 0.040625 -0.013761 31.409836 31.355450 31.369211 31.369211 0.1047717 0.051343 -0.016880 36.971957 36.903734 36.920614 36.920614 0.1239675 0.064555 -0.020492 42.904556 42.819509 42.840001 42.840001 0.1466804 0.080654 -0.024575 49.105865 49.000636 49.025211 49.025211 0.1735546 0.100008 -0.029045 55.488691 55.359638 55.388683 55.388683 0.2053525 0.122926 -0.033714 61.991295 61.834655 61.868369 61.868369 0.2429764 0.149622 -0.038263 68.569208 68.381323 68.419586 68.419586 0.2874935 0.180209 -0.042180 75.161879 74.939490 74.981670 74.981670 0.3401670 0.214715 -0.044733 81.635858 81.376410 81.421143 81.421143 0.4024910 0.253181 -0.044938 87.719737 87.421618 87.466556 87.466556 0.4762337 0.295768 -0.041634 92.961181 92.623779 92.665413 92.665413 0.5634874 0.342836 -0.033694 96.740789 96.364259 96.397953 96.397953 0.6667272 0.394778 -0.020455 98.362770 97.947537 97.967992 97.967992 0.7888823 0.451501 -0.002280 97.215353 96.761572 96.763852 96.763852 0.9334181 0.511696 0.019024 92.967984 92.475312 92.456288 92.456288 1.1044352 0.572308 0.040322 85.748704 85.216718 85.176396 85.176396 1.3067854 0.628709 0.058078 76.213524 75.642893 75.584815 75.584815 1.5462093 0.675784 0.069766 65.415965 64.809947 64.740181 64.740181 1.8294995 0.709665 0.074827 54.493125 53.858287 53.783460 53.783460 2.1646930 0.729094 0.074349 44.344517 43.689772 43.615423 43.615423 2.5612993 0.735459 0.069982 35.483242 34.817765 34.747783 34.747783 3.0305702 0.731413 0.063159 28.075550 27.407296 27.344137 27.344137 3.5858190 0.718861 0.055009 22.063183 21.399331 21.344322 21.344322 4.2427983 0.697657 0.046452 17.276440 16.625235 16.578783 16.578783 5.0201466 0.666122 0.038213 13.509029 12.881120 12.842907 12.842907 5.9399176 0.622859 0.030783 10.560353 9.968278 9.937494 9.937494 7.0282051 0.568380 0.024414 8.256023 7.712058 7.687643 7.687643 8.3158848 0.505488 0.019160 6.454323 5.967995 5.948835 5.948835 9.8394875 0.438454 0.014947 5.044293 4.620786 4.605839 4.605839 11.6422385 0.371739 0.011635 3.940158 3.580054 3.568419 3.568419 13.7752822 0.309000 0.009057 3.075502 2.775558 2.766501 2.766501 16.2991337 0.252643 0.007053 2.398634 2.153043 2.145990 2.145990 19.2853954 0.203841 0.005492 1.869180 1.670831 1.665339 1.665339 22.8187875 0.162780 0.004273 1.455488 1.296981 1.292707 1.292707 ============================= 31_6000 BHLYP results # Total energies # With solvated electron(s) -2368.18739582 # No solvated electrons -2368.10520970 # VEBE (eV) 2.23640 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.413737 (Ang) 2.335648 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032488 -0.011285 26.330118 26.286345 26.297630 26.297630 0.0885483 0.041271 -0.013952 31.428062 31.372839 31.386791 31.386791 0.1047717 0.052207 -0.017088 36.993392 36.924097 36.941185 36.941185 0.1239675 0.065687 -0.020702 42.930137 42.843748 42.864450 42.864450 0.1466804 0.082096 -0.024758 49.137346 49.030492 49.055250 49.055250 0.1735546 0.101783 -0.029148 55.529122 55.398191 55.427339 55.427339 0.2053525 0.125013 -0.033661 62.045470 61.886796 61.920457 61.920457 0.2429764 0.151934 -0.037944 68.643807 68.453929 68.491873 68.491873 0.2874935 0.182567 -0.041462 75.264883 75.040854 75.082316 75.082316 0.3401670 0.216842 -0.043464 81.774696 81.514390 81.557854 81.557854 0.4024910 0.254703 -0.042987 87.897780 87.600090 87.643077 87.643077 0.4762337 0.296271 -0.038937 93.172898 92.837690 92.876627 92.876627 0.5634874 0.341959 -0.030321 96.967194 96.594914 96.625235 96.625235 0.6667272 0.392337 -0.016674 98.570328 98.161317 98.177991 98.177991 0.7888823 0.447611 0.001441 97.361801 96.915631 96.914190 96.914190 0.9334181 0.506814 0.022095 93.015718 92.530999 92.508904 92.508904 1.1044352 0.567163 0.042204 85.680284 85.155325 85.113121 85.113121 1.3067854 0.624086 0.058465 76.039398 75.473777 75.415312 75.415312 1.5462093 0.672184 0.068660 65.168734 64.565210 64.496550 64.496550 1.8294995 0.706857 0.072450 54.212943 53.578536 53.506086 53.506086 2.1646930 0.725747 0.071001 44.065460 43.410714 43.339713 43.339713 2.5612993 0.729130 0.065951 35.226752 34.563573 34.497622 34.497622 3.0305702 0.719068 0.058727 27.850716 27.190375 27.131648 27.131648 3.5858190 0.697766 0.050461 21.870467 21.223162 21.172701 21.172701 4.2427983 0.666312 0.042059 17.111882 16.487629 16.445570 16.445570 5.0201466 0.624826 0.034196 13.367498 12.776868 12.742672 12.742672 5.9399176 0.573671 0.027280 10.437452 9.891061 9.863781 9.863781 7.0282051 0.514547 0.021471 8.148781 7.655705 7.634234 7.634234 8.3158848 0.450617 0.016751 6.361026 5.927160 5.910409 5.910409 9.8394875 0.385752 0.013008 4.963929 4.591185 4.578177 4.578177 11.6422385 0.323537 0.010087 3.871896 3.558447 3.548359 3.548359 13.7752822 0.266615 0.007827 3.018400 2.759613 2.751785 2.751785 16.2991337 0.216512 0.006080 2.351573 2.141141 2.135061 2.135061 19.2853954 0.173771 0.004725 1.830909 1.661863 1.657138 1.657138 22.8187875 0.138207 0.003671 1.424715 1.290179 1.286507 1.286507 ============================= 31_9000 HF results # Total energies # With solvated electron(s) -2356.69398590 # No solvated electrons -2356.63620011 # VEBE (eV) 1.57243 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.963821 (Ang) 2.097563 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031084 -0.008447 26.318632 26.279101 26.287548 26.287548 0.0885483 0.039547 -0.010347 31.412778 31.362884 31.373231 31.373231 0.1047717 0.050114 -0.012540 36.973990 36.911336 36.923876 36.923876 0.1239675 0.063178 -0.015011 42.907224 42.829035 42.844046 42.844046 0.1466804 0.079140 -0.017716 49.113325 49.016469 49.034185 49.034185 0.1735546 0.098372 -0.020563 55.509304 55.390369 55.410932 55.410932 0.2053525 0.121184 -0.023393 62.039223 61.894646 61.918039 61.918039 0.2429764 0.147799 -0.025960 68.665266 68.491507 68.517467 68.517467 0.2874935 0.178350 -0.027903 75.332421 75.126168 75.154071 75.154071 0.3401670 0.212930 -0.028728 81.908135 81.666477 81.695205 81.695205 0.4024910 0.251702 -0.027800 88.112486 87.832984 87.860784 87.860784 0.4762337 0.295044 -0.024397 93.470933 93.151492 93.175889 93.175889 0.5634874 0.343608 -0.017859 97.327973 96.966506 96.984365 96.984365 0.6667272 0.398044 -0.007899 98.946031 98.540088 98.547987 98.547987 0.7888823 0.458282 0.005037 97.683807 97.230562 97.225525 97.225525 0.9334181 0.522520 0.019553 93.214138 92.711171 92.691618 92.691618 1.1044352 0.586555 0.033504 85.709344 85.156293 85.122789 85.122789 1.3067854 0.644100 0.044696 75.894441 75.295037 75.250341 75.250341 1.5462093 0.688362 0.051765 64.884818 64.248221 64.196456 64.196456 1.8294995 0.714300 0.054578 53.847259 53.187537 53.132959 53.132959 2.1646930 0.720163 0.053855 43.674806 43.008498 42.954643 42.954643 2.5612993 0.707450 0.050500 34.851871 34.194921 34.144421 34.144421 3.0305702 0.679702 0.045338 27.512508 26.878144 26.832806 26.832806 3.5858190 0.640851 0.039175 21.574733 20.973057 20.933882 20.933882 4.2427983 0.593916 0.032776 16.856297 16.295157 16.262381 16.262381 5.0201466 0.540823 0.026736 13.146959 12.632872 12.606136 12.606136 5.9399176 0.483140 0.021401 10.246997 9.785258 9.763857 9.763857 7.0282051 0.422854 0.016901 7.984608 7.578656 7.561754 7.561754 8.3158848 0.362558 0.013228 6.220466 5.871137 5.857908 5.857908 9.8394875 0.305000 0.010301 4.845019 4.550321 4.540019 4.540019 11.6422385 0.252399 0.008008 3.772883 3.528493 3.520484 3.520484 13.7752822 0.206047 0.006227 2.937371 2.737550 2.731323 2.731323 16.2991337 0.166348 0.004846 2.286323 2.124821 2.119975 2.119975 19.2853954 0.133087 0.003774 1.779054 1.649741 1.645967 1.645967 22.8187875 0.105703 0.002938 1.383897 1.281132 1.278193 1.278193 ============================= 31_9000 LDA results # Total energies # With solvated electron(s) -2352.61223715 # No solvated electrons -2352.50051417 # VEBE (eV) 3.04014 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.408351 (Ang) 2.332798 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030708 -0.009885 26.215558 26.174965 26.184850 26.184850 0.0885483 0.038863 -0.012218 31.294972 31.243891 31.256109 31.256109 0.1047717 0.048990 -0.014973 36.841147 36.777184 36.792157 36.792157 0.1239675 0.061471 -0.018177 42.758131 42.678483 42.696660 42.696660 0.1466804 0.076721 -0.021825 48.944304 48.845758 48.867583 48.867583 0.1735546 0.095162 -0.025870 55.312104 55.191072 55.216942 55.216942 0.2053525 0.117211 -0.030186 61.798856 61.651459 61.681645 61.681645 0.2429764 0.143255 -0.034534 68.358877 68.181088 68.215622 68.215622 0.2874935 0.173633 -0.038504 74.931048 74.718911 74.757415 74.757415 0.3401670 0.208636 -0.041457 81.383766 81.133673 81.175130 81.175130 0.4024910 0.248525 -0.042475 87.452218 87.161218 87.203693 87.203693 0.4762337 0.293547 -0.040377 92.697005 92.363081 92.403458 92.403458 0.5634874 0.343864 -0.033896 96.516378 96.138618 96.172514 96.172514 0.6667272 0.399285 -0.022095 98.230017 97.808637 97.830732 97.830732 0.7888823 0.458727 -0.004991 97.228357 96.764639 96.769630 96.769630 0.9334181 0.519647 0.015894 93.160723 92.656970 92.641076 92.641076 1.1044352 0.577891 0.037508 86.114824 85.574441 85.536933 85.536933 1.3067854 0.628334 0.056128 76.703562 76.131356 76.075228 76.075228 1.5462093 0.666447 0.068878 65.957348 65.359779 65.290901 65.290901 1.8294995 0.690299 0.074880 55.019534 54.404115 54.329235 54.329235 2.1646930 0.701536 0.075077 44.814694 44.188235 44.113158 44.113158 2.5612993 0.704242 0.071154 35.882071 35.248983 35.177829 35.177829 3.0305702 0.702376 0.064674 28.405018 27.767316 27.702642 27.702642 3.5858190 0.697270 0.056851 22.332808 21.692389 21.635538 21.635538 4.2427983 0.686690 0.048597 17.497087 16.858994 16.810397 16.810397 5.0201466 0.666340 0.040576 13.690128 13.064364 13.023788 13.023788 5.9399176 0.632687 0.033227 10.709289 10.109829 10.076602 10.076602 7.0282051 0.585045 0.026792 8.378432 7.820179 7.793387 7.793387 8.3158848 0.525957 0.021359 6.554623 6.050025 6.028666 6.028666 9.8394875 0.460138 0.016907 5.126192 4.682961 4.666054 4.666054 11.6422385 0.392840 0.013335 4.006925 3.627421 3.614085 3.614085 13.7752822 0.328482 0.010504 3.129952 2.811975 2.801471 2.801471 16.2991337 0.270017 0.008266 2.443058 2.181308 2.173042 2.173042 19.2853954 0.218940 0.006495 1.905365 1.692920 1.686425 1.686425 22.8187875 0.175625 0.005094 1.484836 1.314304 1.309211 1.309211 ============================= 31_9000 B3LYP results # Total energies # With solvated electron(s) -2369.55903277 # No solvated electrons -2369.46551742 # VEBE (eV) 2.54468 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.549245 (Ang) 2.407356 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032623 -0.011628 26.319137 26.274886 26.286514 26.286514 0.0885483 0.041308 -0.014402 31.415488 31.359778 31.374180 31.374180 0.1047717 0.052087 -0.017684 36.979005 36.909234 36.926918 36.926918 0.1239675 0.065346 -0.021499 42.913367 42.826522 42.848021 42.848021 0.1466804 0.081489 -0.025829 49.116932 49.009614 49.035443 49.035443 0.1735546 0.100903 -0.030595 55.502674 55.371176 55.401771 55.401771 0.2053525 0.123927 -0.035615 62.009056 61.849514 61.885129 61.885129 0.2429764 0.150815 -0.040568 68.591821 68.400438 68.441006 68.441006 0.2874935 0.181717 -0.044932 75.190585 74.963936 75.008868 75.008868 0.3401670 0.216682 -0.047937 81.671924 81.407305 81.455242 81.455242 0.4024910 0.255692 -0.048542 87.764163 87.459929 87.508471 87.508471 0.4762337 0.298745 -0.045482 93.014270 92.670043 92.715525 92.715525 0.5634874 0.345877 -0.037490 96.801595 96.418228 96.455718 96.455718 0.6667272 0.396994 -0.023752 98.428533 98.007787 98.031539 98.031539 0.7888823 0.451429 -0.004534 97.280938 96.824975 96.829509 96.829509 0.9334181 0.507369 0.018320 93.025302 92.536253 92.517933 92.517933 1.1044352 0.561598 0.041463 85.786815 85.266680 85.225217 85.225217 1.3067854 0.609886 0.061005 76.221268 75.672387 75.611382 75.611382 1.5462093 0.648186 0.074058 65.387583 64.813455 64.739397 64.739397 1.8294995 0.674291 0.079814 54.432783 53.838306 53.758492 53.758492 2.1646930 0.688817 0.079319 44.264985 43.655487 43.576168 43.576168 2.5612993 0.694515 0.074378 35.399798 34.779661 34.705283 34.705283 3.0305702 0.694346 0.066701 28.000460 27.372815 27.306114 27.306114 3.5858190 0.689415 0.057676 22.003587 21.371848 21.314172 21.314172 4.2427983 0.677983 0.048386 17.234706 16.605109 16.556723 16.556723 5.0201466 0.656519 0.039608 13.484063 12.867152 12.827544 12.827544 5.9399176 0.622096 0.031804 10.549101 9.958810 9.927005 9.927005 7.0282051 0.574316 0.025174 8.254738 7.705596 7.680422 7.680422 8.3158848 0.515737 0.019732 6.459480 5.963475 5.943743 5.943743 9.8394875 0.450926 0.015384 5.053147 4.617605 4.602221 4.602221 11.6422385 0.384913 0.011977 3.950868 3.577933 3.565955 3.565955 13.7752822 0.321902 0.009333 3.086904 2.774335 2.765002 2.765002 16.2991337 0.264687 0.007280 2.409949 2.152543 2.145262 2.145262 19.2853954 0.214689 0.005682 1.879853 1.670846 1.665164 1.665164 22.8187875 0.172263 0.004433 1.465140 1.297310 1.292877 1.292877 ============================= 31_9000 BHLYP results # Total energies # With solvated electron(s) -2368.16174532 # No solvated electrons -2368.07882262 # VEBE (eV) 2.25644 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.312017 (Ang) 2.281820 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033511 -0.011944 26.334943 26.289488 26.301432 26.301432 0.0885483 0.042487 -0.014780 31.434102 31.376835 31.391615 31.391615 0.1047717 0.053638 -0.018126 37.000955 36.929191 36.947317 36.947317 0.1239675 0.067359 -0.021993 42.939622 42.850270 42.872263 42.872263 0.1466804 0.084047 -0.026355 49.149284 49.038882 49.065237 49.065237 0.1735546 0.104069 -0.031107 55.544208 55.409032 55.440139 55.440139 0.2053525 0.127718 -0.036040 62.064594 61.900836 61.936876 61.936876 0.2429764 0.155177 -0.040796 68.668062 68.472089 68.512885 68.512885 0.2874935 0.186502 -0.044820 75.295510 75.064188 75.109008 75.109008 0.3401670 0.221634 -0.047320 81.812934 81.543980 81.591300 81.591300 0.4024910 0.260481 -0.047260 87.944585 87.636844 87.684104 87.684104 0.4762337 0.303037 -0.043429 93.228517 92.882051 92.925480 92.925480 0.5634874 0.349458 -0.034689 97.030645 96.646498 96.681187 96.681187 0.6667272 0.399912 -0.020415 98.638865 98.218538 98.238953 98.238953 0.7888823 0.454082 -0.001080 97.430402 96.975240 96.976320 96.976320 0.9334181 0.510478 0.021337 93.076586 92.587445 92.566108 92.566108 1.1044352 0.565997 0.043512 85.722987 85.200502 85.156990 85.156990 1.3067854 0.616191 0.061759 76.053371 75.498939 75.437180 75.437180 1.5462093 0.656423 0.073465 65.148519 64.565561 64.492096 64.492096 1.8294995 0.683557 0.078041 54.162369 53.556853 53.478812 53.478812 2.1646930 0.697041 0.076625 43.996338 43.375922 43.299297 43.299297 2.5612993 0.698565 0.071030 35.153175 34.525640 34.454610 34.454610 3.0305702 0.690640 0.062957 27.783965 27.156282 27.093325 27.093325 3.5858190 0.674921 0.053792 21.817142 21.196013 21.142221 21.142221 4.2427983 0.651198 0.044605 17.074278 16.467685 16.423080 16.423080 5.0201466 0.617975 0.036128 13.344780 12.762933 12.726805 12.726805 5.9399176 0.574196 0.028748 10.426971 9.881523 9.852775 9.852775 7.0282051 0.520666 0.022588 8.147201 7.649124 7.626535 7.626535 8.3158848 0.460281 0.017602 6.365187 5.922508 5.904906 5.904906 9.8394875 0.397170 0.013659 4.971385 4.587874 4.574215 4.574215 11.6422385 0.335427 0.010592 3.881029 3.556194 3.545602 3.545602 13.7752822 0.278179 0.008225 3.028201 2.758246 2.750021 2.750021 16.2991337 0.227278 0.006398 2.361361 2.140481 2.134084 2.134084 19.2853954 0.183461 0.004981 1.840186 1.661706 1.656725 1.656725 22.8187875 0.146679 0.003879 1.433132 1.290331 1.286453 1.286453 ============================= 32_0 HF results # Total energies # With solvated electron(s) -2432.74418112 # No solvated electrons -2432.68881923 # VEBE (eV) 1.50647 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.339822 (Ang) 2.296534 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.028017 -0.007224 27.162446 27.127205 27.134429 27.134429 0.0885483 0.035684 -0.008828 32.419565 32.375053 32.383881 32.383881 0.1047717 0.045270 -0.010669 38.158476 38.102537 38.113206 38.113206 0.1239675 0.057142 -0.012729 44.280990 44.211119 44.223848 44.223848 0.1466804 0.071669 -0.014962 50.684649 50.598018 50.612980 50.612980 0.1735546 0.089197 -0.017283 57.283668 57.177188 57.194471 57.194471 0.2053525 0.110022 -0.019547 64.020176 63.890607 63.910154 63.910154 0.2429764 0.134363 -0.021539 70.855012 70.699110 70.720649 70.720649 0.2874935 0.162366 -0.022949 77.731295 77.545980 77.568929 77.568929 0.3401670 0.194163 -0.023359 84.512183 84.294661 84.318020 84.318020 0.4024910 0.229982 -0.022241 90.908844 90.656621 90.678862 90.678862 0.4762337 0.270303 -0.019009 96.431738 96.142426 96.161435 96.161435 0.5634874 0.315940 -0.013140 100.404730 100.075650 100.088790 100.088790 0.6667272 0.367830 -0.004460 102.067200 101.694910 101.699370 101.699370 0.7888823 0.426400 0.006610 100.758280 100.338490 100.331880 100.331880 0.9334181 0.490610 0.018826 96.142151 95.670367 95.651541 95.651541 1.1044352 0.557205 0.030347 88.399572 87.872714 87.842367 87.842367 1.3067854 0.620735 0.039349 78.281398 77.700012 77.660663 77.660663 1.5462093 0.674582 0.044776 66.938222 66.308416 66.263640 66.263640 1.8294995 0.712705 0.046677 55.569562 54.903534 54.856857 54.856857 2.1646930 0.731288 0.045800 45.091114 44.405626 44.359826 44.359826 2.5612993 0.729497 0.042941 35.998990 35.312434 35.269493 35.269493 3.0305702 0.709167 0.038704 28.430740 27.760277 27.721573 27.721573 3.5858190 0.673690 0.033637 22.303015 21.662962 21.629325 21.629325 4.2427983 0.626668 0.028306 17.429865 16.831503 16.803197 16.803197 5.0201466 0.571171 0.023203 13.596391 13.048423 13.025220 13.025220 5.9399176 0.509915 0.018644 10.597993 10.106722 10.088078 10.088078 7.0282051 0.445759 0.014770 8.258257 7.827267 7.812497 7.812497 8.3158848 0.381761 0.011590 6.433674 6.063503 6.051913 6.051913 9.8394875 0.320794 0.009044 5.011004 4.699254 4.690210 4.690210 11.6422385 0.265091 0.007041 3.901851 3.643800 3.636760 3.636760 13.7752822 0.216009 0.005479 3.037302 2.826771 2.821293 2.821293 16.2991337 0.174034 0.004266 2.363597 2.193828 2.189562 2.189562 19.2853954 0.138976 0.003324 1.838785 1.703132 1.699809 1.699809 22.8187875 0.110221 0.002590 1.430119 1.322488 1.319897 1.319897 ============================= 32_0 LDA results # Total energies # With solvated electron(s) -2428.51541693 # No solvated electrons -2428.41084224 # VEBE (eV) 2.84562 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.098773 (Ang) 2.698154 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.028245 -0.008983 27.057392 27.020164 27.029147 27.029147 0.0885483 0.035792 -0.011102 32.299722 32.252828 32.263930 32.263930 0.1047717 0.045178 -0.013606 38.023649 37.964865 37.978471 37.978471 0.1239675 0.056765 -0.016516 44.130062 44.056781 44.073297 44.073297 0.1466804 0.070931 -0.019832 50.513968 50.423205 50.443037 50.443037 0.1735546 0.088075 -0.023508 57.084861 56.973278 56.996786 56.996786 0.2053525 0.108578 -0.027433 63.777883 63.641872 63.669305 63.669305 0.2429764 0.132802 -0.031390 70.545689 70.381497 70.412887 70.412887 0.2874935 0.161079 -0.035010 77.324993 77.128904 77.163914 77.163914 0.3401670 0.193734 -0.037712 83.979788 83.748342 83.786054 83.786054 0.4024910 0.231130 -0.038663 90.236661 89.966868 90.005531 90.005531 0.4762337 0.273709 -0.036794 95.642154 95.331651 95.368445 95.368445 0.5634874 0.321975 -0.030950 99.575469 99.222544 99.253494 99.253494 0.6667272 0.376220 -0.020280 101.335020 100.938520 100.958800 100.958800 0.7888823 0.436010 -0.004764 100.292840 99.852066 99.856830 99.856830 0.9334181 0.499494 0.014237 96.089329 95.604072 95.589835 95.589835 1.1044352 0.563113 0.033982 88.818763 88.289632 88.255650 88.255650 1.3067854 0.622000 0.051095 79.117072 78.546167 78.495072 78.495072 1.5462093 0.671205 0.062944 68.047146 67.438885 67.375941 67.375941 1.8294995 0.707408 0.068709 56.783405 56.144706 56.075997 56.075997 2.1646930 0.730121 0.069230 46.272935 45.612044 45.542814 45.542814 2.5612993 0.741414 0.065999 37.067795 36.392380 36.326381 36.326381 3.0305702 0.744255 0.060375 29.356538 28.672658 28.612283 28.612283 3.5858190 0.740403 0.053411 23.088849 22.401857 22.348446 22.348446 4.2427983 0.729042 0.045928 18.094130 17.411016 17.365088 17.365088 5.0201466 0.707201 0.038546 14.160634 13.491979 13.453433 13.453433 5.9399176 0.671893 0.031698 11.080495 10.440300 10.408602 10.408602 7.0282051 0.622329 0.025642 8.672053 8.075366 8.049724 8.049724 8.3158848 0.560764 0.020493 6.787396 6.247125 6.226632 6.226632 9.8394875 0.491758 0.016250 5.310795 4.835287 4.819037 4.819037 11.6422385 0.420664 0.012831 4.152999 3.745166 3.732335 3.732335 13.7752822 0.352215 0.010110 3.245060 2.902955 2.892846 2.892846 16.2991337 0.289729 0.007954 2.533365 2.251589 2.243636 2.243636 19.2853954 0.234986 0.006248 1.975981 1.747242 1.740994 1.740994 22.8187875 0.188502 0.004899 1.539951 1.356348 1.351449 1.351449 ============================= 32_0 B3LYP results # Total energies # With solvated electron(s) -2446.01865117 # No solvated electrons -2445.93188335 # VEBE (eV) 2.36107 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 5.063597 (Ang) 2.679539 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030670 -0.010900 27.164084 27.122514 27.133414 27.133414 0.0885483 0.038889 -0.013501 32.423826 32.371436 32.384937 32.384937 0.1047717 0.049106 -0.016579 38.165562 38.099877 38.116456 38.116456 0.1239675 0.061691 -0.020155 44.289794 44.207948 44.228103 44.228103 0.1466804 0.077024 -0.024211 50.691506 50.590271 50.614482 50.614482 0.1735546 0.095466 -0.028667 57.280741 57.156608 57.185275 57.185275 0.2053525 0.117325 -0.033349 63.993826 63.843152 63.876501 63.876501 0.2429764 0.142830 -0.037947 70.784912 70.604135 70.642082 70.642082 0.2874935 0.172115 -0.041965 77.591519 77.377439 77.419404 77.419404 0.3401670 0.205232 -0.044684 84.275837 84.025921 84.070605 84.070605 0.4024910 0.242233 -0.045132 90.557498 90.270133 90.315265 90.315265 0.4762337 0.283261 -0.042146 95.969136 95.643729 95.685875 95.685875 0.5634874 0.328626 -0.034580 99.870619 99.507413 99.541993 99.541993 0.6667272 0.378660 -0.021720 101.542630 101.142250 101.163970 101.163970 0.7888823 0.433284 -0.003837 100.352360 99.915239 99.919076 99.919076 0.9334181 0.491383 0.017347 95.957536 95.483500 95.466153 95.466153 1.1044352 0.550375 0.038746 88.490419 87.978790 87.940044 87.940044 1.3067854 0.606374 0.056783 78.630549 78.080958 78.024175 78.024175 1.5462093 0.654986 0.068804 67.470002 66.883820 66.815016 66.815016 1.8294995 0.692649 0.074101 56.187227 55.568679 55.494578 55.494578 2.1646930 0.717781 0.073682 45.712740 45.068641 44.994959 44.994959 2.5612993 0.730998 0.069222 36.574562 35.912786 35.843564 35.843564 3.0305702 0.734155 0.062255 28.940730 28.268830 28.206575 28.206575 3.5858190 0.728733 0.054003 22.748004 22.073274 22.019271 22.019271 4.2427983 0.714490 0.045435 17.819560 17.150505 17.105070 17.105070 5.0201466 0.689505 0.037273 13.941737 13.289505 13.252232 13.252232 5.9399176 0.651783 0.029971 10.907026 10.285214 10.255243 10.255243 7.0282051 0.601136 0.023743 8.535097 7.957704 7.933961 7.933961 8.3158848 0.539917 0.018620 6.679575 6.158278 6.139658 6.139658 9.8394875 0.472415 0.014523 5.226122 4.768230 4.753708 4.753708 11.6422385 0.403541 0.011307 4.086644 3.694410 3.683104 3.683104 13.7752822 0.337599 0.008806 3.193150 2.864357 2.855551 2.855551 16.2991337 0.277593 0.006865 2.492818 2.222090 2.215225 2.215225 19.2853954 0.225109 0.005355 1.944355 1.724601 1.719246 1.719246 22.8187875 0.180580 0.004177 1.515318 1.338914 1.334738 1.334738 ============================= 32_0 BHLYP results # Total energies # With solvated electron(s) -2444.57549079 # No solvated electrons -2444.49802697 # VEBE (eV) 2.10790 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.745660 (Ang) 2.511294 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031117 -0.011026 27.180002 27.137859 27.148885 27.148885 0.0885483 0.039504 -0.013643 32.442527 32.389380 32.403023 32.403023 0.1047717 0.049938 -0.016729 38.187559 38.120892 38.137621 38.137621 0.1239675 0.062793 -0.020293 44.316052 44.232966 44.253259 44.253259 0.1466804 0.078443 -0.024305 50.723837 50.621089 50.645394 50.645394 0.1735546 0.097222 -0.028665 57.322290 57.196403 57.225068 57.225068 0.2053525 0.119398 -0.033174 64.049536 63.896964 63.930138 63.930138 0.2429764 0.145128 -0.037494 70.861667 70.679045 70.716539 70.716539 0.2874935 0.174456 -0.041104 77.697537 77.481977 77.523081 77.523081 0.3401670 0.207338 -0.043271 84.418754 84.168145 84.211416 84.211416 0.4024910 0.243740 -0.043044 90.740749 90.453965 90.497009 90.497009 0.4762337 0.283787 -0.039333 96.186965 95.863845 95.903178 95.903178 0.5634874 0.327876 -0.031125 100.103400 99.744399 99.775524 99.775524 0.6667272 0.376570 -0.017890 101.755780 101.361320 101.379210 101.379210 0.7888823 0.430130 -0.000120 100.502430 100.072180 100.072300 100.072300 0.9334181 0.487795 0.020366 96.006057 95.538628 95.518262 95.518262 1.1044352 0.547234 0.040527 88.419921 87.913214 87.872687 87.872687 1.3067854 0.604510 0.057013 78.452348 77.904851 77.847838 77.847838 1.5462093 0.654808 0.067476 67.218004 66.630672 66.563196 66.563196 1.8294995 0.693714 0.071446 55.902654 55.280386 55.208940 55.208940 2.1646930 0.718451 0.070035 45.430097 44.781681 44.711646 44.711646 2.5612993 0.728410 0.064924 36.315110 35.651624 35.586700 35.586700 3.0305702 0.724699 0.057625 28.713001 28.045927 27.988302 27.988302 3.5858190 0.708988 0.049337 22.551752 21.892101 21.842764 21.842764 4.2427983 0.682301 0.040991 17.650148 17.008838 16.967847 16.967847 5.0201466 0.644759 0.033247 13.793576 13.182064 13.148817 13.148817 5.9399176 0.596545 0.026479 10.775640 10.205574 10.179095 10.179095 7.0282051 0.539101 0.020817 8.417848 7.899564 7.878747 7.878747 8.3158848 0.475449 0.016229 6.575372 6.116152 6.099923 6.099923 9.8394875 0.409567 0.012598 5.134669 4.737699 4.725102 4.725102 11.6422385 0.345390 0.009769 4.007743 3.672122 3.662353 3.662353 13.7752822 0.286004 0.007583 3.126316 2.847895 2.840312 2.840312 16.2991337 0.233303 0.005895 2.437186 2.209778 2.203883 2.203883 19.2853954 0.188052 0.004587 1.898757 1.715293 1.710705 1.710705 22.8187875 0.150173 0.003572 1.478421 1.331820 1.328248 1.328248 ============================= 32_10000 HF results # Total energies # With solvated electron(s) -2432.75359686 # No solvated electrons -2432.71128055 # VEBE (eV) 1.15149 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.155754 (Ang) 2.199129 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029333 -0.007989 27.166486 27.129164 27.137153 27.137153 0.0885483 0.037293 -0.009802 32.424664 32.377569 32.387371 32.387371 0.1047717 0.047229 -0.011901 38.164919 38.105789 38.117690 38.117690 0.1239675 0.059511 -0.014281 44.289144 44.215352 44.229633 44.229633 0.1466804 0.074523 -0.016907 50.694999 50.603569 50.620476 50.620476 0.1735546 0.092633 -0.019700 57.296847 57.184514 57.204214 57.204214 0.2053525 0.114157 -0.022522 64.036988 63.900309 63.922831 63.922831 0.2429764 0.139351 -0.025148 70.876443 70.711944 70.737092 70.737092 0.2874935 0.168400 -0.027245 77.758478 77.562833 77.590078 77.590078 0.3401670 0.201477 -0.028340 84.546298 84.316481 84.344821 84.344821 0.4024910 0.238837 -0.027815 90.950914 90.684262 90.712077 90.712077 0.4762337 0.280947 -0.024948 96.482316 96.176421 96.201369 96.201369 0.5634874 0.328530 -0.019060 100.463470 100.115880 100.134940 100.134940 0.6667272 0.382340 -0.009770 102.132320 101.740210 101.749980 101.749980 0.7888823 0.442420 0.002550 100.825830 100.385960 100.383410 100.383410 0.9334181 0.507269 0.016671 96.205384 95.714786 95.698115 95.698115 1.1044352 0.573046 0.030530 88.449282 87.906766 87.876236 87.876236 1.3067854 0.633751 0.041885 78.308819 77.716953 77.675068 77.675068 1.5462093 0.682553 0.049226 66.939585 66.306258 66.257032 66.257032 1.8294995 0.713954 0.052305 55.548266 54.886617 54.834312 54.834312 2.1646930 0.725499 0.051825 45.055336 44.381662 44.329837 44.329837 2.5612993 0.717994 0.048711 35.957485 35.288202 35.239491 35.239491 3.0305702 0.694504 0.043792 28.390261 27.739549 27.695757 27.695757 3.5858190 0.658835 0.037865 22.267829 21.646859 21.608994 21.608994 4.2427983 0.614141 0.031686 17.402140 16.819685 16.787999 16.787999 5.0201466 0.562481 0.025837 13.576658 13.040014 13.014177 13.014177 5.9399176 0.505456 0.020661 10.585594 10.100799 10.080138 10.080138 7.0282051 0.445046 0.016293 8.251816 7.823064 7.806770 7.806770 8.3158848 0.383838 0.012733 6.431570 6.060465 6.047732 6.047732 9.8394875 0.324610 0.009900 5.011728 4.697019 4.687118 4.687118 11.6422385 0.269721 0.007687 3.904179 3.642145 3.634459 3.634459 13.7752822 0.220731 0.005974 3.040320 2.825563 2.819589 2.819589 16.2991337 0.178364 0.004650 2.366679 2.192965 2.188315 2.188315 19.2853954 0.142663 0.003624 1.841564 1.702525 1.698901 1.698901 22.8187875 0.113203 0.002825 1.432436 1.322059 1.319233 1.319233 ============================= 32_10000 LDA results # Total energies # With solvated electron(s) -2428.55265520 # No solvated electrons -2428.45656193 # VEBE (eV) 2.61483 # Umax (Bohr) 5.726950 (Ang) 3.030570 Umax_fit (Bohr) 5.790351 (Ang) 3.064121 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.028963 -0.009909 27.059991 27.021119 27.031028 27.031028 0.0885483 0.036564 -0.012281 32.302872 32.254027 32.266308 32.266308 0.1047717 0.045978 -0.015100 38.027473 37.966395 37.981495 37.981495 0.1239675 0.057559 -0.018396 44.134739 44.058784 44.077180 44.077180 0.1466804 0.071695 -0.022178 50.519781 50.425908 50.448086 50.448086 0.1735546 0.088807 -0.026403 57.092250 56.977040 57.003443 57.003443 0.2053525 0.109321 -0.030954 63.787514 63.647239 63.678193 63.678193 0.2429764 0.133660 -0.035596 70.558513 70.389257 70.424853 70.424853 0.2874935 0.162226 -0.039918 77.342277 77.140133 77.180051 77.180051 0.3401670 0.195391 -0.043272 84.003067 83.764404 83.807676 83.807676 0.4024910 0.233481 -0.044728 90.267555 89.989346 90.034074 90.034074 0.4762337 0.276761 -0.043091 95.682000 95.362148 95.405239 95.405239 0.5634874 0.325360 -0.037063 99.624727 99.262304 99.299367 99.299367 0.6667272 0.379020 -0.025650 101.392420 100.987750 101.013400 101.013400 0.7888823 0.436722 -0.008769 100.354260 99.908769 99.917538 99.917538 0.9334181 0.496220 0.012222 96.146672 95.662674 95.650452 95.650452 1.1044352 0.554001 0.034371 88.860350 88.340720 88.306349 88.306349 1.3067854 0.605681 0.053886 79.131584 78.579789 78.525903 78.525903 1.5462093 0.647184 0.067639 68.029953 67.450408 67.382769 67.382769 1.8294995 0.676578 0.074480 56.739647 56.137549 56.063069 56.063069 2.1646930 0.695237 0.075210 46.214459 45.594432 45.519222 45.519222 2.5612993 0.706910 0.071490 37.007571 36.372151 36.300661 36.300661 3.0305702 0.715250 0.064933 29.304909 28.654592 28.589659 28.589659 3.5858190 0.721406 0.056857 23.052318 22.387769 22.330912 22.330912 4.2427983 0.722848 0.048295 18.075460 17.400907 17.352612 17.352612 5.0201466 0.714387 0.039996 14.159474 13.485083 13.445087 13.445087 5.9399176 0.690975 0.032446 11.094258 10.435729 10.403283 10.403283 7.0282051 0.650369 0.025904 8.696852 8.072386 8.046482 8.046482 8.3158848 0.594159 0.020452 6.818903 6.245196 6.224744 6.224744 9.8394875 0.527014 0.016045 5.344996 4.834027 4.817982 4.817982 11.6422385 0.454952 0.012558 4.186721 3.744327 3.731769 3.731769 13.7752822 0.383614 0.009828 3.276181 2.902395 2.892567 2.892567 16.2991337 0.317209 0.007694 2.560738 2.251223 2.243529 2.243529 19.2853954 0.258228 0.006023 1.999214 1.747008 1.740986 1.740986 22.8187875 0.207669 0.004709 1.559157 1.356197 1.351488 1.351488 ============================= 32_10000 B3LYP results # Total energies # With solvated electron(s) -2446.03943490 # No solvated electrons -2445.96176463 # VEBE (eV) 2.11352 # Umax (Bohr) 5.726950 (Ang) 3.030570 Umax_fit (Bohr) 5.755540 (Ang) 3.045699 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030983 -0.011575 27.166811 27.124253 27.135828 27.135828 0.0885483 0.039153 -0.014366 32.427154 32.373635 32.388001 32.388001 0.1047717 0.049270 -0.017684 38.169631 38.102677 38.120361 38.120361 0.1239675 0.061698 -0.021558 44.294806 44.211550 44.233108 44.233108 0.1466804 0.076819 -0.025980 50.697764 50.594965 50.620945 50.620945 0.1735546 0.095017 -0.030876 57.288701 57.162808 57.193684 57.193684 0.2053525 0.116644 -0.036072 64.004150 63.851434 63.887506 63.887506 0.2429764 0.141991 -0.041247 70.798510 70.615272 70.656519 70.656519 0.2874935 0.171267 -0.045882 77.609555 77.392406 77.438288 77.438288 0.3401670 0.204584 -0.049202 84.299650 84.045864 84.095066 84.095066 0.4024910 0.241975 -0.050155 90.588391 90.296261 90.346416 90.346416 0.4762337 0.283429 -0.047467 96.008004 95.677108 95.724575 95.724575 0.5634874 0.328912 -0.039852 99.917401 99.548637 99.588489 99.588489 0.6667272 0.378240 -0.026450 101.595590 101.190900 101.217350 101.217350 0.7888823 0.430726 -0.007454 100.407190 99.969010 99.976464 99.976464 0.9334181 0.484885 0.015433 96.006537 95.537085 95.521652 95.521652 1.1044352 0.538126 0.038940 88.522974 88.023788 87.984848 87.984848 1.3067854 0.587031 0.059105 78.636759 78.108833 78.049728 78.049728 1.5462093 0.628131 0.072818 67.446358 66.891045 66.818227 66.818227 1.8294995 0.659328 0.079061 56.139267 55.559000 55.479939 55.479939 2.1646930 0.680977 0.078812 45.652129 45.049964 44.971152 44.971152 2.5612993 0.695452 0.073915 36.513931 35.892394 35.818479 35.818479 3.0305702 0.705415 0.066153 28.890258 28.250996 28.184843 28.184843 3.5858190 0.711838 0.056993 22.714326 22.059481 22.002488 22.002488 4.2427983 0.712723 0.047581 17.805745 17.140603 17.093022 17.093022 5.0201466 0.703663 0.038722 13.947637 13.282696 13.243974 13.243974 5.9399176 0.680203 0.030891 10.929935 10.280623 10.249732 10.249732 7.0282051 0.640312 0.024284 8.570643 7.954615 7.930331 7.930331 8.3158848 0.585458 0.018908 6.722728 6.156177 6.137269 6.137269 9.8394875 0.520005 0.014653 5.272122 4.766769 4.752117 4.752117 11.6422385 0.449640 0.011347 4.131668 3.693376 3.682028 3.682028 13.7752822 0.379768 0.008803 3.234592 2.863627 2.854824 2.854824 16.2991337 0.314497 0.006843 2.529239 2.221585 2.214742 2.214742 19.2853954 0.256328 0.005327 1.975257 1.724257 1.718929 1.718929 22.8187875 0.206326 0.004149 1.540853 1.338675 1.334527 1.334527 ============================= 32_10000 BHLYP results # Total energies # With solvated electron(s) -2444.59466386 # No solvated electrons -2444.52790561 # VEBE (eV) 1.81658 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.779308 (Ang) 2.529100 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031887 -0.011794 27.183203 27.139522 27.151316 27.151316 0.0885483 0.040371 -0.014620 32.446493 32.391502 32.406122 32.406122 0.1047717 0.050892 -0.017968 38.192481 38.123621 38.141589 38.141589 0.1239675 0.063825 -0.021855 44.322195 44.236515 44.258370 44.258370 0.1466804 0.079548 -0.026261 50.731572 50.625763 50.652024 50.652024 0.1735546 0.098422 -0.031092 57.332146 57.202632 57.233724 57.233724 0.2053525 0.120749 -0.036149 64.062238 63.905340 63.941489 63.941489 0.2429764 0.146743 -0.041082 70.878173 70.690348 70.731430 70.731430 0.2874935 0.176511 -0.045343 77.719026 77.497172 77.542515 77.542515 0.3401670 0.210060 -0.048140 84.446535 84.188335 84.236475 84.236475 0.4024910 0.247355 -0.048434 90.776050 90.480261 90.528695 90.528695 0.4762337 0.288416 -0.045004 96.230567 95.897147 95.942151 95.942151 0.5634874 0.333380 -0.036683 100.155120 99.785057 99.821740 99.821740 0.6667272 0.382400 -0.022800 101.813820 101.408620 101.431420 101.431420 0.7888823 0.435250 -0.003710 100.562550 100.123590 100.127300 100.127300 0.9334181 0.490726 0.018693 96.060856 95.588823 95.570130 95.570130 1.1044352 0.546313 0.041176 88.459329 87.954192 87.913016 87.913016 1.3067854 0.598198 0.059956 78.466999 77.928757 77.868801 77.868801 1.5462093 0.642114 0.072213 67.204464 66.634563 66.562350 66.562350 1.8294995 0.674825 0.077181 55.865864 55.268220 55.191039 55.191039 2.1646930 0.695350 0.075959 45.380662 44.761271 44.685312 44.685312 2.5612993 0.704852 0.070417 36.264490 35.630055 35.559638 35.559638 3.0305702 0.705418 0.062324 28.670374 28.027280 27.964956 27.964956 3.5858190 0.698472 0.053122 22.523059 21.877709 21.824587 21.824587 4.2427983 0.683567 0.043915 17.638114 16.998462 16.954547 16.954547 5.0201466 0.658623 0.035440 13.798042 13.174859 13.139419 13.139419 5.9399176 0.621631 0.028085 10.794183 10.200637 10.172552 10.172552 7.0282051 0.572453 0.021973 8.446645 7.896165 7.874192 7.874192 8.3158848 0.513428 0.017051 6.610149 6.113772 6.096720 6.096720 9.8394875 0.448695 0.013182 5.171507 4.735995 4.722812 4.722812 11.6422385 0.382893 0.010190 4.043589 3.670886 3.660696 3.660696 13.7752822 0.320027 0.007892 3.159142 2.847006 2.839114 2.839114 16.2991337 0.262878 0.006127 2.465905 2.209154 2.203027 2.203027 19.2853954 0.212927 0.004765 1.923024 1.714862 1.710097 1.710097 22.8187875 0.170586 0.003708 1.498398 1.331521 1.327813 1.327813 ============================= 32_4000 HF results # Total energies # With solvated electron(s) -2432.72131162 # No solvated electrons -2432.65054900 # VEBE (eV) 1.92555 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.979247 (Ang) 2.105726 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030857 -0.007710 27.165821 27.127254 27.134964 27.134964 0.0885483 0.039320 -0.009391 32.423852 32.375141 32.384532 32.384532 0.1047717 0.049906 -0.011304 38.163919 38.102709 38.114013 38.114013 0.1239675 0.063014 -0.013429 44.287897 44.211454 44.224883 44.224883 0.1466804 0.079044 -0.015718 50.693412 50.598650 50.614368 50.614368 0.1735546 0.098365 -0.018080 57.294779 57.178334 57.196414 57.196414 0.2053525 0.121275 -0.020373 64.034240 63.892592 63.912965 63.912965 0.2429764 0.147975 -0.022381 70.872753 70.702397 70.724778 70.724778 0.2874935 0.178573 -0.023796 77.753547 77.551178 77.574974 77.574974 0.3401670 0.213141 -0.024194 84.539855 84.302520 84.326714 84.326714 0.4024910 0.251839 -0.023028 90.942849 90.667982 90.691010 90.691010 0.4762337 0.295082 -0.019665 96.472911 96.158164 96.177829 96.177829 0.5634874 0.343610 -0.013520 100.453740 100.096610 100.110130 100.110130 0.6667272 0.398220 -0.004360 102.124440 101.721860 101.726220 101.726220 0.7888823 0.459030 0.007410 100.823450 100.371830 100.364420 100.364420 0.9334181 0.524402 0.020502 96.213049 95.709149 95.688647 95.688647 1.1044352 0.590267 0.033012 88.470164 87.912909 87.879897 87.879897 1.3067854 0.650242 0.043028 78.341223 77.734009 77.690981 77.690981 1.5462093 0.697077 0.049408 66.975832 66.328163 66.278755 66.278755 1.8294995 0.724897 0.052080 55.578338 54.905521 54.853441 54.853441 2.1646930 0.731220 0.051668 45.072234 44.392682 44.341014 44.341014 2.5612993 0.717448 0.048876 35.959604 35.291032 35.242156 35.242156 3.0305702 0.687592 0.044322 28.380085 27.736815 27.692493 27.692493 3.5858190 0.646116 0.038674 22.249179 21.641737 21.603063 21.603063 4.2427983 0.596376 0.032648 17.378160 16.814432 16.781784 16.781784 5.0201466 0.540529 0.026845 13.549358 13.035674 13.008829 13.008829 5.9399176 0.480434 0.021640 10.556360 10.097566 10.075926 10.075926 7.0282051 0.418378 0.017193 8.221929 7.820745 7.803552 7.803552 8.3158848 0.357065 0.013524 6.402349 6.058808 6.045284 6.045284 9.8394875 0.299099 0.010575 4.984399 4.695875 4.685300 4.685300 11.6422385 0.246472 0.008250 3.879703 3.641482 3.633231 3.633231 13.7752822 0.200336 0.006439 3.019273 2.825376 2.818937 2.818937 16.2991337 0.161042 0.005031 2.349215 2.193204 2.188173 2.188173 19.2853954 0.128337 0.003934 1.827480 1.703077 1.699143 1.699143 22.8187875 0.101596 0.003077 1.421309 1.322789 1.319712 1.319712 ============================= 32_4000 LDA results # Total energies # With solvated electron(s) -2428.50873854 # No solvated electrons -2428.38600550 # VEBE (eV) 3.33974 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.317918 (Ang) 2.284943 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031893 -0.009689 27.060083 27.018501 27.028190 27.028190 0.0885483 0.040442 -0.011930 32.303097 32.250725 32.262655 32.262655 0.1047717 0.051078 -0.014559 38.027876 37.962239 37.976798 37.976798 0.1239675 0.064203 -0.017589 44.135356 44.053564 44.071153 44.071153 0.1466804 0.080234 -0.021011 50.520609 50.419364 50.440375 50.440375 0.1735546 0.099590 -0.024769 57.093215 56.968856 56.993625 56.993625 0.2053525 0.122659 -0.028737 63.788436 63.637040 63.665777 63.665777 0.2429764 0.149772 -0.032682 70.559084 70.376630 70.409312 70.409312 0.2874935 0.181193 -0.036213 77.342076 77.124670 77.160883 77.160883 0.3401670 0.217133 -0.038720 84.001658 83.745805 83.784525 83.784525 0.4024910 0.257793 -0.039327 90.264720 89.967600 90.006927 90.006927 0.4762337 0.303419 -0.036912 95.678156 95.337825 95.374737 95.374737 0.5634874 0.354264 -0.030269 99.621524 99.236991 99.267260 99.267260 0.6667272 0.410300 -0.018530 101.393430 100.964600 100.983130 100.983130 0.7888823 0.470644 -0.001775 100.365320 99.892901 99.894676 99.894676 0.9334181 0.532870 0.018475 96.174908 95.660513 95.642038 95.642038 1.1044352 0.592847 0.039247 88.910663 88.357063 88.317816 88.317816 1.3067854 0.645311 0.056993 79.201595 78.613277 78.556284 78.556284 1.5462093 0.685325 0.069034 68.108321 67.492030 67.422996 67.422996 1.8294995 0.710221 0.074631 56.811126 56.175536 56.100905 56.100905 2.1646930 0.720888 0.074773 46.267228 45.621113 45.546340 45.546340 2.5612993 0.721124 0.071069 37.036377 36.386322 36.315253 36.315253 3.0305702 0.715154 0.064934 29.309544 28.659324 28.594390 28.594390 3.5858190 0.704820 0.057460 23.034610 22.387250 22.329790 22.329790 4.2427983 0.688475 0.049501 18.037386 17.398412 17.348911 17.348911 5.0201466 0.662445 0.041700 14.103140 13.482395 13.440695 13.440695 5.9399176 0.623818 0.034480 11.022817 10.433479 10.398999 10.398999 7.0282051 0.572433 0.028086 8.614982 8.070636 8.042549 8.042549 8.3158848 0.511085 0.022616 6.732321 6.243851 6.221236 6.221236 9.8394875 0.444420 0.018069 5.259408 4.833057 4.814988 4.814988 11.6422385 0.377400 0.014373 4.106830 3.743803 3.729430 3.729430 13.7752822 0.314101 0.011410 3.205100 2.902409 2.890999 2.890999 16.2991337 0.257166 0.009045 2.499901 2.251780 2.242735 2.242735 19.2853954 0.207835 0.007158 1.948678 1.748001 1.740843 1.740843 22.8187875 0.166287 0.005652 1.518087 1.357452 1.351800 1.351800 ============================= 32_4000 B3LYP results # Total energies # With solvated electron(s) -2445.99715568 # No solvated electrons -2445.89315961 # VEBE (eV) 2.82988 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.405673 (Ang) 2.331381 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033765 -0.011588 27.167627 27.122274 27.133862 27.133862 0.0885483 0.042829 -0.014316 32.428297 32.371152 32.385468 32.385468 0.1047717 0.054097 -0.017528 38.171197 38.099572 38.117100 38.117100 0.1239675 0.067974 -0.021238 44.296891 44.207679 44.228917 44.228917 0.1466804 0.084865 -0.025426 50.700440 50.590149 50.615575 50.615575 0.1735546 0.105149 -0.030006 57.291984 57.156829 57.186835 57.186835 0.2053525 0.129132 -0.034795 64.007961 63.844034 63.878829 63.878829 0.2429764 0.157017 -0.039471 70.802646 70.606158 70.645629 70.645629 0.2874935 0.188879 -0.043527 77.613680 77.381274 77.424801 77.424801 0.3401670 0.224691 -0.046208 84.303356 84.032457 84.078665 84.078665 0.4024910 0.264391 -0.046501 90.591365 90.280473 90.326974 90.326974 0.4762337 0.308003 -0.043173 96.010355 95.659179 95.702352 95.702352 0.5634874 0.355695 -0.034999 99.920172 99.529478 99.564477 99.564477 0.6667272 0.407610 -0.021210 101.601410 101.172590 101.193800 101.193800 0.7888823 0.463319 -0.002127 100.420730 99.955284 99.957411 99.957411 0.9334181 0.521211 0.020392 96.033844 95.533025 95.512633 95.512633 1.1044352 0.578101 0.043046 88.568534 88.033479 87.990433 87.990433 1.3067854 0.629531 0.062074 78.698898 78.131441 78.069367 78.069367 1.5462093 0.670863 0.074735 67.515506 66.919378 66.844643 66.844643 1.8294995 0.698920 0.080332 56.202214 55.583626 55.503294 55.503294 2.1646930 0.713336 0.079937 45.698424 45.065025 44.985088 44.985088 2.5612993 0.716428 0.075276 36.538646 35.897494 35.822218 35.822218 3.0305702 0.711373 0.067910 28.892641 28.249178 28.181268 28.181268 3.5858190 0.699851 0.059116 22.695209 22.054474 21.995358 21.995358 4.2427983 0.680878 0.049943 17.766070 17.135135 17.085192 17.085192 5.0201466 0.651811 0.041177 13.888727 13.278093 13.236916 13.236916 5.9399176 0.610655 0.033304 10.854535 10.277184 10.243880 10.243880 7.0282051 0.557785 0.026546 8.483399 7.952160 7.925613 7.925613 8.3158848 0.496126 0.020943 6.629619 6.154436 6.133493 6.133493 9.8394875 0.430137 0.016425 5.179304 4.765592 4.749167 4.749167 11.6422385 0.364439 0.012857 4.044342 3.692759 3.679902 3.679902 13.7752822 0.302771 0.010070 3.156313 2.863612 2.853542 2.853542 16.2991337 0.247527 0.007899 2.461772 2.222144 2.214245 2.214245 19.2853954 0.199801 0.006200 1.918860 1.725259 1.719059 1.719059 22.8187875 0.159694 0.004865 1.494767 1.339938 1.335072 1.335072 ============================= 32_4000 BHLYP results # Total energies # With solvated electron(s) -2444.55736754 # No solvated electrons -2444.46287201 # VEBE (eV) 2.57135 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.268714 (Ang) 2.258905 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.034229 -0.011738 27.183413 27.137446 27.149184 27.149184 0.0885483 0.043468 -0.014486 32.446833 32.388879 32.403365 32.403365 0.1047717 0.054963 -0.017712 38.192991 38.120316 38.138028 38.138028 0.1239675 0.069122 -0.021421 44.322903 44.232360 44.253781 44.253781 0.1466804 0.086344 -0.025577 50.732476 50.620555 50.646132 50.646132 0.1735546 0.106983 -0.030074 57.333187 57.196130 57.226204 57.226204 0.2053525 0.131303 -0.034704 64.063272 63.897265 63.931969 63.931969 0.2429764 0.159435 -0.039118 70.878952 70.680399 70.719517 70.719517 0.2874935 0.191365 -0.042780 77.719204 77.485059 77.527839 77.527839 0.3401670 0.226967 -0.044927 84.445737 84.173843 84.218770 84.218770 0.4024910 0.266102 -0.044564 90.774033 90.463367 90.507931 90.507931 0.4762337 0.308787 -0.040528 96.227524 95.878209 95.918737 95.918737 0.5634874 0.355298 -0.031732 100.152140 99.765110 99.796842 99.796842 0.6667272 0.406000 -0.017610 101.813420 101.389810 101.407420 101.407420 0.7888823 0.460860 0.001340 100.569080 100.109560 100.108220 100.108220 0.9334181 0.518612 0.023144 96.079844 95.584376 95.561232 95.561232 1.1044352 0.576257 0.044565 88.494694 87.963002 87.918437 87.918437 1.3067854 0.629214 0.062090 78.516938 77.949814 77.887724 77.887724 1.5462093 0.672306 0.073289 67.259975 66.660958 66.587669 66.587669 1.8294995 0.701436 0.077678 55.914802 55.291044 55.213366 55.213366 2.1646930 0.715081 0.076392 45.413720 44.775031 44.698639 44.698639 2.5612993 0.714531 0.071128 36.277823 35.634420 35.563292 35.563292 3.0305702 0.702546 0.063422 28.664298 28.025174 27.961752 27.961752 3.5858190 0.681344 0.054547 22.499478 21.872681 21.818134 21.818134 4.2427983 0.651393 0.045534 17.598933 16.993074 16.947540 16.947540 5.0201466 0.611973 0.037124 13.745185 13.170336 13.133212 13.133212 5.9399176 0.562834 0.029727 10.730351 10.197244 10.167517 10.167517 7.0282051 0.505430 0.023494 8.375661 7.893725 7.870231 7.870231 8.3158848 0.442912 0.018404 6.536537 6.112029 6.093625 6.093625 9.8394875 0.379227 0.014347 5.099681 4.734801 4.720454 4.720454 11.6422385 0.318061 0.011172 3.977115 3.670225 3.659053 3.659053 13.7752822 0.262138 0.008711 3.100328 2.846901 2.838190 2.838190 16.2991337 0.212996 0.006806 2.415755 2.209565 2.202759 2.202759 19.2853954 0.171134 0.005325 1.881476 1.715667 1.710342 1.710342 22.8187875 0.136314 0.004167 1.464701 1.332555 1.328387 1.328387 ============================= 32_7000 HF results # Total energies # With solvated electron(s) -2432.73986368 # No solvated electrons -2432.68545309 # VEBE (eV) 1.48059 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.959264 (Ang) 2.095151 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030660 -0.008139 27.166626 27.127827 27.135966 27.135966 0.0885483 0.039021 -0.009964 32.424880 32.375895 32.385859 32.385859 0.1047717 0.049465 -0.012067 38.165228 38.103696 38.115763 38.115763 0.1239675 0.062385 -0.014435 44.289558 44.212738 44.227173 44.227173 0.1466804 0.078178 -0.017026 50.695511 50.600307 50.617333 50.617333 0.1735546 0.097215 -0.019754 57.297413 57.180444 57.200198 57.200198 0.2053525 0.119809 -0.022471 64.037516 63.895236 63.917707 63.917707 0.2429764 0.146185 -0.024944 70.876776 70.705647 70.730591 70.730591 0.2874935 0.176486 -0.026834 77.758402 77.555082 77.581916 77.581916 0.3401670 0.210823 -0.027675 84.545576 84.307078 84.334753 84.334753 0.4024910 0.249389 -0.026856 90.949375 90.673130 90.699986 90.699986 0.4762337 0.292611 -0.023676 96.480017 96.163730 96.187406 96.187406 0.5634874 0.341200 -0.017490 100.460940 100.102250 100.119740 100.119740 0.6667272 0.395910 -0.007990 102.130840 101.726940 101.734930 101.734930 0.7888823 0.456780 0.004430 100.827660 100.375310 100.370880 100.370880 0.9334181 0.522141 0.018449 96.213443 95.709751 95.691302 95.691302 1.1044352 0.587854 0.032007 88.465696 87.909849 87.877842 87.877842 1.3067854 0.647490 0.042962 78.332538 77.728010 77.685048 77.685048 1.5462093 0.693784 0.049949 66.965341 66.321506 66.271557 66.271557 1.8294995 0.720987 0.052817 55.568914 54.900744 54.847927 54.847927 2.1646930 0.726819 0.052277 45.065766 44.391224 44.338947 44.338947 2.5612993 0.712783 0.049209 35.956470 35.292896 35.243687 35.243687 3.0305702 0.682903 0.044380 28.379499 27.740976 27.696596 27.696596 3.5858190 0.641704 0.038525 22.249985 21.646806 21.608281 21.608281 4.2427983 0.592658 0.032366 17.379578 16.819286 16.786920 16.786920 5.0201466 0.537943 0.026488 13.551208 13.039753 13.013265 13.013265 5.9399176 0.479244 0.021249 10.558780 10.100785 10.079536 10.079536 7.0282051 0.418567 0.016806 8.225011 7.823250 7.806444 7.806444 8.3158848 0.358374 0.013168 6.405972 6.060765 6.047597 6.047597 9.8394875 0.301151 0.010262 4.988256 4.697367 4.687105 4.687105 11.6422385 0.248876 0.007981 3.883399 3.642503 3.634522 3.634522 13.7752822 0.202752 0.006206 3.022443 2.825897 2.819691 2.819691 16.2991337 0.163225 0.004828 2.351643 2.193245 2.188417 2.188417 19.2853954 0.130161 0.003757 1.829134 1.702730 1.698973 1.698973 22.8187875 0.103035 0.002924 1.422297 1.322186 1.319263 1.319263 ============================= 32_7000 LDA results # Total energies # With solvated electron(s) -2428.53021558 # No solvated electrons -2428.42395555 # VEBE (eV) 2.89148 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.657305 (Ang) 2.464539 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030280 -0.009883 27.059817 27.019654 27.029537 27.029537 0.0885483 0.038305 -0.012221 32.302731 32.252205 32.264426 32.264426 0.1047717 0.048266 -0.014987 38.027383 37.964130 37.979117 37.979117 0.1239675 0.060537 -0.018207 44.134707 44.055963 44.074170 44.074170 0.1466804 0.075526 -0.021879 50.519784 50.422379 50.444258 50.444258 0.1735546 0.093651 -0.025959 57.092212 56.972602 56.998561 56.998561 0.2053525 0.115330 -0.030324 63.787283 63.641629 63.671953 63.671953 0.2429764 0.140949 -0.034738 70.557845 70.382158 70.416896 70.416896 0.2874935 0.170860 -0.038798 77.340853 77.131195 77.169993 77.169993 0.3401670 0.205370 -0.041869 84.000558 83.753319 83.795188 83.795188 0.4024910 0.244760 -0.043042 90.263786 89.975984 90.019026 90.019026 0.4762337 0.289294 -0.041148 95.677220 95.346778 95.387926 95.387926 0.5634874 0.339161 -0.034925 99.619980 99.245894 99.280819 99.280819 0.6667272 0.394210 -0.023440 101.389960 100.972310 100.995750 100.995750 0.7888823 0.453451 -0.006648 100.357710 99.897611 99.904259 99.904259 0.9334181 0.514519 0.013991 96.160511 95.659983 95.645992 95.645992 1.1044352 0.573512 0.035534 88.887778 88.349800 88.314266 88.314266 1.3067854 0.625472 0.054310 79.171258 78.600096 78.545786 78.545786 1.5462093 0.665737 0.067412 68.074662 67.476337 67.408925 67.408925 1.8294995 0.691945 0.073879 56.779637 56.161571 56.087692 56.087692 2.1646930 0.705391 0.074591 46.242633 45.611833 45.537242 45.537242 2.5612993 0.710224 0.071181 37.021619 36.382576 36.311395 36.311395 3.0305702 0.710779 0.065131 29.305839 28.660191 28.595060 28.595060 3.5858190 0.708761 0.057584 23.042091 22.390914 22.333330 22.333330 4.2427983 0.702032 0.049446 18.055718 17.403132 17.353686 17.353686 5.0201466 0.685923 0.041413 14.131579 13.487069 13.445656 13.445656 5.9399176 0.656156 0.033974 11.059831 10.437649 10.403675 10.403675 7.0282051 0.611272 0.027416 8.658047 8.074191 8.046776 8.046776 8.3158848 0.553322 0.021861 6.778258 6.246797 6.224936 6.224936 9.8394875 0.486934 0.017300 5.305018 4.835384 4.818084 4.818084 11.6422385 0.417640 0.013637 4.149459 3.745455 3.731818 3.731818 13.7752822 0.350369 0.010730 3.242961 2.903322 2.892592 2.892592 16.2991337 0.288616 0.008432 2.532150 2.251966 2.243533 2.243533 19.2853954 0.234307 0.006617 1.975267 1.747577 1.740960 1.740960 22.8187875 0.188071 0.005183 1.539497 1.356609 1.351426 1.351426 ============================= 32_7000 B3LYP results # Total energies # With solvated electron(s) -2446.01828243 # No solvated electrons -2445.93031286 # VEBE (eV) 2.39377 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.680326 (Ang) 2.476721 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032457 -0.011681 27.167314 27.123176 27.134857 27.134857 0.0885483 0.041092 -0.014474 32.427875 32.372309 32.386783 32.386783 0.1047717 0.051806 -0.017780 38.170635 38.101049 38.118829 38.118829 0.1239675 0.064983 -0.021627 44.296157 44.209547 44.231174 44.231174 0.1466804 0.081024 -0.025998 50.699511 50.592489 50.618487 50.618487 0.1735546 0.100312 -0.030814 57.290848 57.159722 57.190536 57.190536 0.2053525 0.123184 -0.035896 64.006635 63.847555 63.883451 63.883451 0.2429764 0.149895 -0.040919 70.801178 70.610364 70.651283 70.651283 0.2874935 0.180596 -0.045362 77.612153 77.386195 77.431557 77.431557 0.3401670 0.215339 -0.048454 84.301867 84.038074 84.086528 84.086528 0.4024910 0.254112 -0.049153 90.589967 90.286702 90.335855 90.335855 0.4762337 0.296920 -0.046195 96.008942 95.665827 95.712022 95.712022 0.5634874 0.343818 -0.038316 99.918285 99.536151 99.574467 99.574467 0.6667272 0.394760 -0.024700 101.597970 101.178510 101.203210 101.203210 0.7888823 0.449163 -0.005593 100.413870 99.959114 99.964707 99.964707 0.9334181 0.505400 0.017196 96.021202 95.532998 95.515802 95.515802 1.1044352 0.560480 0.040363 88.548486 88.028369 87.988006 87.988006 1.3067854 0.610286 0.060020 78.672204 78.121938 78.061918 78.061918 1.5462093 0.650577 0.073233 67.485681 66.908337 66.835104 66.835104 1.8294995 0.678641 0.079159 56.173987 55.574505 55.495346 55.495346 2.1646930 0.694650 0.078860 45.675849 45.060059 44.981199 44.981199 2.5612993 0.701355 0.074157 36.524283 35.897085 35.822928 35.822928 3.0305702 0.702141 0.066722 28.887716 28.252297 28.185575 28.185575 3.5858190 0.698652 0.057886 22.700211 22.059445 22.001559 22.001559 4.2427983 0.689457 0.048702 17.781216 17.140461 17.091759 17.091759 5.0201466 0.670877 0.039951 13.913842 13.282916 13.242965 13.242965 5.9399176 0.639429 0.032121 10.888542 10.281234 10.249113 10.249113 7.0282051 0.594034 0.025439 8.524063 7.955468 7.930029 7.930029 8.3158848 0.536722 0.019942 6.673879 6.157099 6.137157 6.137157 9.8394875 0.471827 0.015546 5.223934 4.767653 4.752107 4.752107 11.6422385 0.404487 0.012099 4.086571 3.694183 3.682084 3.682084 13.7752822 0.339278 0.009420 3.194200 2.864343 2.854922 2.854922 16.2991337 0.279466 0.007342 2.494316 2.222193 2.214850 2.214850 19.2853954 0.226866 0.005725 1.945882 1.724740 1.719015 1.719015 22.8187875 0.182081 0.004463 1.516653 1.339035 1.334572 1.334572 ============================= 32_7000 BHLYP results # Total energies # With solvated electron(s) -2444.57681356 # No solvated electrons -2444.49887007 # VEBE (eV) 2.12095 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.325746 (Ang) 2.289085 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033363 -0.011910 27.183549 27.138276 27.150186 27.150186 0.0885483 0.042306 -0.014740 32.446998 32.389952 32.404692 32.404692 0.1047717 0.053417 -0.018079 38.193193 38.121697 38.139776 38.139776 0.1239675 0.067089 -0.021943 44.323156 44.234124 44.256067 44.256067 0.1466804 0.083718 -0.026301 50.732805 50.622786 50.649087 50.649087 0.1735546 0.103666 -0.031054 57.333633 57.198913 57.229967 57.229967 0.2053525 0.127221 -0.035996 64.063898 63.900681 63.936677 63.936677 0.2429764 0.154561 -0.040772 70.879843 70.684510 70.725282 70.725282 0.2874935 0.185735 -0.044831 77.720460 77.489894 77.534725 77.534725 0.3401670 0.220685 -0.047386 84.447450 84.179379 84.226765 84.226765 0.4024910 0.259329 -0.047405 90.776237 90.469503 90.516908 90.516908 0.4762337 0.301683 -0.043685 96.230096 95.884728 95.928413 95.928413 0.5634874 0.347952 -0.035087 100.154640 99.771601 99.806688 99.806688 0.6667272 0.398400 -0.020980 101.814910 101.395530 101.416510 101.416510 0.7888823 0.452860 -0.001810 100.567940 100.113270 100.115080 100.115080 0.9334181 0.510021 0.020467 96.074068 95.584514 95.564047 95.564047 1.1044352 0.566970 0.042585 88.482961 87.958576 87.915991 87.915991 1.3067854 0.619252 0.060847 78.499988 77.941583 77.880736 77.880736 1.5462093 0.661867 0.072609 67.240841 66.651583 66.578974 66.578974 1.8294995 0.690992 0.077260 55.897353 55.283621 55.206361 55.206361 2.1646930 0.705482 0.075965 45.400978 44.771461 44.695496 44.695496 2.5612993 0.706938 0.070557 36.271307 35.634926 35.564369 35.564369 3.0305702 0.698290 0.062704 28.664296 28.028710 27.966006 27.966006 3.5858190 0.681783 0.053734 22.505725 21.877676 21.823942 21.823942 4.2427983 0.657654 0.044681 17.611154 16.998181 16.953500 16.953500 5.0201466 0.624542 0.036270 13.763096 13.174824 13.138554 13.138554 5.9399176 0.581243 0.028905 10.753264 10.200926 10.172021 10.172021 7.0282051 0.528281 0.022732 8.402230 7.896681 7.873949 7.873949 8.3158848 0.468253 0.017723 6.564912 6.114383 6.096660 6.096660 9.8394875 0.405055 0.013758 5.127910 4.736613 4.722855 4.722855 11.6422385 0.342712 0.010669 4.003514 3.671471 3.660802 3.660802 13.7752822 0.284471 0.008282 3.123725 2.847536 2.839254 2.839254 16.2991337 0.232411 0.006438 2.435575 2.209603 2.203165 2.203165 19.2853954 0.187477 0.005009 1.897679 1.715212 1.710202 1.710202 22.8187875 0.149739 0.003899 1.477610 1.331769 1.327871 1.327871 ============================= 33_11000 HF results # Total energies # With solvated electron(s) -2508.77795766 # No solvated electrons -2508.71914515 # VEBE (eV) 1.60037 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.182930 (Ang) 2.213510 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.029416 -0.007495 28.013932 27.977021 27.984516 27.984516 0.0885483 0.037455 -0.009159 33.436040 33.389426 33.398585 33.398585 0.1047717 0.047506 -0.011066 39.355180 39.296608 39.307674 39.307674 0.1239675 0.059950 -0.013196 45.670137 45.596991 45.610187 45.610187 0.1466804 0.075179 -0.015500 52.275308 52.184629 52.200129 52.200129 0.1735546 0.093561 -0.017884 59.082285 58.970840 58.988724 58.988724 0.2053525 0.115407 -0.020193 66.031436 65.895836 65.916029 65.916029 0.2429764 0.140949 -0.022198 73.082402 72.919255 72.941453 72.941453 0.2874935 0.170342 -0.023570 80.176496 79.982584 80.006154 80.006154 0.3401670 0.203705 -0.023872 87.172469 86.944892 86.968764 86.968764 0.4024910 0.241225 -0.022565 93.772172 93.508382 93.530947 93.530947 0.4762337 0.283308 -0.019053 99.470262 99.167901 99.186954 99.186954 0.5634874 0.330630 -0.012840 103.568700 103.225230 103.238070 103.238070 0.6667272 0.383910 -0.003760 105.282030 104.894360 104.898120 104.898120 0.7888823 0.443270 0.007640 103.927600 103.491970 103.484330 103.484330 0.9334181 0.507263 0.020059 99.158450 98.671246 98.651187 98.651187 1.1044352 0.572316 0.031619 91.161841 90.621144 90.589525 90.589525 1.3067854 0.632847 0.040549 80.714643 80.122345 80.081796 80.081796 1.5462093 0.682436 0.045896 69.006165 68.369625 68.323729 68.323729 1.8294995 0.715459 0.047765 57.274477 56.606783 56.559018 56.559018 2.1646930 0.728561 0.046874 46.463295 45.781608 45.734734 45.734734 2.5612993 0.721482 0.043973 37.083529 36.406020 36.362047 36.362047 3.0305702 0.696804 0.039653 29.277024 28.619873 28.580220 28.580220 3.5858190 0.658457 0.034473 22.957955 22.333971 22.299498 22.299498 4.2427983 0.610047 0.029009 17.934237 17.353199 17.324190 17.324190 5.0201466 0.554307 0.023762 13.983680 13.453135 13.429373 13.429373 5.9399176 0.493615 0.019069 10.894877 10.420331 10.401262 10.401262 7.0282051 0.430575 0.015079 8.485687 8.070191 8.055112 8.055112 8.3158848 0.368059 0.011810 6.607954 6.251705 6.239895 6.239895 9.8394875 0.308766 0.009199 5.144695 4.845129 4.835929 4.835929 11.6422385 0.254775 0.007150 4.004555 3.756930 3.749780 3.749780 13.7752822 0.207317 0.005557 3.116321 2.914560 2.909004 2.909004 16.2991337 0.166813 0.004321 2.424480 2.261988 2.257668 2.257668 19.2853954 0.133045 0.003361 1.885752 1.756068 1.752707 1.752707 22.8187875 0.105401 0.002614 1.466389 1.363602 1.360988 1.360988 ============================= 33_11000 LDA results # Total energies # With solvated electron(s) -2504.42620947 # No solvated electrons -2504.31673352 # VEBE (eV) 2.97899 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.643132 (Ang) 2.457039 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030371 -0.009474 27.905908 27.866063 27.875537 27.875537 0.0885483 0.038481 -0.011703 33.312864 33.262680 33.274383 33.274383 0.1047717 0.048566 -0.014331 39.216673 39.153776 39.168107 39.168107 0.1239675 0.061006 -0.017378 45.515168 45.436784 45.454162 45.454162 0.1466804 0.076210 -0.020833 52.100127 52.003084 52.023917 52.023917 0.1735546 0.094591 -0.024638 58.878262 58.759033 58.783671 58.783671 0.2053525 0.116547 -0.028661 65.782728 65.637520 65.666181 65.666181 0.2429764 0.142437 -0.032658 72.764718 72.589623 72.622281 72.622281 0.2874935 0.172575 -0.036220 79.758941 79.550146 79.586366 79.586366 0.3401670 0.207235 -0.038729 86.625034 86.379070 86.417799 86.417799 0.4024910 0.246685 -0.039314 93.080801 92.794802 92.834116 92.834116 0.4762337 0.291225 -0.036887 98.658175 98.330063 98.366950 98.366950 0.5634874 0.341140 -0.030320 102.716210 102.344750 102.375070 102.375070 0.6667272 0.396430 -0.018820 104.530240 104.114990 104.133810 104.133810 0.7888823 0.456230 -0.002540 103.451210 102.992440 102.994980 102.994980 0.9334181 0.518253 0.016961 99.107262 98.605970 98.589009 98.589009 1.1044352 0.578558 0.036801 91.596252 91.054495 91.017694 91.017694 1.3067854 0.632253 0.053590 81.576797 80.998134 80.944544 80.944544 1.5462093 0.674912 0.064828 70.148313 69.538229 69.473401 69.473401 1.8294995 0.704181 0.069872 58.523482 57.889173 57.819301 57.819301 2.1646930 0.720428 0.069691 47.678566 47.027829 46.958138 46.958138 2.5612993 0.726124 0.065848 38.181847 37.521571 37.455723 37.455723 3.0305702 0.724322 0.059749 30.227013 29.562440 29.502691 29.502691 3.5858190 0.716678 0.052466 23.761636 23.097424 23.044958 23.044958 4.2427983 0.702170 0.044808 18.609382 17.952020 17.907212 17.907212 5.0201466 0.677799 0.037376 14.551873 13.911450 13.874074 13.874074 5.9399176 0.640824 0.030582 11.375197 10.764955 10.734373 10.734373 7.0282051 0.590788 0.024652 8.892590 8.326455 8.301803 8.301803 8.3158848 0.530090 0.019665 6.951766 6.441341 6.421676 6.421676 9.8394875 0.463157 0.015585 5.433172 4.985600 4.970016 4.970016 11.6422385 0.394992 0.012310 4.244270 3.861588 3.849278 3.849278 13.7752822 0.329905 0.009706 3.313394 2.993194 2.983488 2.983488 16.2991337 0.270844 0.007641 2.584778 2.321575 2.313934 2.313934 19.2853954 0.219327 0.006003 2.014859 1.801534 1.795531 1.795531 22.8187875 0.175726 0.004704 1.569487 1.398466 1.393761 1.393761 ============================= 33_11000 B3LYP results # Total energies # With solvated electron(s) -2522.47191922 # No solvated electrons -2522.38049916 # VEBE (eV) 2.48767 # Umax (Bohr) 4.840156 (Ang) 2.561299 Umax_fit (Bohr) 4.734494 (Ang) 2.505385 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032485 -0.011365 28.015802 27.971952 27.983317 27.983317 0.0885483 0.041178 -0.014073 33.440652 33.385401 33.399474 33.399474 0.1047717 0.051981 -0.017274 39.362744 39.293489 39.310763 39.310763 0.1239675 0.065281 -0.020987 45.679513 45.593245 45.614232 45.614232 0.1466804 0.081479 -0.025187 52.282713 52.176047 52.201234 52.201234 0.1735546 0.100955 -0.029786 59.079630 58.948889 58.978675 58.978675 0.2053525 0.124029 -0.034593 66.004649 65.846027 65.880620 65.880620 0.2429764 0.150932 -0.039274 73.010517 72.820311 72.859585 72.859585 0.2874935 0.181789 -0.043304 80.032787 79.807694 79.850998 79.850998 0.3401670 0.216625 -0.045923 86.929244 86.666696 86.712619 86.712619 0.4024910 0.255424 -0.046127 93.410519 93.108968 93.155095 93.155095 0.4762337 0.298228 -0.042726 98.994198 98.653244 98.695970 98.695970 0.5634874 0.345170 -0.034580 103.019390 102.639640 102.674220 102.674220 0.6667272 0.396350 -0.021020 104.743180 104.325810 104.346830 104.346830 0.7888823 0.451330 -0.002430 103.511600 103.057840 103.060270 103.060270 0.9334181 0.508530 0.019287 98.970667 98.481424 98.462137 98.462137 1.1044352 0.565004 0.040933 91.257408 90.733337 90.692404 90.692404 1.3067854 0.616762 0.058911 81.075314 80.517463 80.458552 80.458552 1.5462093 0.659811 0.070675 69.553807 68.964671 68.893996 68.893996 1.8294995 0.691401 0.075652 57.909672 57.293923 57.218271 57.218271 2.1646930 0.710723 0.074937 47.102063 46.466277 46.391340 46.391340 2.5612993 0.718833 0.070232 37.674532 37.025931 36.955699 36.955699 3.0305702 0.717776 0.063068 29.799765 29.145057 29.081989 29.081989 3.5858190 0.708984 0.054647 23.412131 22.757794 22.703147 22.703147 4.2427983 0.691984 0.045921 18.328833 17.682770 17.636849 17.636849 5.0201466 0.664727 0.037609 14.329339 13.702221 13.664612 13.664612 5.9399176 0.625382 0.030181 11.199928 10.604727 10.574546 10.574546 7.0282051 0.574056 0.023860 8.755108 8.204912 8.181052 8.181052 8.3158848 0.513287 0.018678 6.844182 6.349574 6.330896 6.330896 9.8394875 0.447307 0.014546 5.349105 4.916343 4.901798 4.901798 11.6422385 0.380764 0.011310 4.178625 3.809172 3.797861 3.797861 13.7752822 0.317608 0.008800 3.262149 2.953341 2.944541 2.944541 16.2991337 0.260515 0.006852 2.544789 2.291126 2.284274 2.284274 19.2853954 0.210835 0.005337 1.983673 1.778174 1.772837 1.772837 22.8187875 0.168855 0.004155 1.545188 1.380489 1.376333 1.376333 ============================= 33_11000 BHLYP results # Total energies # With solvated electron(s) -2520.98277806 # No solvated electrons -2520.90087084 # VEBE (eV) 2.22881 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.452694 (Ang) 2.356263 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032901 -0.011482 28.032198 27.987815 27.999297 27.999297 0.0885483 0.041752 -0.014203 33.459911 33.403956 33.418159 33.418159 0.1047717 0.052760 -0.017408 39.385393 39.315225 39.332633 39.332633 0.1239675 0.066317 -0.021105 45.706549 45.619127 45.640232 45.640232 0.1466804 0.082815 -0.025257 52.316004 52.207932 52.233189 52.233189 0.1735546 0.102610 -0.029754 59.122422 58.990058 59.019812 59.019812 0.2053525 0.125983 -0.034382 66.062045 65.901680 65.936062 65.936062 0.2429764 0.153099 -0.038778 73.089623 72.897746 72.936524 72.936524 0.2874935 0.183994 -0.042393 80.142081 79.915694 79.958087 79.958087 0.3401670 0.218592 -0.044461 87.076591 86.813538 86.857999 86.857999 0.4024910 0.256799 -0.043995 93.599435 93.298641 93.342636 93.342636 0.4762337 0.298629 -0.039882 99.218689 98.880178 98.920060 98.920060 0.5634874 0.344310 -0.031120 103.259150 102.883720 102.914840 102.914840 0.6667272 0.394130 -0.017220 104.962470 104.551120 104.568340 104.568340 0.7888823 0.447990 0.001210 103.665600 103.218820 103.217610 103.217610 0.9334181 0.504723 0.022203 99.019846 98.537326 98.515123 98.515123 1.1044352 0.561622 0.042604 91.183925 90.664907 90.622303 90.622303 1.3067854 0.614703 0.059065 80.890952 80.335314 80.276249 80.276249 1.5462093 0.659552 0.069347 69.293502 68.703297 68.633950 68.633950 1.8294995 0.692493 0.073097 57.615814 56.996418 56.923321 56.923321 2.1646930 0.711461 0.071486 46.810155 46.170180 46.098694 46.098694 2.5612993 0.716359 0.066203 37.406593 36.756437 36.690234 36.690234 3.0305702 0.708690 0.058748 29.564953 28.915011 28.856263 28.856263 3.5858190 0.690272 0.050305 23.210754 22.570787 22.520482 22.520482 4.2427983 0.661931 0.041795 18.156668 17.536532 17.494737 17.494737 5.0201466 0.623505 0.033884 14.180948 13.591327 13.557443 13.557443 5.9399176 0.575063 0.026960 11.070656 10.522553 10.495593 10.495593 7.0282051 0.518062 0.021167 8.641842 8.144948 8.123781 8.123781 8.3158848 0.455525 0.016479 6.745190 6.306144 6.289665 6.289665 9.8394875 0.391329 0.012776 5.263433 4.884880 4.872104 4.872104 11.6422385 0.329210 0.009896 4.105526 3.786212 3.776316 3.776316 13.7752822 0.272031 0.007674 3.200751 2.936394 2.928720 2.928720 16.2991337 0.221500 0.005959 2.494004 2.278463 2.272504 2.272504 19.2853954 0.178260 0.004631 1.942243 1.768615 1.763984 1.763984 22.8187875 0.142168 0.003600 1.511784 1.373217 1.369616 1.369616 ============================= 33_13000 HF results # Total energies # With solvated electron(s) -2508.75758016 # No solvated electrons -2508.69912300 # VEBE (eV) 1.59070 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.998223 (Ang) 2.115768 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030444 -0.007779 28.016665 27.978442 27.986221 27.986221 0.0885483 0.038784 -0.009499 33.439602 33.391319 33.400818 33.400818 0.1047717 0.049212 -0.011469 39.359817 39.299136 39.310605 39.310605 0.1239675 0.062121 -0.013670 45.676159 45.600368 45.614038 45.614038 0.1466804 0.077908 -0.016058 52.283097 52.189131 52.205189 52.205189 0.1735546 0.096940 -0.018540 59.092298 58.976818 58.995358 58.995358 0.2053525 0.119517 -0.020971 66.044211 65.903723 65.924694 65.924694 0.2429764 0.145853 -0.023124 73.098552 72.929575 72.952699 72.952699 0.2874935 0.176074 -0.024678 80.196702 79.995950 80.020628 80.020628 0.3401670 0.210280 -0.025190 87.197472 86.962002 86.987192 86.987192 0.4024910 0.248664 -0.024100 93.802778 93.530014 93.554114 93.554114 0.4762337 0.291683 -0.020772 99.507354 99.194899 99.215671 99.215671 0.5634874 0.340110 -0.014650 103.613240 103.258480 103.273130 103.273130 0.6667272 0.394810 -0.005520 105.334980 104.934650 104.940170 104.940170 0.7888823 0.455960 0.006140 103.989300 103.539480 103.533340 103.533340 0.9334181 0.522051 0.019058 99.227082 98.724089 98.705031 98.705031 1.1044352 0.589032 0.031342 91.230937 90.673247 90.641905 90.641905 1.3067854 0.650471 0.041176 80.772515 80.163220 80.122044 80.122044 1.5462093 0.698890 0.047504 69.040348 68.388962 68.341458 68.341458 1.8294995 0.728066 0.050287 57.279020 56.601241 56.550954 56.550954 2.1646930 0.735060 0.050091 46.441867 45.756898 45.706807 45.706807 2.5612993 0.720852 0.047542 37.045787 36.372477 36.324935 36.324935 3.0305702 0.689393 0.043203 29.232836 28.586646 28.543443 28.543443 3.5858190 0.645626 0.037726 22.914132 22.306232 22.268506 22.268506 4.2427983 0.593627 0.031834 17.894234 17.332441 17.300607 17.300607 5.0201466 0.536095 0.026137 13.948640 13.438682 13.412545 13.412545 5.9399176 0.475086 0.021024 10.864757 10.410695 10.389671 10.389671 7.0282051 0.412816 0.016661 8.460022 8.063868 8.047206 8.047206 8.3158848 0.351797 0.013072 6.586246 6.247521 6.234449 6.234449 9.8394875 0.294402 0.010198 5.126541 4.842337 4.832139 4.832139 11.6422385 0.242421 0.007941 3.989609 3.755129 3.747188 3.747188 13.7752822 0.196880 0.006187 3.104211 2.913518 2.907331 2.907331 16.2991337 0.158091 0.004826 2.414774 2.261508 2.256683 2.256683 19.2853954 0.125815 0.003766 1.878004 1.755955 1.752189 1.752189 22.8187875 0.099451 0.002938 1.460201 1.363687 1.360749 1.360749 ============================= 33_13000 LDA results # Total energies # With solvated electron(s) -2504.42459538 # No solvated electrons -2504.31601492 # VEBE (eV) 2.95462 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.385399 (Ang) 2.320652 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030944 -0.009679 27.906805 27.866182 27.875861 27.875861 0.0885483 0.039230 -0.011947 33.314096 33.262919 33.274866 33.274866 0.1047717 0.049540 -0.014620 39.218362 39.154202 39.168822 39.168822 0.1239675 0.062261 -0.017717 45.517473 45.437495 45.455212 45.455212 0.1466804 0.077806 -0.021235 52.103255 52.004214 52.025449 52.025449 0.1735546 0.096589 -0.025118 58.882480 58.760773 58.785891 58.785891 0.2053525 0.119003 -0.029246 65.788395 65.640146 65.669392 65.669392 0.2429764 0.145394 -0.033384 72.772326 72.593548 72.626932 72.626932 0.2874935 0.176063 -0.037138 79.769202 79.556001 79.593139 79.593139 0.3401670 0.211274 -0.039898 86.639007 86.387835 86.427733 86.427733 0.4024910 0.251307 -0.040794 93.100093 92.807992 92.848786 92.848786 0.4762337 0.296509 -0.038720 98.685166 98.349937 98.388657 98.388657 0.5634874 0.347260 -0.032500 102.754210 102.374450 102.406950 102.406950 0.6667272 0.403700 -0.021310 104.583310 104.158300 104.179610 104.179610 0.7888823 0.465150 -0.005180 103.523010 103.052680 103.057860 103.057860 0.9334181 0.529382 0.014458 99.198119 98.683195 98.668737 98.668737 1.1044352 0.592346 0.034821 91.699032 91.141507 91.106686 91.106686 1.3067854 0.648515 0.052562 81.675422 81.079469 81.026907 81.026907 1.5462093 0.692334 0.065079 70.223792 69.596537 69.531458 69.531458 1.8294995 0.720397 0.071527 58.564490 57.915620 57.844093 57.844093 2.1646930 0.732996 0.072664 47.686793 47.026461 46.953797 46.953797 2.5612993 0.733662 0.069871 38.168053 37.504262 37.434391 37.434391 3.0305702 0.726901 0.064432 30.203504 29.541035 29.476603 29.476603 3.5858190 0.715346 0.057380 23.737325 23.079359 23.021979 23.021979 4.2427983 0.698138 0.049572 18.588590 17.940024 17.890452 17.890452 5.0201466 0.671944 0.041709 14.535453 13.905218 13.863509 13.863509 5.9399176 0.633706 0.034314 11.362332 10.762940 10.728626 10.728626 7.0282051 0.582867 0.027726 8.882141 8.327000 8.299274 8.299274 8.3158848 0.521839 0.022108 6.942888 6.443156 6.421048 6.421048 9.8394875 0.455035 0.017483 5.425456 4.987905 4.970421 4.970421 11.6422385 0.387366 0.013775 4.237636 3.864046 3.850270 3.850270 13.7752822 0.323012 0.010843 3.307876 2.995707 2.984864 2.984864 16.2991337 0.264800 0.008531 2.580349 2.324081 2.315550 2.315550 19.2853954 0.214155 0.006706 2.011390 1.803940 1.797235 1.797235 22.8187875 0.171390 0.005261 1.566798 1.400669 1.395408 1.395408 ============================= 33_13000 B3LYP results # Total energies # With solvated electron(s) -2522.45014589 # No solvated electrons -2522.35960269 # VEBE (eV) 2.46381 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.396996 (Ang) 2.326789 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033157 -0.011601 28.018301 27.973543 27.985144 27.985144 0.0885483 0.042058 -0.014356 33.443927 33.387513 33.401869 33.401869 0.1047717 0.053124 -0.017612 39.367032 39.296296 39.313908 39.313908 0.1239675 0.066754 -0.021387 45.685111 45.596970 45.618357 45.618357 0.1466804 0.083351 -0.025662 52.289987 52.180974 52.206636 52.206636 0.1735546 0.103293 -0.030352 59.089019 58.955374 58.985726 58.985726 0.2053525 0.126891 -0.035275 66.016674 65.854508 65.889783 65.889783 0.2429764 0.154361 -0.040106 73.025785 72.831318 72.871424 72.871424 0.2874935 0.185804 -0.044326 80.052002 79.821872 79.866198 79.866198 0.3401670 0.221228 -0.047178 86.953240 86.684834 86.732012 86.732012 0.4024910 0.260626 -0.047645 93.440322 93.132051 93.179696 93.179696 0.4762337 0.304090 -0.044512 99.031122 98.682520 98.727032 98.727032 0.5634874 0.351880 -0.036580 103.065140 102.676680 102.713260 102.713260 0.6667272 0.404250 -0.023130 104.799770 104.372390 104.395520 104.395520 0.7888823 0.460960 -0.004480 103.580700 103.115260 103.119740 103.119740 0.9334181 0.520581 0.017564 99.051535 98.548518 98.530954 98.530954 1.1044352 0.579974 0.039840 91.343599 90.803465 90.763625 90.763625 1.3067854 0.634453 0.058733 81.153479 80.577759 80.519026 80.519026 1.5462093 0.678786 0.071571 69.608741 69.001526 68.929955 68.929955 1.8294995 0.709056 0.077598 57.933168 57.301710 57.224112 57.224112 2.1646930 0.724269 0.077738 47.097064 46.450533 46.372795 46.372795 2.5612993 0.726433 0.073579 37.651196 36.998342 36.924763 36.924763 3.0305702 0.718993 0.066620 29.768772 29.116399 29.049779 29.049779 3.5858190 0.704485 0.058117 23.380717 22.734349 22.676232 22.676232 4.2427983 0.682902 0.049121 18.300249 17.666468 17.617347 17.617347 5.0201466 0.652209 0.040441 14.304126 13.692358 13.651917 13.651917 5.9399176 0.610490 0.032602 11.177489 10.599601 10.566999 10.566999 7.0282051 0.557840 0.025868 8.734769 8.202797 8.176929 8.176929 8.3158848 0.496777 0.020301 6.825612 6.349136 6.328835 6.328835 9.8394875 0.431401 0.015837 5.332332 4.916768 4.900931 4.900931 11.6422385 0.366111 0.012335 4.163859 3.810084 3.797748 3.797748 13.7752822 0.304572 0.009619 3.249549 2.954596 2.944977 2.944977 16.2991337 0.249227 0.007512 2.534327 2.292612 2.285100 2.285100 19.2853954 0.201268 0.005872 1.975149 1.779753 1.773881 1.773881 22.8187875 0.160888 0.004588 1.538320 1.382019 1.377432 1.377432 ============================= 33_13000 BHLYP results # Total energies # With solvated electron(s) -2520.96649160 # No solvated electrons -2520.88508907 # VEBE (eV) 2.21508 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.271117 (Ang) 2.260177 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033610 -0.011707 28.034406 27.989089 28.000796 28.000796 0.0885483 0.042680 -0.014472 33.462812 33.405660 33.420132 33.420132 0.1047717 0.053966 -0.017727 39.389204 39.317511 39.335238 39.335238 0.1239675 0.067869 -0.021479 45.711543 45.622195 45.643674 45.643674 0.1466804 0.084782 -0.025699 52.322521 52.212040 52.237739 52.237739 0.1735546 0.105061 -0.030281 59.130880 58.995538 59.025819 59.025819 0.2053525 0.128973 -0.035015 66.072941 65.908953 65.943968 65.943968 0.2429764 0.156662 -0.039549 73.103545 72.907334 72.946883 72.946883 0.2874935 0.188141 -0.043340 80.159720 79.928239 79.971579 79.971579 0.3401670 0.223315 -0.045620 87.098765 86.829830 86.875450 86.875450 0.4024910 0.262098 -0.045390 93.627140 93.319652 93.365042 93.365042 0.4762337 0.304565 -0.041501 99.253169 98.907103 98.948604 98.948604 0.5634874 0.351070 -0.032890 103.301960 102.918000 102.950890 102.950890 0.6667272 0.402070 -0.019040 105.015390 104.594280 104.613320 104.613320 0.7888823 0.457680 -0.000460 103.729980 103.271840 103.272300 103.272300 0.9334181 0.516771 0.020912 99.094661 98.598802 98.577890 98.577890 1.1044352 0.576414 0.041948 91.262840 90.728374 90.686426 90.686426 1.3067854 0.631855 0.059258 80.961322 80.388725 80.329467 80.329467 1.5462093 0.677476 0.070487 69.341178 68.734189 68.663702 68.663702 1.8294995 0.708568 0.075125 57.633357 56.999914 56.924789 56.924789 2.1646930 0.722999 0.074203 46.800566 46.151770 46.077567 46.077567 2.5612993 0.721645 0.069310 37.379540 36.727205 36.657895 36.657895 3.0305702 0.707382 0.061932 29.530514 28.885064 28.823132 28.823132 3.5858190 0.683161 0.053319 23.175809 22.545967 22.492648 22.492648 4.2427983 0.650389 0.044501 18.124496 17.518608 17.474107 17.474107 5.0201466 0.608984 0.036232 14.152385 13.579633 13.543401 13.543401 5.9399176 0.558874 0.028944 11.045444 10.515514 10.486570 10.486570 7.0282051 0.501345 0.022804 8.619513 8.140971 8.118168 8.118168 8.3158848 0.439238 0.017802 6.725438 6.304002 6.286200 6.286200 9.8394875 0.376188 0.013832 5.246169 4.883812 4.869980 4.869980 11.6422385 0.315648 0.010739 4.090758 3.785849 3.775110 3.775110 13.7752822 0.260220 0.008351 3.188431 2.936562 2.928211 2.928211 16.2991337 0.211427 0.006507 2.483939 2.279019 2.272512 2.272512 19.2853954 0.169810 0.005075 1.934131 1.769396 1.764321 1.764321 22.8187875 0.135178 0.003959 1.505289 1.374070 1.370111 1.370111 ============================= 33_2000 HF results # Total energies # With solvated electron(s) -2508.78389462 # No solvated electrons -2508.72130408 # VEBE (eV) 1.70318 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.072627 (Ang) 2.155141 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030540 -0.007935 28.015683 27.977208 27.985143 27.985143 0.0885483 0.038893 -0.009698 33.438334 33.389743 33.399441 33.399441 0.1047717 0.049336 -0.011718 39.358168 39.297114 39.308832 39.308832 0.1239675 0.062261 -0.013973 45.673992 45.597758 45.611731 45.611731 0.1466804 0.078062 -0.016411 52.280217 52.185744 52.202155 52.202155 0.1735546 0.097106 -0.018929 59.088436 58.972401 58.991330 58.991330 0.2053525 0.119691 -0.021365 66.039006 65.897950 65.919315 65.919315 0.2429764 0.146022 -0.023468 73.091537 72.922047 72.945515 72.945515 0.2874935 0.176207 -0.024892 80.187308 79.986209 80.011101 80.011101 0.3401670 0.210307 -0.025174 87.185057 86.949576 86.974750 86.974750 0.4024910 0.248452 -0.023748 93.786681 93.514481 93.538229 93.538229 0.4762337 0.290996 -0.020002 99.486952 99.175954 99.195956 99.195956 0.5634874 0.338600 -0.013430 103.587980 103.235950 103.249380 103.249380 0.6667272 0.392000 -0.003900 105.304340 104.908440 104.912340 104.912340 0.7888823 0.451330 0.008030 103.952920 103.509620 103.501590 103.501590 0.9334181 0.515183 0.020958 99.185579 98.691354 98.670396 98.670396 1.1044352 0.579870 0.032974 91.187553 90.640657 90.607683 90.607683 1.3067854 0.639592 0.042246 80.734035 80.136689 80.094443 80.094443 1.5462093 0.687627 0.047793 69.014830 68.374996 68.327203 68.327203 1.8294995 0.718171 0.049729 57.271143 56.602701 56.552972 56.552972 2.1646930 0.727984 0.048806 46.450251 45.771073 45.722267 45.722267 2.5612993 0.717164 0.045792 37.064598 36.393226 36.347434 36.347434 3.0305702 0.688709 0.041291 29.255404 28.607986 28.566695 28.566695 3.5858190 0.646960 0.035893 22.935527 22.324460 22.288567 22.288567 4.2427983 0.595881 0.030213 17.911957 17.346289 17.316076 17.316076 5.0201466 0.538418 0.024770 13.962096 13.448448 13.423678 13.423678 5.9399176 0.476996 0.019902 10.874402 10.417308 10.397406 10.397406 7.0282051 0.414168 0.015759 8.466706 8.068297 8.052538 8.052538 8.3158848 0.352648 0.012358 6.590815 6.250525 6.238166 6.238166 9.8394875 0.294853 0.009637 5.129598 4.844381 4.834744 4.834744 11.6422385 0.242522 0.007496 3.991454 3.756428 3.748932 3.748932 13.7752822 0.196637 0.005829 3.104976 2.914167 2.908339 2.908339 16.2991337 0.157526 0.004532 2.414605 2.261611 2.257079 2.257079 19.2853954 0.124997 0.003525 1.877138 1.755665 1.752141 1.752141 22.8187875 0.098485 0.002740 1.458918 1.363173 1.360433 1.360433 ============================= 33_2000 LDA results # Total energies # With solvated electron(s) -2504.43978882 # No solvated electrons -2504.32737728 # VEBE (eV) 3.05887 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.420324 (Ang) 2.339134 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.030474 -0.009449 27.906324 27.866401 27.875850 27.875850 0.0885483 0.038650 -0.011663 33.313504 33.263191 33.274854 33.274854 0.1047717 0.048827 -0.014271 39.217620 39.154522 39.168793 39.168793 0.1239675 0.061391 -0.017289 45.516518 45.437838 45.455127 45.455127 0.1466804 0.076750 -0.020711 52.101981 52.004520 52.025231 52.025231 0.1735546 0.095312 -0.024481 58.880713 58.760920 58.785401 58.785401 0.2053525 0.117464 -0.028474 65.785858 65.639920 65.668394 65.668394 0.2429764 0.143550 -0.032452 72.768601 72.592599 72.625051 72.625051 0.2874935 0.173859 -0.036025 79.763677 79.553793 79.589818 79.589818 0.3401670 0.208652 -0.038586 86.630833 86.383595 86.422181 86.422181 0.4024910 0.248209 -0.039282 93.088136 92.800645 92.839927 92.839927 0.4762337 0.292886 -0.037029 98.667964 98.338049 98.375078 98.375078 0.5634874 0.343090 -0.030690 102.729940 102.356160 102.386850 102.386850 0.6667272 0.399000 -0.019450 104.549830 104.131380 104.150830 104.150830 0.7888823 0.459990 -0.003410 103.478350 103.014950 103.018360 103.018360 0.9334181 0.523883 0.015961 99.142044 98.634122 98.618161 98.618161 1.1044352 0.586699 0.035866 91.635714 91.084881 91.049015 91.049015 1.3067854 0.643105 0.052936 81.614784 81.024615 80.971679 80.971679 1.5462093 0.687848 0.064623 70.178103 69.554878 69.490255 69.490255 1.8294995 0.717610 0.070201 58.541455 57.894046 57.823845 57.823845 2.1646930 0.732191 0.070581 47.685325 47.023715 46.953134 46.953134 2.5612993 0.734258 0.067279 38.180303 37.513324 37.446045 37.446045 3.0305702 0.727682 0.061657 30.220132 29.554107 29.492450 29.492450 3.5858190 0.715075 0.054733 23.751503 23.091161 23.036428 23.036428 4.2427983 0.696081 0.047264 18.597197 17.948380 17.901116 17.901116 5.0201466 0.668000 0.039828 14.538249 13.910077 13.870249 13.870249 5.9399176 0.628233 0.032856 11.360539 10.765162 10.732306 10.732306 7.0282051 0.576437 0.026640 8.877381 8.327584 8.300944 8.300944 8.3158848 0.515048 0.021326 6.936613 6.442891 6.421565 6.421565 9.8394875 0.448362 0.016930 5.418666 4.987234 4.970303 4.970303 11.6422385 0.381117 0.013376 4.230824 3.863083 3.849707 3.849707 13.7752822 0.317334 0.010539 3.301216 2.994420 2.983882 2.983882 16.2991337 0.259744 0.008286 2.573940 2.322482 2.314196 2.314196 19.2853954 0.209729 0.006501 2.005371 1.802142 1.795642 1.795642 22.8187875 0.167581 0.005089 1.561326 1.398834 1.393745 1.393745 ============================= 33_2000 B3LYP results # Total energies # With solvated electron(s) -2522.47753241 # No solvated electrons -2522.38308100 # VEBE (eV) 2.57015 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.435643 (Ang) 2.347240 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033017 -0.011521 28.017075 27.972537 27.984058 27.984058 0.0885483 0.041891 -0.014259 33.442378 33.386228 33.400487 33.400487 0.1047717 0.052927 -0.017491 39.365061 39.294643 39.312134 39.312134 0.1239675 0.066525 -0.021236 45.682584 45.594823 45.616059 45.616059 0.1466804 0.083085 -0.025470 52.286712 52.178157 52.203627 52.203627 0.1735546 0.102985 -0.030101 59.084729 58.951643 58.981744 58.981744 0.2053525 0.126531 -0.034940 66.011003 65.849532 65.884472 65.884472 0.2429764 0.153930 -0.039651 73.018252 72.824671 72.864322 72.864322 0.2874935 0.185271 -0.043709 80.042005 79.813025 79.856734 79.856734 0.3401670 0.220544 -0.046355 86.940071 86.673172 86.719527 86.719527 0.4024910 0.259712 -0.046581 93.423199 93.116906 93.163487 93.163487 0.4762337 0.302837 -0.043195 99.009229 98.663197 98.706392 98.706392 0.5634874 0.350150 -0.035040 103.037630 102.652440 102.687480 102.687480 0.6667272 0.401860 -0.021460 104.765720 104.342400 104.363860 104.363860 0.7888823 0.457730 -0.002820 103.539310 103.078760 103.081580 103.081580 0.9334181 0.516355 0.019039 99.003170 98.505854 98.486815 98.486815 1.1044352 0.574720 0.040911 91.291912 90.758103 90.717192 90.717192 1.3067854 0.628453 0.059198 81.106576 80.537321 80.478123 80.478123 1.5462093 0.672800 0.071300 69.576378 68.974878 68.903578 68.903578 1.8294995 0.704106 0.076588 57.920949 57.293431 57.216843 57.216843 2.1646930 0.720996 0.076132 47.103049 46.458185 46.382053 46.382053 2.5612993 0.724631 0.071622 37.667938 37.014929 36.943307 36.943307 3.0305702 0.717750 0.064579 29.787981 29.134810 29.070231 29.070231 3.5858190 0.702735 0.056209 23.396601 22.750075 22.693866 22.693866 4.2427983 0.679935 0.047466 18.310349 17.677880 17.630414 17.630414 5.0201466 0.647853 0.039071 14.308479 13.699697 13.660626 13.660626 5.9399176 0.605001 0.031503 11.177364 10.603866 10.572363 10.572363 7.0282051 0.551689 0.025005 8.731742 8.205058 8.180053 8.180053 8.3158848 0.490462 0.019637 6.821059 6.350235 6.330597 6.330597 9.8394875 0.425302 0.015330 5.327163 4.917191 4.901861 4.901861 11.6422385 0.360433 0.011940 4.158486 3.809993 3.798054 3.798054 13.7752822 0.299384 0.009297 3.244090 2.954003 2.944706 2.944706 16.2991337 0.244539 0.007241 2.528862 2.291564 2.284324 2.284324 19.2853954 0.197081 0.005639 1.969835 1.778393 1.772754 1.772754 22.8187875 0.157210 0.004389 1.533352 1.380532 1.376142 1.376142 ============================= 33_2000 BHLYP results # Total energies # With solvated electron(s) -2520.99060804 # No solvated electrons -2520.90515790 # VEBE (eV) 2.32522 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.321323 (Ang) 2.286745 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033563 -0.011697 28.033453 27.988193 27.999890 27.999890 0.0885483 0.042623 -0.014463 33.461601 33.404515 33.418978 33.418978 0.1047717 0.053898 -0.017717 39.387651 39.316036 39.333753 39.333753 0.1239675 0.067789 -0.021467 45.709527 45.620271 45.641738 45.641738 0.1466804 0.084691 -0.025674 52.319867 52.209502 52.235176 52.235176 0.1735546 0.104957 -0.030227 59.127335 58.992151 59.022378 59.022378 0.2053525 0.128853 -0.034907 66.068157 65.904397 65.939304 65.939304 0.2429764 0.156519 -0.039347 73.097057 72.901191 72.940538 72.940538 0.2874935 0.187952 -0.042992 80.150940 79.919996 79.962988 79.962988 0.3401670 0.223036 -0.045068 87.086999 86.818895 86.863963 86.863963 0.4024910 0.261644 -0.044582 93.611623 93.305397 93.349979 93.349979 0.4762337 0.303793 -0.040412 99.233112 98.888907 98.929319 98.929319 0.5634874 0.349760 -0.031540 103.276550 102.895250 102.926790 102.926790 0.6667272 0.399950 -0.017500 104.983790 104.566340 104.583840 104.583840 0.7888823 0.454420 0.001110 103.691480 103.238170 103.237060 103.237060 0.9334181 0.512089 0.022325 99.049667 98.559903 98.537578 98.537578 1.1044352 0.570218 0.042983 91.214796 90.687561 90.644578 90.644578 1.3067854 0.624481 0.059714 80.917798 80.353031 80.293317 80.293317 1.5462093 0.669834 0.070235 69.311265 68.711666 68.641431 68.641431 1.8294995 0.701900 0.074168 57.622322 56.994590 56.920422 56.920422 2.1646930 0.718215 0.072685 46.806730 46.161200 46.088515 46.088515 2.5612993 0.718809 0.067471 37.396129 36.744791 36.677320 36.677320 3.0305702 0.705772 0.060024 29.549907 28.904159 28.844135 28.844135 3.5858190 0.681741 0.051537 23.192577 22.562373 22.510836 22.510836 4.2427983 0.648322 0.042951 18.136189 17.530818 17.487867 17.487867 5.0201466 0.605891 0.034936 14.158834 13.587879 13.552943 13.552943 5.9399176 0.554813 0.027887 11.047656 10.520730 10.492843 10.492843 7.0282051 0.496650 0.021959 8.618848 8.144157 8.122198 8.122198 8.3158848 0.434321 0.017137 6.723123 6.305939 6.288802 6.288802 9.8394875 0.371383 0.013312 5.243035 4.884964 4.871652 4.871652 11.6422385 0.311133 0.010327 4.087196 3.786391 3.776064 3.776064 13.7752822 0.256049 0.008015 3.184568 2.936535 2.928519 2.928519 16.2991337 0.207607 0.006226 2.479872 2.278491 2.272265 2.272265 19.2853954 0.166350 0.004839 1.930025 1.768514 1.763676 1.763676 22.8187875 0.132098 0.003761 1.501350 1.373013 1.369252 1.369252 ============================= 33_5000 HF results # Total energies # With solvated electron(s) -2508.77158412 # No solvated electrons -2508.71495843 # VEBE (eV) 1.54086 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 3.882390 (Ang) 2.054471 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.032337 -0.008729 28.018472 27.977406 27.986135 27.986135 0.0885483 0.041139 -0.010690 33.441797 33.389968 33.400658 33.400658 0.1047717 0.052125 -0.012949 39.362464 39.297390 39.310339 39.310339 0.1239675 0.065699 -0.015493 45.679330 45.598138 45.613631 45.613631 0.1466804 0.082268 -0.018274 52.286873 52.186331 52.204605 52.204605 0.1735546 0.102203 -0.021196 59.096769 58.973370 58.994566 58.994566 0.2053525 0.125805 -0.024092 66.049473 65.899576 65.923668 65.923668 0.2429764 0.153271 -0.026705 73.104688 72.924712 72.951417 72.951417 0.2874935 0.184697 -0.028658 80.203749 79.990394 80.019052 80.019052 0.3401670 0.220122 -0.029439 87.205362 86.955801 86.985240 86.985240 0.4024910 0.259651 -0.028384 93.811240 93.523205 93.551589 93.551589 0.4762337 0.303602 -0.024748 99.515789 99.187439 99.212187 99.212187 0.5634874 0.352570 -0.017860 103.620600 103.250170 103.268030 103.268030 0.6667272 0.407120 -0.007450 105.339650 104.925080 104.932530 104.932530 0.7888823 0.467120 0.005970 103.989280 103.528130 103.522160 103.522160 0.9334181 0.530651 0.020919 99.220486 98.710754 98.689835 98.689835 1.1044352 0.593425 0.035128 91.217282 90.658985 90.623857 90.623857 1.3067854 0.649149 0.046338 80.753845 80.151034 80.104696 80.104696 1.5462093 0.691193 0.053209 69.020751 68.382767 68.329558 68.329558 1.8294995 0.714837 0.055748 57.262272 56.603183 56.547435 56.547435 2.1646930 0.718598 0.054828 46.429455 45.765685 45.710857 45.710857 2.5612993 0.703945 0.051405 37.037059 36.384519 36.333114 36.333114 3.0305702 0.674170 0.046244 29.226388 28.598462 28.552218 28.552218 3.5858190 0.633070 0.040067 22.908849 22.315846 22.275779 22.275779 4.2427983 0.583841 0.033600 17.889570 17.339329 17.305729 17.305729 5.0201466 0.528780 0.027448 13.944484 13.443152 13.415704 13.415704 5.9399176 0.469835 0.021985 10.861211 10.413361 10.391376 10.391376 7.0282051 0.409216 0.017369 8.457219 8.065372 8.048003 8.048003 8.3158848 0.349454 0.013600 6.584223 6.248368 6.234768 6.234768 9.8394875 0.292973 0.010594 5.125182 4.842804 4.832210 4.832210 11.6422385 0.241600 0.008235 3.988653 3.755288 3.747053 3.747053 13.7752822 0.196379 0.006398 3.103345 2.913364 2.906966 2.906966 16.2991337 0.157662 0.004971 2.413765 2.261074 2.256102 2.256102 19.2853954 0.125302 0.003862 1.876775 1.755335 1.751473 1.751473 22.8187875 0.098808 0.002999 1.458806 1.362997 1.359998 1.359998 ============================= 33_5000 LDA results # Total energies # With solvated electron(s) -2504.43741260 # No solvated electrons -2504.32826667 # VEBE (eV) 2.97001 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.414455 (Ang) 2.336028 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.031542 -0.010132 27.907690 27.866016 27.876148 27.876148 0.0885483 0.039930 -0.012520 33.315121 33.262671 33.275191 33.275191 0.1047717 0.050348 -0.015341 39.219533 39.153844 39.169185 39.169185 0.1239675 0.063183 -0.018619 45.518797 45.436995 45.455614 45.455614 0.1466804 0.078852 -0.022349 52.104745 52.003544 52.025893 52.025893 0.1735546 0.097775 -0.026481 58.884164 58.759908 58.786389 58.786389 0.2053525 0.120359 -0.030887 65.790314 65.639068 65.669955 65.669955 0.2429764 0.146966 -0.035320 72.774526 72.592240 72.627560 72.627560 0.2874935 0.177910 -0.039359 79.771691 79.554422 79.593781 79.593781 0.3401670 0.213453 -0.042349 86.641672 86.385870 86.428219 86.428219 0.4024910 0.253832 -0.043354 93.102541 92.805355 92.848709 92.848709 0.4762337 0.299290 -0.041175 98.686502 98.346037 98.387212 98.387212 0.5634874 0.350020 -0.034530 102.752790 102.368240 102.402770 102.402770 0.6667272 0.405870 -0.022500 104.576580 104.148210 104.170710 104.170710 0.7888823 0.465800 -0.005120 103.507740 103.036820 103.041940 103.041940 0.9334181 0.527299 0.016031 99.171477 98.660209 98.644178 98.644178 1.1044352 0.586146 0.037861 91.660593 91.112308 91.074447 91.074447 1.3067854 0.637086 0.056601 81.629076 81.048591 80.991990 80.991990 1.5462093 0.675460 0.069395 70.176902 69.570837 69.501442 69.501442 1.8294995 0.699365 0.075460 58.523952 57.900047 57.824587 57.824587 2.1646930 0.710581 0.075843 47.655625 47.020887 46.945044 46.945044 2.5612993 0.713122 0.072210 38.145530 37.504618 37.432408 37.432408 3.0305702 0.710675 0.065989 30.187488 29.542802 29.476813 29.476813 3.5858190 0.704553 0.058282 23.726113 23.079842 23.021560 23.021560 4.2427983 0.692935 0.049986 18.581431 17.938482 17.888496 17.888496 5.0201466 0.671989 0.041814 14.532194 13.902019 13.860205 13.860205 5.9399176 0.638311 0.034273 11.362857 10.758819 10.724546 10.724546 7.0282051 0.590999 0.027652 8.886013 8.322665 8.295013 8.295013 8.3158848 0.532246 0.022060 6.949293 6.439107 6.417047 6.417047 9.8394875 0.466457 0.017472 5.433318 4.984332 4.966861 4.966861 11.6422385 0.398738 0.013779 4.245822 3.860863 3.847084 3.847084 13.7752822 0.333556 0.010840 3.315447 2.992730 2.981891 2.981891 16.2991337 0.274046 0.008508 2.586743 2.321206 2.312698 2.312698 19.2853954 0.221914 0.006662 2.016439 1.801186 1.794525 1.794525 22.8187875 0.177689 0.005204 1.570607 1.398122 1.392918 1.392918 ============================= 33_5000 B3LYP results # Total energies # With solvated electron(s) -2522.46890116 # No solvated electrons -2522.37795054 # VEBE (eV) 2.47489 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.425928 (Ang) 2.342099 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.033881 -0.012022 28.018745 27.972842 27.984864 27.984864 0.0885483 0.042917 -0.014887 33.444369 33.386565 33.401452 33.401452 0.1047717 0.054132 -0.018276 39.367434 39.295026 39.313302 39.313302 0.1239675 0.067926 -0.022212 45.685431 45.595293 45.617505 45.617505 0.1466804 0.084708 -0.026677 52.290182 52.178797 52.205474 52.205474 0.1735546 0.104862 -0.031588 59.089056 58.952606 58.984194 58.984194 0.2053525 0.128717 -0.036756 66.016539 65.851066 65.887822 65.887822 0.2429764 0.156502 -0.041844 73.025485 72.827139 72.868983 72.868983 0.2874935 0.188332 -0.046311 80.051551 79.816908 79.863219 79.863219 0.3401670 0.224211 -0.049362 86.952608 86.679035 86.728397 86.728397 0.4024910 0.264088 -0.049919 93.439330 93.125323 93.175242 93.175242 0.4762337 0.307945 -0.046684 99.029277 98.674648 98.721332 98.721332 0.5634874 0.355830 -0.038370 103.061430 102.667230 102.705600 102.705600 0.6667272 0.407710 -0.024160 104.792520 104.360650 104.384810 104.384810 0.7888823 0.462910 -0.004370 103.567590 103.100310 103.104680 103.104680 0.9334181 0.519635 0.019057 99.030343 98.529765 98.510708 98.510708 1.1044352 0.574533 0.042673 91.313756 90.781896 90.739223 90.739223 1.3067854 0.623180 0.062489 81.117694 80.557003 80.494514 80.494514 1.5462093 0.661328 0.075596 69.572505 68.986773 68.911177 68.911177 1.8294995 0.686735 0.081297 57.901706 57.296268 57.214971 57.214971 2.1646930 0.700081 0.080788 47.072704 46.453411 46.372623 46.372623 2.5612993 0.704026 0.075923 37.633571 37.005468 36.929545 36.929545 3.0305702 0.701330 0.068337 29.756667 29.123674 29.055337 29.055337 3.5858190 0.693200 0.059319 23.373371 22.739490 22.680171 22.680171 4.2427983 0.678483 0.049920 18.297530 17.668967 17.619047 17.619047 5.0201466 0.654359 0.040946 14.306083 13.692670 13.651724 13.651724 5.9399176 0.618315 0.032914 11.183887 10.598486 10.565572 10.565572 7.0282051 0.569957 0.026067 8.744882 8.200992 8.174925 8.174925 8.3158848 0.511545 0.020441 6.838289 6.347185 6.326744 6.326744 9.8394875 0.447217 0.015942 5.346191 4.914916 4.898974 4.898974 11.6422385 0.381638 0.012407 4.177537 3.808305 3.795898 3.795898 13.7752822 0.318850 0.009654 3.261960 2.952764 2.943111 2.943111 16.2991337 0.261682 0.007511 2.544844 2.290673 2.283162 2.283162 19.2853954 0.211683 0.005842 1.983607 1.777766 1.771924 1.771924 22.8187875 0.169320 0.004541 1.544880 1.380101 1.375560 1.375560 ============================= 33_5000 BHLYP results # Total energies # With solvated electron(s) -2520.98184311 # No solvated electrons -2520.90070231 # VEBE (eV) 2.20795 # Umax (Bohr) 4.090679 (Ang) 2.164693 Umax_fit (Bohr) 4.227915 (Ang) 2.237316 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.034802 -0.012298 28.035516 27.988416 28.000714 28.000714 0.0885483 0.044139 -0.015213 33.464110 33.404758 33.419971 33.419971 0.1047717 0.055740 -0.018648 39.390702 39.316314 39.334962 39.334962 0.1239675 0.070009 -0.022618 45.713255 45.620628 45.643246 45.643246 0.1466804 0.087352 -0.027090 52.324469 52.210027 52.237117 52.237117 0.1735546 0.108132 -0.031956 59.133095 58.993007 59.024963 59.024963 0.2053525 0.132627 -0.037001 66.075471 65.905843 65.942844 65.942844 0.2429764 0.160993 -0.041854 73.106450 72.903603 72.945457 72.945457 0.2874935 0.193239 -0.045942 80.163041 79.923860 79.969802 79.969802 0.3401670 0.229259 -0.048447 87.102474 86.824768 86.873215 86.873215 0.4024910 0.268912 -0.048299 93.631028 93.313817 93.362116 93.362116 0.4762337 0.312163 -0.044261 99.256698 98.900274 98.944535 98.944535 0.5634874 0.359170 -0.035170 103.304080 102.909740 102.944910 102.944910 0.6667272 0.410130 -0.020410 105.014430 104.583890 104.604300 104.604300 0.7888823 0.464720 -0.000510 103.723700 103.258470 103.258980 103.258980 0.9334181 0.521431 0.022447 99.080963 98.581979 98.559532 98.559532 1.1044352 0.577056 0.045030 91.241188 90.709162 90.664132 90.664132 1.3067854 0.626989 0.063451 80.934160 80.370622 80.307171 80.307171 1.5462093 0.666475 0.075094 69.313404 68.722023 68.646929 68.646929 1.8294995 0.692382 0.079492 57.609552 56.996662 56.917170 56.917170 2.1646930 0.704198 0.077945 46.782658 46.156405 46.078460 46.078460 2.5612993 0.703454 0.072332 37.367009 36.735887 36.663555 36.663555 3.0305702 0.692400 0.064292 29.522046 28.893938 28.829646 28.829646 3.5858190 0.672735 0.055120 23.170456 22.552841 22.497721 22.497721 4.2427983 0.644797 0.045846 18.121879 17.522928 17.477082 17.477082 5.0201466 0.607866 0.037214 14.152403 13.581751 13.544537 13.544537 5.9399176 0.561502 0.029653 11.047945 10.516096 10.486443 10.486443 7.0282051 0.506762 0.023321 8.624130 8.140689 8.117368 8.117368 8.3158848 0.446398 0.018188 6.731572 6.303363 6.285175 6.285175 9.8394875 0.384119 0.014124 5.253059 4.883063 4.868940 4.868940 11.6422385 0.323554 0.010953 4.097600 3.785000 3.774047 3.774047 13.7752822 0.267510 0.008498 3.194547 2.935534 2.927036 2.927036 16.2991337 0.217732 0.006597 2.488929 2.277794 2.271197 2.271197 19.2853954 0.174977 0.005123 1.937904 1.768050 1.762927 1.762927 22.8187875 0.139236 0.003976 1.507979 1.372719 1.368743 1.368743 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 3 Representative geometry of the Kevan structure at R=2.0 Angstrom -1 2 H 0 0.000000 0.000000 2.000000 H 0 2.000000 0.000000 0.000000 H 0 0.000000 2.000000 0.000000 H 0 0.000000 0.000000 -2.000000 H 0 -2.000000 0.000000 0.000000 H 0 0.000000 -2.000000 0.000000 O 0 2.977529 0.000000 0.000000 H 0 3.185254 0.557795 0.756910 O 0 0.000000 0.000000 2.977529 H 0 -0.535134 0.773596 3.185254 O 0 0.000000 2.977529 0.000000 H 0 -0.463667 3.185254 -0.818639 O 0 -2.977529 0.000000 0.000000 SCF total energy, Umax, and at various u, for anions and neutral species (H2O)_6^- Kevan structure, labeled by bond length R (Angstrom) ============================= 1.6 HF results # Total energies # With solvated electron(s) -456.07969059 # No solvated electrons -456.07030259 # VEBE (eV) 0.25546 # Umax (Bohr) 3.758859 (Ang) 1.989102 Umax_fit (Bohr) 3.623649 (Ang) 1.917552 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.381695 -0.034467 18.800470 18.384308 18.418775 18.418775 0.5748333 0.406501 -0.028354 19.100123 18.665268 18.693622 18.693622 0.6244289 0.431667 -0.021191 19.290756 18.837898 18.859089 18.859089 0.6783034 0.457002 -0.013088 19.357600 18.887510 18.900598 18.900598 0.7368261 0.482229 -0.004209 19.288728 18.802290 18.806499 18.806499 0.8003980 0.506986 0.005233 19.076218 18.574465 18.569232 18.569232 0.8694547 0.530816 0.014987 18.717112 18.201283 18.186296 18.186296 0.9444696 0.553207 0.024781 18.214078 17.685652 17.660871 17.660871 1.0259566 0.573626 0.034327 17.575635 17.036336 17.002009 17.002009 1.1144741 0.591600 0.043346 16.815901 16.267647 16.224301 16.224301 1.2106288 0.606771 0.051567 15.953829 15.398625 15.347058 15.347058 1.3150795 0.618955 0.058736 15.012017 14.451798 14.393062 14.393062 1.4285420 0.628167 0.064631 14.015210 13.451674 13.387043 13.387043 1.5517938 0.634602 0.069070 12.988655 12.423123 12.354053 12.354053 1.6856795 0.638599 0.071925 11.956512 11.389838 11.317913 11.317913 1.8311167 0.640592 0.073156 10.940486 10.373050 10.299894 10.299894 1.9891018 0.641041 0.072813 9.958810 9.390582 9.317769 9.317769 2.1607176 0.640369 0.071044 9.025667 8.456341 8.385297 8.385297 2.3471402 0.638889 0.068075 8.151040 7.580227 7.512152 7.512152 2.5496469 0.636753 0.064186 7.340957 6.768390 6.704204 6.704204 2.7696254 0.633936 0.059669 6.598003 6.023736 5.964067 5.964067 3.0085833 0.630252 0.054802 5.922001 5.346551 5.291749 5.291749 3.2681580 0.625405 0.049823 5.310723 4.735141 4.685318 4.685318 3.5501283 0.619049 0.044919 4.760553 4.186424 4.141504 4.141504 3.8564264 0.610848 0.040225 4.267036 3.696413 3.656188 3.656188 4.1891513 0.600516 0.035827 3.825301 3.260612 3.224785 3.224785 4.5505832 0.587840 0.031772 3.430370 2.874302 2.842530 2.842530 4.9431986 0.572690 0.028080 3.077365 2.532756 2.504675 2.504675 5.3696881 0.555024 0.024751 2.761653 2.231380 2.206630 2.206630 5.8329741 0.534892 0.021770 2.478942 1.965821 1.944050 1.944050 6.3362320 0.512444 0.019119 2.225351 1.732026 1.712906 1.712906 6.8829095 0.487936 0.016774 1.997447 1.526285 1.509511 1.509511 7.4767540 0.461721 0.014708 1.792261 1.345248 1.330540 1.330540 8.1218335 0.434239 0.012894 1.607269 1.185924 1.173030 1.173030 8.8225697 0.405983 0.011306 1.440345 1.045668 1.034362 1.034362 ============================= 1.6 MP2 results # Total energies # With solvated electron(s) -457.27414213 # No solvated electrons -457.24160326 # VEBE (eV) 0.88543 # Umax (Bohr) 4.818136 (Ang) 2.549647 Umax_fit (Bohr) 4.758766 (Ang) 2.518229 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.340973 -0.038257 18.542011 18.162781 18.201038 18.201038 0.5748333 0.367779 -0.034878 18.836713 18.434056 18.468934 18.468934 0.6244289 0.395595 -0.030417 19.026991 18.600979 18.631396 18.631396 0.6783034 0.424203 -0.024854 19.098735 18.649678 18.674532 18.674532 0.7368261 0.453293 -0.018218 19.040455 18.568944 18.587162 18.587162 0.8003980 0.482441 -0.010597 18.844343 18.351305 18.361902 18.361902 0.8694547 0.511122 -0.002140 18.507172 17.993910 17.996050 17.996050 0.9444696 0.538740 0.006949 18.030928 17.499137 17.492188 17.492188 1.0259566 0.564671 0.016413 17.423056 16.874798 16.858385 16.858385 1.1144741 0.588342 0.025951 16.696288 16.133897 16.107946 16.107946 1.2106288 0.609304 0.035231 15.868012 15.293939 15.258708 15.258708 1.3150795 0.627292 0.043902 14.959248 14.375858 14.331956 14.331956 1.4285420 0.642257 0.051616 13.993317 13.402676 13.351060 13.351060 1.5517938 0.654360 0.058057 12.994349 12.398046 12.339989 12.339989 1.6856795 0.663928 0.062971 11.985783 11.384826 11.321855 11.321855 1.8311167 0.671402 0.066201 10.989030 10.383829 10.317628 10.317628 1.9891018 0.677267 0.067713 10.022419 9.412865 9.345152 9.345152 2.1607176 0.681966 0.067594 9.100531 8.486158 8.418564 8.418564 2.3471402 0.685838 0.066039 8.233950 7.614150 7.548112 7.548112 2.5496469 0.689049 0.063315 7.429390 6.803656 6.740341 6.740341 2.7696254 0.691571 0.059722 6.690118 6.058269 5.998547 5.998547 3.0085833 0.693193 0.055553 6.016557 5.378917 5.323364 5.323364 3.2681580 0.693562 0.051070 5.406951 4.764459 4.713389 4.713389 3.5501283 0.692243 0.046488 4.858008 4.212252 4.165764 4.165764 3.8564264 0.688780 0.041970 4.365449 3.718639 3.676669 3.676669 4.1891513 0.682746 0.037631 3.924463 3.279349 3.241718 3.241718 4.5505832 0.673780 0.033548 3.530040 2.889808 2.856260 2.856260 4.9431986 0.661620 0.029764 3.177220 2.545364 2.515601 2.515601 5.3696881 0.646115 0.026300 2.861274 2.241458 2.215158 2.215158 5.8329741 0.627247 0.023162 2.577821 1.973736 1.950574 1.950574 6.3362320 0.605137 0.020344 2.322919 1.738126 1.717782 1.717782 6.8829095 0.580048 0.017833 2.093104 1.530889 1.513056 1.513056 7.4767540 0.552376 0.015611 1.885405 1.348640 1.333029 1.333029 8.1218335 0.522630 0.013656 1.697326 1.188352 1.174696 1.174696 8.8225697 0.491392 0.011943 1.526793 1.047343 1.035400 1.035400 ============================= 1.6 LDA results # Total energies # With solvated electron(s) -455.22810528 # No solvated electrons -455.15617430 # VEBE (eV) 1.95734 # Umax (Angstrom) : 2.347140 Umax_fit (Angstrom): 2.376013 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.384120 -0.051021 18.648501 18.213360 18.264381 18.264381 0.5748333 0.410871 -0.045402 18.944637 18.488364 18.533766 18.533766 0.6244289 0.438238 -0.038299 19.137365 18.660828 18.699127 18.699127 0.6783034 0.465999 -0.029736 19.212988 18.717253 18.746989 18.746989 0.7368261 0.493843 -0.019811 19.160283 18.646629 18.666440 18.666440 0.8003980 0.521358 -0.008700 18.971508 18.441450 18.450150 18.450150 0.8694547 0.548036 0.003346 18.643263 18.098573 18.095227 18.095227 0.9444696 0.573303 0.016004 18.177106 17.619807 17.603803 17.603803 1.0259566 0.596578 0.028895 17.579832 17.012149 16.983254 16.983254 1.1144741 0.617342 0.041603 16.863350 16.287611 16.246008 16.246008 1.2106288 0.635221 0.053694 16.044149 15.462622 15.408928 15.408928 1.3150795 0.650035 0.064734 15.142379 14.557078 14.492344 14.492344 1.4285420 0.661818 0.074323 14.180632 13.593137 13.518814 13.518814 1.5517938 0.670785 0.082117 13.182538 12.593870 12.511753 12.511753 1.6856795 0.677287 0.087867 12.171320 11.581900 11.494033 11.494033 1.8311167 0.681741 0.091451 11.168445 10.578155 10.486704 10.486704 1.9891018 0.684573 0.092888 10.192535 9.600851 9.507962 9.507962 2.1607176 0.686147 0.092336 9.258627 8.664816 8.572480 8.572480 2.3471402 0.686710 0.090064 8.377844 7.781197 7.691133 7.691133 2.5496469 0.686347 0.086408 7.557461 6.957522 6.871114 6.871114 2.7696254 0.684962 0.081726 6.801284 6.198048 6.116323 6.116323 3.0085833 0.682298 0.076359 6.110227 5.504288 5.427929 5.427929 3.2681580 0.677992 0.070603 5.482972 4.875583 4.804980 4.804980 3.5501283 0.671632 0.064701 4.916611 4.309680 4.244979 4.244979 3.8564264 0.662823 0.058837 4.407203 3.803216 3.744379 3.744379 4.1891513 0.651244 0.053146 3.950226 3.352129 3.298982 3.298982 4.5505832 0.636679 0.047724 3.540922 2.951967 2.904243 2.904243 4.9431986 0.619041 0.042631 3.174542 2.598131 2.555501 2.555501 5.3696881 0.598378 0.037906 2.846521 2.286049 2.248143 2.248143 5.8329741 0.574871 0.033568 2.552602 2.011299 1.977730 1.977730 6.3362320 0.548824 0.029625 2.288909 1.769710 1.740085 1.740085 6.8829095 0.520644 0.026070 2.051996 1.557422 1.531352 1.531352 7.4767540 0.490822 0.022890 1.838855 1.370923 1.348033 1.348033 8.1218335 0.459902 0.020066 1.646901 1.207065 1.186999 1.186999 8.8225697 0.428445 0.017573 1.473934 1.063062 1.045489 1.045489 ============================= 1.6 B3LYP results # Total energies # With solvated electron(s) -458.56592990 # No solvated electrons -458.51176358 # VEBE (eV) 1.47394 # Umax (Bohr) 4.435454 (Ang) 2.347140 Umax_fit (Bohr) 4.318000 (Ang) 2.284986 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.375282 -0.051352 18.693745 18.267111 18.318463 18.318463 0.5748333 0.399928 -0.044969 18.985720 18.540823 18.585792 18.585792 0.6244289 0.424976 -0.037080 19.171969 18.709913 18.746993 18.746993 0.6783034 0.450238 -0.027748 19.238581 18.760595 18.788343 18.788343 0.7368261 0.475456 -0.017111 19.174301 18.681734 18.698845 18.698845 0.8003980 0.500285 -0.005390 18.971570 18.465895 18.471285 18.471285 0.8694547 0.524300 0.007119 18.627404 18.110223 18.103104 18.103104 0.9444696 0.547023 0.020057 18.143994 17.617028 17.596971 17.596971 1.0259566 0.567966 0.033017 17.528935 16.993986 16.960969 16.960969 1.1144741 0.586708 0.045562 16.795045 16.253899 16.208337 16.208337 1.2106288 0.602954 0.057256 15.959730 15.414032 15.356776 15.356776 1.3150795 0.616593 0.067682 15.043984 14.495073 14.427391 14.427391 1.4285420 0.627708 0.076469 14.071077 13.519838 13.443369 13.443369 1.5517938 0.636554 0.083325 13.065096 12.511867 12.428542 12.428542 1.6856795 0.643506 0.088061 12.049464 11.494019 11.405958 11.405958 1.8311167 0.648999 0.090617 11.045608 10.487226 10.396609 10.396609 1.9891018 0.653455 0.091068 10.071899 9.509512 9.418444 9.418444 2.1607176 0.657224 0.089619 9.142972 8.575368 8.485748 8.485748 2.3471402 0.660523 0.086569 8.269467 7.695512 7.608943 7.608943 2.5496469 0.663394 0.082273 7.458139 6.877017 6.794745 6.794745 2.7696254 0.665688 0.077094 6.712289 6.123695 6.046601 6.046601 3.0085833 0.667091 0.071373 6.032369 5.436650 5.365277 5.365277 3.2681580 0.667174 0.065399 5.416654 4.814878 4.749480 4.749480 3.5501283 0.665454 0.059402 4.861894 4.255842 4.196440 4.196440 3.8564264 0.661460 0.053556 4.363867 3.755963 3.702407 3.702407 4.1891513 0.654780 0.047980 3.917828 3.311027 3.263047 3.263047 4.5505832 0.645101 0.042753 3.518837 2.916489 2.873736 2.873736 4.9431986 0.632225 0.037919 3.162007 2.567701 2.529782 2.529782 5.3696881 0.616086 0.033500 2.842664 2.260078 2.226578 2.226578 5.8329741 0.596748 0.029498 2.556470 1.989219 1.959721 1.959721 6.3362320 0.574414 0.025904 2.299499 1.750989 1.725085 1.725085 6.8829095 0.549409 0.022701 2.068285 1.541577 1.518876 1.518876 7.4767540 0.522170 0.019863 1.859829 1.357522 1.337659 1.337659 8.1218335 0.493217 0.017364 1.671587 1.195734 1.178370 1.178370 8.8225697 0.463116 0.015172 1.501418 1.053474 1.038302 1.038302 ============================= 1.6 BHLYP results # Total energies # With solvated electron(s) -458.29003329 # No solvated electrons -458.24702189 # VEBE (eV) 1.17040 # Umax (Angstrom) : 2.769625 Umax_fit (Angstrom): 2.827141 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.384819 -0.050246 18.748582 18.313517 18.363763 18.363763 0.5748333 0.408772 -0.043119 19.041445 18.589554 18.632673 18.632673 0.6244289 0.432915 -0.034494 19.226975 18.759566 18.794060 18.794060 0.6783034 0.457069 -0.024471 19.290984 18.809444 18.833915 18.833915 0.7368261 0.480991 -0.013227 19.222032 18.727814 18.741041 18.741041 0.8003980 0.504367 -0.001017 19.012511 18.507127 18.508144 18.508144 0.8694547 0.526808 0.011830 18.659551 18.144573 18.132743 18.132743 0.9444696 0.547883 0.024931 18.165637 17.642685 17.617754 17.617754 1.0259566 0.567159 0.037867 17.538833 17.009541 16.971674 16.971674 1.1144741 0.584264 0.050200 16.792559 16.258495 16.208295 16.208295 1.2106288 0.598948 0.061504 15.944907 15.407463 15.345959 15.345959 1.3150795 0.611129 0.071384 15.017555 14.477810 14.406426 14.406426 1.4285420 0.620900 0.079502 14.034377 13.492979 13.413477 13.413477 1.5517938 0.628506 0.085606 13.019909 12.477009 12.391403 12.391403 1.6856795 0.634292 0.089548 11.997826 11.453082 11.363534 11.363534 1.8311167 0.638651 0.091306 10.989601 10.442256 10.350950 10.350950 1.9891018 0.641960 0.090996 10.013465 9.462502 9.371505 9.371505 2.1607176 0.644522 0.088848 9.083784 8.528109 8.439262 8.439262 2.3471402 0.646518 0.085181 8.210845 7.649508 7.564327 7.564327 2.5496469 0.647960 0.080365 7.401030 6.833435 6.753070 6.753070 2.7696254 0.648690 0.074770 6.657287 6.083367 6.008597 6.008597 3.0085833 0.648397 0.068738 5.979758 5.400099 5.331361 5.331361 3.2681580 0.646673 0.062557 5.366478 4.782362 4.719805 4.719805 3.5501283 0.643076 0.056451 4.814024 4.227399 4.170948 4.170948 3.8564264 0.637188 0.050584 4.318070 3.731465 3.680881 3.680881 4.1891513 0.628661 0.045063 3.873822 3.290224 3.245161 3.245161 4.5505832 0.617246 0.039953 3.476343 2.899050 2.859096 2.859096 4.9431986 0.602808 0.035285 3.120775 2.553252 2.517966 2.517966 5.3696881 0.585330 0.031064 2.802497 2.248231 2.217167 2.217167 5.8329741 0.564916 0.027280 2.517234 1.979597 1.952317 1.952317 6.3362320 0.541789 0.023912 2.261119 1.743242 1.719330 1.719330 6.8829095 0.516284 0.020931 2.030740 1.535387 1.514456 1.514456 7.4767540 0.488834 0.018306 1.823143 1.352615 1.334309 1.334309 8.1218335 0.459950 0.016004 1.635819 1.191873 1.175869 1.175869 8.8225697 0.430182 0.013992 1.466651 1.050462 1.036469 1.036469 ============================= 1.6 CCSD results # Total energies # With solvated electron(s) -457.31835712 # No solvated electrons -457.29028938 # VEBE (eV) 0.76376 # Umax (Bohr) 4.435454 (Ang) 2.347140 Umax_fit (Bohr) 4.527504 (Ang) 2.395851 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.349825 -0.039852 18.559784 18.170107 18.209959 18.209959 0.5748333 0.375214 -0.035205 18.850577 18.440158 18.475363 18.475363 0.6244289 0.401349 -0.029426 19.036000 18.605225 18.634651 18.634651 0.6783034 0.428041 -0.022547 19.101977 18.651389 18.673936 18.673936 0.7368261 0.455014 -0.014656 19.037106 18.567436 18.582092 18.582092 0.8003980 0.481900 -0.005894 18.833737 18.345943 18.351837 18.351837 0.8694547 0.508238 0.003540 18.488868 17.984170 17.980630 17.980630 0.9444696 0.533502 0.013403 18.004769 17.484670 17.471267 17.471267 1.0259566 0.557146 0.023410 17.389215 16.855479 16.832069 16.832069 1.1144741 0.578670 0.033251 16.655288 16.109869 16.076618 16.076618 1.2106288 0.597684 0.042594 15.820713 15.265623 15.223029 15.223029 1.3150795 0.613974 0.051111 14.906802 14.343939 14.292828 14.292828 1.4285420 0.627512 0.058486 13.937083 13.368057 13.309571 13.309571 1.5517938 0.638453 0.064442 12.935785 12.361774 12.297332 12.297332 1.6856795 0.647102 0.068772 11.926331 11.348001 11.279229 11.279229 1.8311167 0.653858 0.071368 10.930004 10.347514 10.276146 10.276146 1.9891018 0.659147 0.072233 9.964918 9.378005 9.305772 9.305772 2.1607176 0.663358 0.071486 9.045390 8.453518 8.382032 8.382032 2.3471402 0.666773 0.069346 8.181716 7.584289 7.514943 7.514943 2.5496469 0.669515 0.066091 7.380339 6.776915 6.710824 6.710824 2.7696254 0.671525 0.062028 6.644290 6.034793 5.972765 5.972765 3.0085833 0.672575 0.057452 5.973806 5.358683 5.301230 5.301230 3.2681580 0.672313 0.052622 5.367002 4.747312 4.694690 4.694690 3.5501283 0.670316 0.047747 4.820514 4.197945 4.150198 4.150198 3.8564264 0.666153 0.042986 4.330039 3.706872 3.663886 3.663886 4.1891513 0.659431 0.038448 3.890782 3.269799 3.231351 3.231351 4.5505832 0.649829 0.034203 3.497777 2.882150 2.847948 2.847948 4.9431986 0.637121 0.030288 3.146127 2.539294 2.509006 2.509006 5.3696881 0.621194 0.026721 2.831171 2.236698 2.209977 2.209977 5.8329741 0.602059 0.023501 2.548599 1.970041 1.946540 1.946540 6.3362320 0.579860 0.020618 2.294528 1.735286 1.714668 1.714668 6.8829095 0.554872 0.018057 2.065544 1.528728 1.510672 1.510672 7.4767540 0.527497 0.015794 1.858717 1.347013 1.331219 1.331219 8.1218335 0.498239 0.013806 1.671574 1.187140 1.173334 1.173334 8.8225697 0.467669 0.012068 1.502054 1.046453 1.034385 1.034385 ============================= 1.8 HF results # Total energies # With solvated electron(s) -456.09316235 # No solvated electrons -456.07939968 # VEBE (eV) 0.37450 # Umax (Bohr) 4.818136 (Ang) 2.549647 Umax_fit (Bohr) 4.766703 (Ang) 2.522430 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.323498 -0.023890 18.729316 18.381928 18.405818 18.405818 0.5748333 0.347340 -0.019381 19.026957 18.660236 18.679617 18.679617 0.6244289 0.372189 -0.014080 19.216236 18.829967 18.844047 18.844047 0.6783034 0.397972 -0.008061 19.282531 18.876498 18.884559 18.884559 0.7368261 0.424542 -0.001444 19.214088 18.788102 18.789546 18.789546 0.8003980 0.451662 0.005616 19.003170 18.557124 18.551508 18.551508 0.8694547 0.478990 0.012931 18.647021 18.180962 18.168031 18.168031 0.9444696 0.506079 0.020286 18.148499 17.662706 17.642420 17.642420 1.0259566 0.532410 0.027461 17.516283 17.011334 16.983873 16.983873 1.1144741 0.557431 0.034233 16.764571 16.241373 16.207140 16.207140 1.2106288 0.580624 0.040396 15.912279 15.372051 15.331655 15.331655 1.3150795 0.601567 0.045762 14.981806 14.426001 14.380239 14.380239 1.4285420 0.619990 0.050172 13.997525 13.427707 13.377535 13.377535 1.5517938 0.635789 0.053501 12.984156 12.401868 12.348367 12.348367 1.6856795 0.649026 0.055670 11.965243 11.371887 11.316217 11.316217 1.8311167 0.659881 0.056650 10.961864 10.358633 10.301983 10.301983 1.9891018 0.668600 0.056477 9.991709 9.379587 9.323109 9.323109 2.1607176 0.675433 0.055248 9.068566 8.448381 8.393133 8.393133 2.3471402 0.680578 0.053118 8.202208 7.574748 7.521630 7.521630 2.5496469 0.684124 0.050281 7.398620 6.764778 6.714496 6.714496 2.7696254 0.686030 0.046948 6.660481 6.021398 5.974450 5.974450 3.0085833 0.686134 0.043322 5.987789 5.344977 5.301655 5.301655 3.2681580 0.684181 0.039582 5.378533 4.733933 4.694352 4.694352 3.5501283 0.679878 0.035870 4.829310 4.185301 4.149431 4.149431 3.8564264 0.672948 0.032291 4.335867 3.695209 3.662918 3.662918 4.1891513 0.663167 0.028913 3.893509 3.259256 3.230343 3.230343 4.5505832 0.650384 0.025775 3.497403 2.872795 2.847019 2.847019 4.9431986 0.634536 0.022897 3.142784 2.531144 2.508247 2.508247 5.3696881 0.615646 0.020279 2.825100 2.229733 2.209454 2.209454 5.8329741 0.593827 0.017917 2.540119 1.964208 1.946292 1.946292 6.3362320 0.569288 0.015798 2.283994 1.730504 1.714706 1.714706 6.8829095 0.542341 0.013908 2.053322 1.524889 1.510981 1.510981 7.4767540 0.513396 0.012231 1.845157 1.343992 1.331761 1.331761 8.1218335 0.482949 0.010749 1.657005 1.184805 1.174056 1.174056 8.8225697 0.451556 0.009445 1.486782 1.044672 1.035227 1.035227 ============================= 1.8 MP2 results # Total energies # With solvated electron(s) -457.28072057 # No solvated electrons -457.24695622 # VEBE (eV) 0.91877 # Umax (Bohr) 5.685401 (Ang) 3.008583 Umax_fit (Bohr) 5.548185 (Ang) 2.935972 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.298133 -0.028549 18.484923 18.158241 18.186790 18.186790 0.5748333 0.323856 -0.025965 18.777137 18.427316 18.453281 18.453281 0.6244289 0.351088 -0.022519 18.965400 18.591793 18.614312 18.614312 0.6783034 0.379737 -0.018187 19.035764 18.637840 18.656027 18.656027 0.7368261 0.409623 -0.012987 18.976927 18.554317 18.567304 18.567304 0.8003980 0.440455 -0.006987 18.781292 18.333850 18.340837 18.340837 0.8694547 0.471826 -0.000305 18.445864 17.973733 17.974038 17.974038 0.9444696 0.503214 0.006888 17.972857 17.476531 17.469643 17.469643 1.0259566 0.534014 0.014378 17.369916 16.850280 16.835902 16.835902 1.1144741 0.563589 0.021919 16.649896 16.108226 16.086307 16.086307 1.2106288 0.591333 0.029244 15.830176 15.268087 15.238843 15.238843 1.3150795 0.616750 0.036077 14.931593 14.350920 14.314843 14.314843 1.4285420 0.639512 0.042157 13.977088 13.379733 13.337576 13.337576 1.5517938 0.659485 0.047252 12.990233 12.378000 12.330748 12.330748 1.6856795 0.676721 0.051174 11.993808 11.368261 11.317087 11.317087 1.8311167 0.691417 0.053810 11.008552 10.370945 10.317135 10.317135 1.9891018 0.703851 0.055123 10.052217 9.403489 9.348366 9.348366 2.1607176 0.714318 0.055172 9.138978 8.479832 8.424660 8.424660 2.3471402 0.723051 0.054091 8.279209 7.610249 7.556158 7.556158 2.5496469 0.730169 0.052073 7.479600 6.801504 6.749431 6.749431 2.7696254 0.735639 0.049343 6.743532 6.057236 6.007892 6.007892 3.0085833 0.739280 0.046127 6.071626 5.378474 5.332346 5.332346 3.2681580 0.740787 0.042630 5.462364 4.764207 4.721578 4.721578 3.5501283 0.739788 0.039021 4.912693 4.211926 4.172905 4.172905 3.8564264 0.735899 0.035431 4.418562 3.718095 3.682664 3.682664 4.1891513 0.728777 0.031956 3.975365 3.278544 3.246588 3.246588 4.5505832 0.718156 0.028656 3.578268 2.888768 2.860113 2.860113 4.9431986 0.703872 0.025570 3.222464 2.544161 2.518592 2.518592 5.3696881 0.685880 0.022718 2.903342 2.240179 2.217461 2.217461 5.8329741 0.664261 0.020109 2.616614 1.972462 1.952354 1.952354 6.3362320 0.639226 0.017743 2.358405 1.736922 1.719179 1.719179 6.8829095 0.611120 0.015616 2.125299 1.529794 1.514179 1.514179 7.4767540 0.580411 0.013717 1.914363 1.347670 1.333952 1.333952 8.1218335 0.547666 0.012034 1.723133 1.187501 1.175467 1.175467 8.8225697 0.513521 0.010551 1.549566 1.046596 1.036046 1.036046 ============================= 1.8 LDA results # Total energies # With solvated electron(s) -455.22682388 # No solvated electrons -455.15487528 # VEBE (eV) 1.95782 # Umax (Angstrom) : 3.008583 Umax_fit (Angstrom): 2.950211 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.330128 -0.040973 18.584617 18.213516 18.254489 18.254489 0.5748333 0.356104 -0.036578 18.878039 18.485357 18.521935 18.521935 0.6244289 0.383378 -0.030926 19.068460 18.654156 18.685082 18.685082 0.6783034 0.411860 -0.024017 19.142334 18.706457 18.730474 18.730474 0.7368261 0.441372 -0.015914 19.088625 18.631339 18.647253 18.647253 0.8003980 0.471625 -0.006756 18.899820 18.421439 18.428195 18.428195 0.8694547 0.502208 0.003246 18.572785 18.073823 18.070577 18.070577 0.9444696 0.532596 0.013813 18.109365 17.590582 17.576769 17.576769 1.0259566 0.562178 0.024613 17.516627 16.979062 16.954449 16.954449 1.1144741 0.590314 0.035274 16.806689 16.251649 16.216375 16.216375 1.2106288 0.616412 0.045416 15.996111 15.425115 15.379699 15.379699 1.3150795 0.639996 0.054669 15.104914 14.519587 14.464918 14.464918 1.4285420 0.660777 0.062701 14.155332 13.557256 13.494555 13.494555 1.5517938 0.678662 0.069240 13.170420 12.560998 12.491758 12.491758 1.6856795 0.693742 0.074094 12.172689 11.553041 11.478947 11.478947 1.8311167 0.706233 0.077173 11.182870 10.553810 10.476637 10.476637 1.9891018 0.716409 0.078491 10.218939 9.581021 9.502531 9.502531 2.1607176 0.724537 0.078170 9.295471 8.649104 8.570933 8.570933 2.3471402 0.730816 0.076422 8.423345 7.768951 7.692529 7.692529 2.5496469 0.735315 0.073513 7.609792 6.947991 6.874477 6.874477 2.7696254 0.737955 0.069733 6.858721 6.190499 6.120766 6.120766 3.0085833 0.738512 0.065362 6.171233 5.498084 5.432722 5.432722 3.2681580 0.736650 0.060645 5.546232 4.870227 4.809581 4.809581 3.5501283 0.731987 0.055784 4.981022 4.304820 4.249036 4.249036 3.8564264 0.724152 0.050933 4.471858 3.798639 3.747706 3.747706 4.1891513 0.712851 0.046205 4.014383 3.347737 3.301532 3.301532 4.5505832 0.697903 0.041677 3.603975 2.947749 2.906072 2.906072 4.9431986 0.679267 0.037402 3.235993 2.594128 2.556726 2.556726 5.3696881 0.657047 0.033411 2.905957 2.282322 2.248910 2.248910 5.8329741 0.631490 0.029723 2.609675 2.007908 1.978185 1.978185 6.3362320 0.602968 0.026345 2.343318 1.766695 1.740350 1.740350 6.8829095 0.571963 0.023277 2.103480 1.554794 1.531516 1.531516 7.4767540 0.539041 0.020513 1.887192 1.368664 1.348151 1.348151 8.1218335 0.504818 0.018041 1.691914 1.205137 1.187096 1.187096 8.8225697 0.469928 0.015844 1.515493 1.061410 1.045566 1.045566 ============================= 1.8 B3LYP results # Total energies # With solvated electron(s) -458.57230222 # No solvated electrons -458.51770263 # VEBE (eV) 1.48573 # Umax (Bohr) 5.685401 (Ang) 3.008583 Umax_fit (Bohr) 5.480890 (Ang) 2.900361 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.326189 -0.042867 18.630788 18.261732 18.304599 18.304599 0.5748333 0.349909 -0.037638 18.920352 18.532805 18.570443 18.570443 0.6244289 0.374585 -0.031103 19.104656 18.698968 18.730071 18.730071 0.6783034 0.400149 -0.023301 19.169934 18.746484 18.769785 18.769785 0.7368261 0.426468 -0.014337 19.105104 18.664299 18.678636 18.678636 0.8003980 0.453321 -0.004392 18.902810 18.445097 18.449489 18.449489 0.8694547 0.480393 0.006282 18.560299 18.086188 18.079906 18.079906 0.9444696 0.507277 0.017366 18.080006 17.590095 17.572729 17.572729 1.0259566 0.533496 0.028497 17.469753 16.964754 16.936257 16.936257 1.1144741 0.558554 0.039286 16.742517 16.223249 16.183963 16.183963 1.2106288 0.581992 0.049340 15.915740 15.383088 15.333748 15.333748 1.3150795 0.603459 0.058295 15.010268 14.465104 14.406809 14.406809 1.4285420 0.622759 0.065838 14.049020 13.492099 13.426261 13.426261 1.5517938 0.639868 0.071727 13.055543 12.487402 12.415675 12.415675 1.6856795 0.654911 0.075813 12.052602 11.473504 11.397691 11.397691 1.8311167 0.668115 0.078053 11.060953 10.470891 10.392838 10.392838 1.9891018 0.679742 0.078511 10.098388 9.497157 9.418646 9.418646 2.1607176 0.690028 0.077355 9.179139 8.566466 8.489111 8.489111 2.3471402 0.699117 0.074832 8.313637 7.689351 7.614520 7.614520 2.5496469 0.707020 0.071235 7.508621 6.872835 6.801600 6.801600 2.7696254 0.713590 0.066871 6.767506 6.120787 6.053916 6.053916 3.0085833 0.718528 0.062028 6.090934 5.434433 5.372406 5.372406 3.2681580 0.721424 0.056955 5.477391 4.812922 4.755967 4.755967 3.5501283 0.721812 0.051851 4.923828 4.253867 4.202016 4.202016 3.8564264 0.719234 0.046865 4.426196 3.753826 3.706962 3.706962 4.1891513 0.713298 0.042099 3.979891 3.308693 3.266593 3.266593 4.5505832 0.703711 0.037621 3.580086 2.913997 2.876375 2.876375 4.9431986 0.690310 0.033469 3.221977 2.565135 2.531667 2.531667 5.3696881 0.673071 0.029659 2.900952 2.257540 2.227881 2.227881 5.8329741 0.652113 0.026194 2.612720 1.986801 1.960607 1.960607 6.3362320 0.627694 0.023069 2.353386 1.748762 1.725693 1.725693 6.8829095 0.600203 0.020270 2.119512 1.539578 1.519309 1.519309 7.4767540 0.570141 0.017778 1.908127 1.355764 1.337986 1.337986 8.1218335 0.538098 0.015573 1.716726 1.194200 1.178627 1.178627 8.8225697 0.504712 0.013631 1.543216 1.052134 1.038504 1.038504 ============================= 1.8 BHLYP results # Total energies # With solvated electron(s) -458.29655272 # No solvated electrons -458.25245741 # VEBE (eV) 1.19989 # Umax (Angstrom) : 3.268158 Umax_fit (Angstrom): 3.294572 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.331868 -0.041499 18.682716 18.309349 18.350848 18.350848 0.5748333 0.354832 -0.035696 18.973224 18.582696 18.618392 18.618392 0.6244289 0.378569 -0.028611 19.156917 18.749737 18.778348 18.778348 0.6783034 0.403019 -0.020312 19.219754 18.796423 18.816735 18.816735 0.7368261 0.428062 -0.010939 19.150466 18.711465 18.722404 18.722404 0.8003980 0.453509 -0.000700 18.941646 18.487437 18.488137 18.488137 0.8694547 0.479082 0.010129 18.590646 18.121693 18.111564 18.111564 0.9444696 0.504418 0.021216 18.100178 17.616976 17.595760 17.595760 1.0259566 0.529096 0.032194 17.478512 16.981610 16.949416 16.949416 1.1144741 0.552670 0.042677 16.739204 16.229211 16.186534 16.186534 1.2106288 0.574733 0.052290 15.900362 15.377919 15.325629 15.325629 1.3150795 0.594968 0.060692 14.983503 14.449227 14.388535 14.388535 1.4285420 0.613198 0.067599 14.012153 13.466554 13.398955 13.398955 1.5517938 0.629393 0.072804 13.010327 12.453738 12.380934 12.380934 1.6856795 0.643650 0.076191 12.001070 11.433611 11.357420 11.357420 1.8311167 0.656149 0.077749 11.005211 10.426811 10.349062 10.349062 1.9891018 0.667094 0.077573 10.040424 9.450902 9.373330 9.373330 2.1607176 0.676661 0.075849 9.120676 8.519864 8.444016 8.444016 2.3471402 0.684935 0.072838 8.256042 7.643944 7.571106 7.571106 2.5496469 0.691884 0.068842 7.452867 6.829825 6.760983 6.760983 2.7696254 0.697334 0.064170 6.714194 6.081030 6.016861 6.016861 3.0085833 0.700982 0.059109 6.040338 5.398465 5.339356 5.339356 3.2681580 0.702438 0.053904 5.429531 4.780997 4.727093 4.727093 3.5501283 0.701278 0.048748 4.878547 4.226017 4.177269 4.177269 3.8564264 0.697104 0.043781 4.383232 3.729909 3.686128 3.686128 4.1891513 0.689591 0.039097 3.938938 3.288443 3.249347 3.249347 4.5505832 0.678523 0.034751 3.540844 2.897072 2.862321 2.862321 4.9431986 0.663802 0.030770 3.184185 2.551152 2.520382 2.520382 5.3696881 0.645461 0.027158 2.864405 2.246103 2.218945 2.218945 5.8329741 0.623655 0.023909 2.577276 1.977530 1.953621 1.953621 6.3362320 0.598665 0.021005 2.318965 1.741305 1.720300 1.720300 6.8829095 0.570887 0.018425 2.086087 1.533624 1.515200 1.515200 7.4767540 0.540817 0.016144 1.875717 1.351043 1.334900 1.334900 8.1218335 0.509030 0.014135 1.685380 1.190485 1.176350 1.176350 8.8225697 0.476145 0.012374 1.513006 1.049235 1.036861 1.036861 ============================= 2.0 HF results # Total energies # With solvated electron(s) -456.10101851 # No solvated electrons -456.08464801 # VEBE (eV) 0.44546 # Umax (Bohr) 5.685401 (Ang) 3.008583 Umax_fit (Bohr) 5.792855 (Ang) 3.065446 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.275061 -0.016612 18.675577 18.383904 18.400516 18.400516 0.5748333 0.297362 -0.013296 18.971149 18.660491 18.673787 18.673787 0.6244289 0.321027 -0.009378 19.158697 18.828292 18.837670 18.837670 0.6783034 0.346071 -0.004901 19.223690 18.872718 18.877619 18.877619 0.7368261 0.372450 0.000054 19.154481 18.782085 18.782031 18.782031 0.8003980 0.400038 0.005377 18.943457 18.548796 18.543419 18.543419 0.8694547 0.428609 0.010930 18.588000 18.170321 18.159391 18.159391 0.9444696 0.457831 0.016551 18.091121 17.649841 17.633290 17.633290 1.0259566 0.487271 0.022068 17.461649 16.996446 16.974378 16.974378 1.1144741 0.516418 0.027303 16.713910 16.224795 16.197492 16.197492 1.2106288 0.544730 0.032084 15.866896 15.354250 15.322166 15.322166 1.3150795 0.571690 0.036258 14.942999 14.407567 14.371309 14.371309 1.4285420 0.596862 0.039695 13.966473 13.409306 13.369611 13.369611 1.5517938 0.619935 0.042296 12.961803 12.384164 12.341868 12.341868 1.6856795 0.640741 0.044001 11.952196 11.355456 11.311455 11.311455 1.8311167 0.659232 0.044794 10.958331 10.343893 10.299099 10.299099 1.9891018 0.675442 0.044703 9.997491 9.366752 9.322049 9.322049 2.1607176 0.689433 0.043804 9.083105 8.437475 8.393672 8.393672 2.3471402 0.701245 0.042212 8.224673 7.565640 7.523428 7.523428 2.5496469 0.710849 0.040072 7.428012 6.757235 6.717163 6.717163 2.7696254 0.718131 0.037542 6.695734 6.015145 5.977603 5.977603 3.0085833 0.722890 0.034776 6.027849 5.339735 5.304959 5.304959 3.2681580 0.724862 0.031909 5.422403 4.729450 4.697541 4.697541 3.5501283 0.723766 0.029050 4.876083 4.181367 4.152318 4.152318 3.8564264 0.719343 0.026280 4.384730 3.691667 3.665388 3.665388 4.1891513 0.711397 0.023651 3.943745 3.255999 3.232348 3.232348 4.5505832 0.699815 0.021194 3.548383 2.869763 2.848569 2.848569 4.9431986 0.684573 0.018923 3.193962 2.528313 2.509390 2.509390 5.3696881 0.665738 0.016842 2.876000 2.227104 2.210262 2.210262 5.8329741 0.643474 0.014948 2.590320 1.961795 1.946846 1.946846 6.3362320 0.618034 0.013235 2.333120 1.728320 1.715085 1.715085 6.8829095 0.589776 0.011694 2.101025 1.522942 1.511248 1.511248 7.4767540 0.559154 0.010316 1.891116 1.342278 1.331962 1.331962 8.1218335 0.526708 0.009090 1.700926 1.183307 1.174217 1.174217 8.8225697 0.493041 0.008004 1.528400 1.043363 1.035359 1.035359 ============================= 2.0 MP2 results # Total energies # With solvated electron(s) -457.28349399 # No solvated electrons -457.25004007 # VEBE (eV) 0.91033 # Umax (Bohr) 6.175926 (Ang) 3.268158 Umax_fit (Bohr) 6.215123 (Ang) 3.288900 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.258628 -0.021345 18.439565 18.159592 18.180937 18.180937 0.5748333 0.282628 -0.019408 18.729325 18.427289 18.446697 18.446697 0.6244289 0.308401 -0.016781 18.915349 18.590167 18.606948 18.606948 0.6783034 0.335945 -0.013436 18.983786 18.634405 18.647841 18.647841 0.7368261 0.365187 -0.009377 18.923451 18.548887 18.558264 18.558264 0.8003980 0.395958 -0.004648 18.726887 18.326281 18.330929 18.330929 0.8694547 0.427976 0.000659 18.391260 17.963943 17.963284 17.963284 0.9444696 0.460843 0.006410 17.918961 17.464528 17.458118 17.458118 1.0259566 0.494048 0.012428 17.317813 16.836193 16.823765 16.823765 1.1144741 0.527004 0.018506 16.600831 16.092333 16.073827 16.073827 1.2106288 0.559092 0.024418 15.785502 15.250828 15.226410 15.226410 1.3150795 0.589725 0.029936 14.892677 14.332888 14.302952 14.302952 1.4285420 0.618414 0.034842 13.945189 13.361617 13.326775 13.326775 1.5517938 0.644817 0.038952 12.966370 12.360505 12.321553 12.321553 1.6856795 0.668756 0.042123 11.978639 11.352006 11.309883 11.309883 1.8311167 0.690199 0.044268 11.002305 10.356374 10.312106 10.312106 1.9891018 0.709216 0.045367 10.054681 9.390832 9.345465 9.345465 2.1607176 0.725914 0.045463 9.149558 8.469108 8.423644 8.423644 2.3471402 0.740378 0.044662 8.297026 7.601311 7.556648 7.556648 2.5496469 0.752616 0.043113 7.503608 6.794104 6.750991 6.750991 2.7696254 0.762530 0.040988 6.772627 6.051084 6.010097 6.010097 3.0085833 0.769905 0.038464 6.104729 5.373288 5.334823 5.334823 3.2681580 0.774436 0.035702 5.498471 4.759737 4.724035 4.724035 3.5501283 0.775767 0.032837 4.950903 4.207974 4.175137 4.175137 3.8564264 0.773543 0.029971 4.458088 3.714516 3.684545 3.684545 4.1891513 0.767460 0.027178 4.015527 3.275246 3.248067 3.248067 4.5505832 0.757301 0.024508 3.618496 2.885703 2.861195 2.861195 4.9431986 0.742957 0.021990 3.262281 2.541315 2.519325 2.519325 5.3696881 0.724441 0.019641 2.942357 2.237557 2.217916 2.217916 5.8329741 0.701896 0.017472 2.654504 1.970080 1.952608 1.952608 6.3362320 0.675594 0.015487 2.394900 1.734793 1.719306 1.719306 6.8829095 0.645936 0.013685 2.160172 1.527921 1.514237 1.514237 7.4767540 0.613439 0.012062 1.947420 1.346043 1.333981 1.333981 8.1218335 0.578719 0.010613 1.754205 1.186100 1.175486 1.175486 8.8225697 0.542456 0.009328 1.578516 1.045387 1.036059 1.036059 ============================= 2.0 LDA results # Total energies # With solvated electron(s) -455.22375368 # No solvated electrons -455.15421781 # VEBE (eV) 1.89217 # Umax (Angstrom) : 3.268158 Umax_fit (Angstrom): 3.292303 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.283517 -0.034336 18.536848 18.218995 18.253331 18.253331 0.5748333 0.307982 -0.030897 18.827775 18.488896 18.519793 18.519793 0.6244289 0.334129 -0.026364 19.015849 18.655356 18.681720 18.681720 0.6783034 0.361961 -0.020716 19.087601 18.704924 18.725640 18.725640 0.7368261 0.391408 -0.013988 19.032101 18.626705 18.640693 18.640693 0.8003980 0.422298 -0.006280 18.841972 18.413394 18.419674 18.419674 0.8694547 0.454341 0.002238 18.514252 18.062149 18.059911 18.059911 0.9444696 0.487120 0.011330 18.050989 17.575199 17.563869 17.563869 1.0259566 0.520099 0.020699 17.459476 16.960076 16.939377 16.939377 1.1144741 0.552661 0.030009 16.752050 16.229398 16.199389 16.199389 1.2106288 0.584157 0.038909 15.945445 15.400197 15.361288 15.361288 1.3150795 0.613974 0.047053 15.059763 14.492842 14.445789 14.445789 1.4285420 0.641618 0.054134 14.117182 13.529698 13.475564 13.475564 1.5517938 0.666753 0.059908 13.140541 12.533696 12.473788 12.473788 1.6856795 0.689225 0.064206 12.151988 11.526969 11.462763 11.462763 1.8311167 0.709033 0.066952 11.171801 10.529720 10.462768 10.462768 1.9891018 0.726273 0.068167 10.217481 9.559375 9.491208 9.491208 2.1607176 0.741072 0.067958 9.303182 8.630068 8.562110 8.562110 2.3471402 0.753519 0.066507 8.439465 7.752453 7.685946 7.685946 2.5496469 0.763618 0.064046 7.633370 6.933799 6.869753 6.869753 2.7696254 0.771249 0.060825 6.888727 6.178302 6.117478 6.117478 3.0085833 0.776174 0.057085 6.206643 5.487554 5.430469 5.430469 3.2681580 0.778053 0.053042 5.586072 4.861061 4.808019 4.808019 3.5501283 0.776503 0.048871 5.024393 4.296761 4.247890 4.247890 3.8564264 0.771155 0.044706 4.517933 3.791485 3.746778 3.746778 4.1891513 0.761710 0.040643 4.062407 3.341340 3.300697 3.300697 4.5505832 0.747993 0.036748 3.653257 2.942012 2.905264 2.905264 4.9431986 0.729974 0.033061 3.285903 2.588990 2.555929 2.555929 5.3696881 0.707778 0.029610 2.955919 2.277750 2.248140 2.248140 5.8329741 0.681686 0.026408 2.659159 2.003881 1.977473 1.977473 6.3362320 0.652116 0.023465 2.391844 1.763193 1.739729 1.739729 6.8829095 0.619600 0.020780 2.150609 1.551789 1.531009 1.531009 7.4767540 0.584762 0.018350 1.932527 1.366115 1.347765 1.347765 8.1218335 0.548282 0.016167 1.735105 1.202990 1.186823 1.186823 8.8225697 0.510861 0.014219 1.556244 1.059602 1.045383 1.045383 ============================= 2.0 B3LYP results # Total energies # With solvated electron(s) -458.57449434 # No solvated electrons -458.52125546 # VEBE (eV) 1.44870 # Umax (Bohr) 6.175926 (Ang) 3.268158 Umax_fit (Bohr) 6.315862 (Ang) 3.342209 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.283715 -0.036628 18.583026 18.262683 18.299311 18.299311 0.5748333 0.305966 -0.032343 18.870362 18.532053 18.564396 18.564396 0.6244289 0.329479 -0.026912 19.052654 18.696263 18.723175 18.723175 0.6783034 0.354266 -0.020353 19.116213 18.741594 18.761947 18.761947 0.7368261 0.380292 -0.012739 19.050053 18.657022 18.669761 18.669761 0.8003980 0.407445 -0.004216 18.846942 18.435281 18.439497 18.439497 0.8694547 0.435528 0.005006 18.504275 18.073753 18.068747 18.068747 0.9444696 0.464247 0.014653 18.024659 17.575065 17.560412 17.560412 1.0259566 0.493215 0.024403 17.416101 16.947289 16.922886 16.922886 1.1144741 0.521977 0.033902 16.691753 16.203678 16.169776 16.169776 1.2106288 0.550049 0.042789 15.869189 15.361929 15.319140 15.319140 1.3150795 0.576979 0.050730 14.969299 14.443050 14.392320 14.392320 1.4285420 0.602402 0.057433 14.014925 13.469956 13.412523 13.412523 1.5517938 0.626080 0.062678 13.029394 12.465992 12.403314 12.403314 1.6856795 0.647918 0.066334 12.035131 11.453547 11.387213 11.387213 1.8311167 0.667936 0.068365 11.052473 10.452902 10.384537 10.384537 1.9891018 0.686220 0.068830 10.098787 9.481397 9.412567 9.412567 2.1607176 0.702859 0.067877 9.187930 8.552948 8.485071 8.485071 2.3471402 0.717889 0.065721 8.330067 7.677900 7.612179 7.612179 2.5496469 0.731243 0.062618 7.531783 6.863159 6.800541 6.800541 2.7696254 0.742730 0.058835 6.796447 6.112553 6.053717 6.053717 3.0085833 0.752032 0.054627 6.124726 5.427322 5.372695 5.372695 3.2681580 0.758732 0.050212 5.515178 4.806659 4.756446 4.756446 3.5501283 0.762361 0.045768 4.964831 4.248238 4.202470 4.202470 3.8564264 0.762457 0.041425 4.469713 3.748681 3.707256 3.707256 4.1891513 0.758620 0.037273 4.025283 3.303936 3.266663 3.266663 4.5505832 0.750556 0.033369 3.626770 2.909583 2.876214 2.876214 4.9431986 0.738103 0.029744 3.269411 2.561051 2.531307 2.531307 5.3696881 0.721251 0.026411 2.948633 2.253794 2.227382 2.227382 5.8329741 0.700139 0.023374 2.660174 1.983409 1.960035 1.960035 6.3362320 0.675057 0.020626 2.400167 1.745736 1.725110 1.725110 6.8829095 0.646431 0.018156 2.165195 1.536920 1.518764 1.518764 7.4767540 0.614808 0.015951 1.952316 1.353459 1.337508 1.337508 8.1218335 0.580828 0.013992 1.759053 1.192217 1.178225 1.178225 8.8225697 0.545187 0.012261 1.583356 1.050430 1.038169 1.038169 ============================= 2.0 BHLYP results # Total energies # With solvated electron(s) -458.29906796 # No solvated electrons -458.25577434 # VEBE (eV) 1.17808 # Umax (Angstrom) : 3.550128 Umax_fit (Angstrom): 3.602789 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.286557 -0.034996 18.632724 18.311171 18.346167 18.346167 0.5748333 0.308041 -0.030270 18.921049 18.582738 18.613008 18.613008 0.6244289 0.330631 -0.024434 19.102814 18.747749 18.772183 18.772183 0.6783034 0.354347 -0.017533 19.164058 18.792178 18.809711 18.809711 0.7368261 0.379170 -0.009666 19.093613 18.704777 18.714443 18.714443 0.8003980 0.405015 -0.001002 18.884192 18.478175 18.479177 18.479177 0.8694547 0.431720 0.008231 18.533294 18.109805 18.101574 18.101574 0.9444696 0.459029 0.017751 18.043794 17.602516 17.584765 17.584765 1.0259566 0.486605 0.027236 17.424135 16.964766 16.937530 16.937530 1.1144741 0.514042 0.036344 16.688032 16.210334 16.173990 16.173990 1.2106288 0.540903 0.044736 15.853702 15.357535 15.312799 15.312799 1.3150795 0.566773 0.052099 14.942694 14.428020 14.375921 14.375921 1.4285420 0.591308 0.058176 13.978442 13.445310 13.387134 13.387134 1.5517938 0.614275 0.062776 12.984745 12.433246 12.370470 12.370470 1.6856795 0.635556 0.065801 11.984317 11.414562 11.348761 11.348761 1.8311167 0.655127 0.067237 10.997587 10.409697 10.342460 10.342460 1.9891018 0.673016 0.067167 10.041822 9.435973 9.368806 9.368806 2.1607176 0.689245 0.065754 9.130629 8.507138 8.441384 8.441384 2.3471402 0.703782 0.063219 8.273816 7.633254 7.570035 7.570035 2.5496469 0.716505 0.059823 7.477574 6.820891 6.761068 6.761068 2.7696254 0.727186 0.055830 6.744883 6.073527 6.017697 6.017697 3.0085833 0.735490 0.051490 6.076073 5.392073 5.340583 5.340583 3.2681580 0.741014 0.047016 5.469436 4.775438 4.728422 4.728422 3.5501283 0.743325 0.042578 4.921815 4.221067 4.178489 4.178489 3.8564264 0.742022 0.038297 4.429131 3.725406 3.687108 3.687108 4.1891513 0.736778 0.034256 3.986803 3.284282 3.250026 3.250026 4.5505832 0.727375 0.030502 3.590069 2.893197 2.862694 2.862694 4.9431986 0.713726 0.027058 3.234213 2.547545 2.520487 2.520487 5.3696881 0.695880 0.023927 2.914723 2.242770 2.218843 2.218843 5.8329741 0.674019 0.021104 2.627404 1.974489 1.953385 1.953385 6.3362320 0.648456 0.018573 2.368453 1.738570 1.719998 1.719998 6.8829095 0.619625 0.016317 2.134510 1.531203 1.514886 1.514886 7.4767540 0.588066 0.014317 1.922675 1.348926 1.334609 1.334609 8.1218335 0.554404 0.012550 1.730501 1.188648 1.176098 1.176098 8.8225697 0.519313 0.010997 1.555959 1.047642 1.036646 1.036646 ============================= 2.0 CCSD results # Total energies # With solvated electron(s) -457.32945242 # No solvated electrons -457.29878298 # VEBE (eV) 0.83456 # Umax (Bohr) 6.175926 (Ang) 3.268158 Umax_fit (Bohr) 6.272174 (Ang) 3.319090 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.260516 -0.022509 18.451229 18.168204 18.190713 18.190713 0.5748333 0.283461 -0.019899 18.737591 18.434231 18.454130 18.454130 0.6244289 0.308005 -0.016578 18.919376 18.594793 18.611371 18.611371 0.6783034 0.334159 -0.012545 18.982749 18.636045 18.648590 18.648590 0.7368261 0.361870 -0.007835 18.916592 18.546887 18.554722 18.554722 0.8003980 0.390999 -0.002522 18.713577 18.320056 18.322578 18.322578 0.8694547 0.421302 0.003278 18.371059 17.953035 17.949757 17.949757 0.9444696 0.452426 0.009411 17.891675 17.448660 17.439249 17.439249 1.0259566 0.483916 0.015692 17.283540 16.815316 16.799624 16.799624 1.1144741 0.515236 0.021909 16.559980 16.066653 16.044744 16.044744 1.2106288 0.545825 0.027843 15.738797 15.220815 15.192972 15.192972 1.3150795 0.575141 0.033279 14.841120 14.299258 14.265979 14.265979 1.4285420 0.602733 0.038017 13.890003 13.325287 13.287270 13.287270 1.5517938 0.628283 0.041891 12.908917 12.322525 12.280634 12.280634 1.6856795 0.651619 0.044782 11.920318 11.313481 11.268699 11.268699 1.8311167 0.672700 0.046622 10.944456 10.318378 10.271756 10.271756 1.9891018 0.691573 0.047409 9.998493 9.354329 9.306920 9.306920 2.1607176 0.708315 0.047200 9.096006 8.434891 8.387691 8.387691 2.3471402 0.722976 0.046111 8.246831 7.569966 7.523855 7.523855 2.5496469 0.735530 0.044296 7.457234 6.766000 6.721704 6.721704 2.7696254 0.745847 0.041932 6.730299 6.026384 5.984452 5.984452 3.0085833 0.753691 0.039195 6.066471 5.351976 5.312780 5.312780 3.2681580 0.758739 0.036247 5.464153 4.741661 4.705413 4.705413 3.5501283 0.760628 0.033221 4.920287 4.192880 4.159659 4.159659 3.8564264 0.758999 0.030220 4.430872 3.702093 3.671873 3.671873 4.1891513 0.753547 0.027315 3.991383 3.265152 3.237837 3.237837 4.5505832 0.744051 0.024555 3.597092 2.877597 2.853042 2.853042 4.9431986 0.730400 0.021967 3.243303 2.534870 2.512903 2.512903 5.3696881 0.712604 0.019569 2.925515 2.232480 2.212911 2.212911 5.8329741 0.690796 0.017365 2.639542 1.966110 1.948745 1.948745 6.3362320 0.665241 0.015358 2.381592 1.731710 1.716352 1.716352 6.8829095 0.636328 0.013545 2.148324 1.525542 1.511996 1.511996 7.4767540 0.604567 0.011919 1.936864 1.344217 1.332297 1.332297 8.1218335 0.570565 0.010471 1.744799 1.184706 1.174235 1.174235 8.8225697 0.534995 0.009191 1.570135 1.044331 1.035140 1.035140 ============================= 2.2 HF results # Total energies # With solvated electron(s) -456.10561980 # No solvated electrons -456.08813435 # VEBE (eV) 0.47580 # Umax (Bohr) 6.708773 (Ang) 3.550128 Umax_fit (Bohr) 6.570346 (Ang) 3.476876 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.235370 -0.011634 18.633936 18.386932 18.398566 18.398566 0.5748333 0.255906 -0.009194 18.927497 18.662397 18.671591 18.671591 0.6244289 0.277978 -0.006290 19.113191 18.828923 18.835213 18.835213 0.6783034 0.301659 -0.002946 19.176544 18.871939 18.874885 18.874885 0.7368261 0.326973 0.000785 19.105976 18.779788 18.779003 18.779003 0.8003980 0.353883 0.004831 18.893958 18.544906 18.540075 18.540075 0.8694547 0.382263 0.009091 18.537973 18.164801 18.155710 18.155710 0.9444696 0.411891 0.013446 18.041146 17.642701 17.629255 17.629255 1.0259566 0.442442 0.017760 17.412431 16.987749 16.969989 16.969989 1.1144741 0.473500 0.021895 16.666277 16.214672 16.192777 16.192777 1.2106288 0.504582 0.025707 15.821782 15.342907 15.317200 15.317200 1.3150795 0.535180 0.029065 14.901406 14.395291 14.366226 14.366226 1.4285420 0.564806 0.031854 13.929406 13.396454 13.364600 13.364600 1.5517938 0.593042 0.033988 12.930195 12.371141 12.337153 12.337153 1.6856795 0.619567 0.035409 11.926826 11.342668 11.307259 11.307259 1.8311167 0.644162 0.036103 10.939758 10.331699 10.295596 10.295596 1.9891018 0.666685 0.036091 9.986020 9.355427 9.319335 9.319335 2.1607176 0.687027 0.035434 9.078779 8.427186 8.391752 8.391752 2.3471402 0.705075 0.034222 8.227305 7.556452 7.522230 7.522230 2.5496469 0.720667 0.032570 7.437231 6.749134 6.716564 6.716564 2.7696254 0.733583 0.030601 6.711042 6.008060 5.977459 5.977459 3.0085833 0.743541 0.028437 6.048669 5.333565 5.305128 5.305128 3.2681580 0.750221 0.026184 5.448119 4.724082 4.697898 4.697898 3.5501283 0.753301 0.023929 4.906059 4.176687 4.152758 4.152758 3.8564264 0.752497 0.021736 4.418327 3.687566 3.665830 3.665830 4.1891513 0.747592 0.019646 3.980326 3.252380 3.232734 3.232734 4.5505832 0.738467 0.017684 3.587329 2.866545 2.848862 2.848862 4.9431986 0.725100 0.015859 3.234675 2.525434 2.509574 2.509574 5.3696881 0.707575 0.014176 2.917916 2.224517 2.210341 2.210341 5.8329741 0.686076 0.012632 2.632913 1.959469 1.946837 1.946837 6.3362320 0.660889 0.011226 2.375902 1.726239 1.715013 1.715013 6.8829095 0.632400 0.009952 2.143543 1.521095 1.511143 1.511143 7.4767540 0.601099 0.008805 1.932948 1.340654 1.331849 1.331849 8.1218335 0.567559 0.007778 1.741673 1.181893 1.174114 1.174114 8.8225697 0.532421 0.006863 1.567695 1.042137 1.035274 1.035274 ============================= 2.2 MP2 results # Total energies # With solvated electron(s) -457.28433599 # No solvated electrons -457.25228552 # VEBE (eV) 0.87214 # Umax (Bohr) 6.708773 (Ang) 3.550128 Umax_fit (Bohr) 6.823339 (Ang) 3.610754 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.224508 -0.016167 18.403355 18.162680 18.178847 18.178847 0.5748333 0.246558 -0.014725 18.690811 18.429528 18.444253 18.444253 0.6244289 0.270482 -0.012729 18.874599 18.591388 18.604117 18.604117 0.6783034 0.296342 -0.010143 18.940929 18.634444 18.644587 18.644587 0.7368261 0.324139 -0.006963 18.878690 18.547588 18.554551 18.554551 0.8003980 0.353798 -0.003216 18.680519 18.323505 18.326721 18.326721 0.8694547 0.385146 0.001035 18.343694 17.959583 17.958548 17.958548 0.9444696 0.417904 0.005681 17.870738 17.458515 17.452834 17.452834 1.0259566 0.451682 0.010583 17.269618 16.828519 16.817936 16.817936 1.1144741 0.485993 0.015567 16.553493 16.083067 16.067500 16.067500 1.2106288 0.520289 0.020442 15.739982 15.240135 15.219693 15.219693 1.3150795 0.553998 0.025011 14.850024 14.321037 14.296026 14.296026 1.4285420 0.586584 0.029086 13.906474 13.348976 13.319890 13.319890 1.5517938 0.617598 0.032507 12.932597 12.347506 12.314999 12.314999 1.6856795 0.646713 0.035156 11.950656 11.339099 11.303943 11.303943 1.8311167 0.673720 0.036961 10.980724 10.343965 10.307004 10.307004 1.9891018 0.698512 0.037907 10.039838 9.379234 9.341326 9.341326 2.1607176 0.721025 0.038033 9.141508 8.458516 8.420483 8.420483 2.3471402 0.741192 0.037424 8.295575 7.591807 7.554383 7.554383 2.5496469 0.758891 0.036201 7.508372 6.785682 6.749480 6.749480 2.7696254 0.773921 0.034504 6.783094 6.043677 6.009173 6.009173 3.0085833 0.785992 0.032474 6.120316 5.366799 5.334324 5.334324 3.2681580 0.794748 0.030243 5.518565 4.754060 4.723817 4.723817 3.5501283 0.799800 0.027919 4.974882 4.203000 4.175081 4.175081 3.8564264 0.800774 0.025586 4.485335 3.710147 3.684561 3.684561 4.1891513 0.797352 0.023302 4.045441 3.271392 3.248089 3.248089 4.5505832 0.789315 0.021107 3.650496 2.882288 2.861181 2.861181 4.9431986 0.776561 0.019024 3.295816 2.538278 2.519254 2.519254 5.3696881 0.759123 0.017068 2.976908 2.234854 2.217786 2.217786 5.8329741 0.737166 0.015247 2.689596 1.967678 1.952431 1.952431 6.3362320 0.710994 0.013567 2.430096 1.732669 1.719102 1.719102 6.8829095 0.681042 0.012031 2.195070 1.526059 1.514028 1.514028 7.4767540 0.647862 0.010638 1.981650 1.344426 1.333788 1.333788 8.1218335 0.612107 0.009385 1.787429 1.184707 1.175322 1.175322 8.8225697 0.574497 0.008267 1.610424 1.044194 1.035927 1.035927 ============================= 2.2 LDA results # Total energies # With solvated electron(s) -455.22001853 # No solvated electrons -455.15439039 # VEBE (eV) 1.78583 # Umax (Angstrom) : 3.550128 Umax_fit (Angstrom): 3.596697 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.245115 -0.029824 18.500301 18.225362 18.255186 18.255186 0.5748333 0.267791 -0.027111 18.788994 18.494092 18.521203 18.521203 0.6244289 0.292323 -0.023432 18.974850 18.659095 18.682527 18.682527 0.6783034 0.318774 -0.018751 19.044440 18.706915 18.725666 18.725666 0.7368261 0.347150 -0.013079 18.986895 18.626666 18.639745 18.639745 0.8003980 0.377369 -0.006486 18.794918 18.411063 18.417549 18.417549 0.8694547 0.409242 0.000892 18.465656 18.057306 18.056414 18.056414 0.9444696 0.442467 0.008858 18.001297 17.567688 17.558830 17.558830 1.0259566 0.476619 0.017153 17.409296 16.949830 16.932677 16.932677 1.1144741 0.511172 0.025475 16.702172 16.216475 16.191000 16.191000 1.2106288 0.545527 0.033495 15.896835 15.384803 15.351308 15.351308 1.3150795 0.579069 0.040893 15.013531 14.475355 14.434462 14.434462 1.4285420 0.611228 0.047370 14.074513 13.510655 13.463285 13.463285 1.5517938 0.641533 0.052687 13.102597 12.513751 12.461064 12.461064 1.6856795 0.669661 0.056681 12.119802 11.506822 11.450141 11.450141 1.8311167 0.695429 0.059274 11.146180 10.510025 10.450751 10.450751 1.9891018 0.718768 0.060480 10.198953 9.540665 9.480185 9.480185 2.1607176 0.739658 0.060393 9.291976 8.612712 8.552318 8.552318 2.3471402 0.758067 0.059177 8.435546 7.736656 7.677480 7.677480 2.5496469 0.773898 0.057036 7.636490 6.919628 6.862592 6.862592 2.7696254 0.786956 0.054198 6.898487 6.165729 6.111531 6.111531 3.0085833 0.796943 0.050882 6.222548 5.476487 5.425605 5.425605 3.2681580 0.803475 0.047285 5.607568 4.851378 4.804093 4.804093 3.5501283 0.806127 0.043569 5.050882 4.288324 4.244755 4.244755 3.8564264 0.804489 0.039858 4.548785 3.784153 3.744295 3.744295 4.1891513 0.798228 0.036240 4.096964 3.334976 3.298736 3.298736 4.5505832 0.787130 0.032774 3.690843 2.936488 2.903713 2.903713 4.9431986 0.771137 0.029496 3.325834 2.584194 2.554698 2.554698 5.3696881 0.750362 0.026428 2.997521 2.273587 2.247159 2.247159 5.8329741 0.725087 0.023582 2.701782 2.000276 1.976695 1.976695 6.3362320 0.695745 0.020964 2.434869 1.760087 1.739124 1.739124 6.8829095 0.662902 0.018574 2.193462 1.549134 1.530560 1.530560 7.4767540 0.627221 0.016409 1.974681 1.363868 1.347459 1.347459 8.1218335 0.589438 0.014462 1.776084 1.201108 1.186646 1.186646 8.8225697 0.550313 0.012723 1.595628 1.058038 1.045315 1.045315 ============================= 2.2 B3LYP results # Total energies # With solvated electron(s) -458.57452171 # No solvated electrons -458.52390904 # VEBE (eV) 1.37724 # Umax (Bohr) 6.708773 (Ang) 3.550128 Umax_fit (Bohr) 6.989545 (Ang) 3.698706 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.248039 -0.031929 18.545728 18.265760 18.297689 18.297689 0.5748333 0.268624 -0.028393 18.831050 18.534033 18.562426 18.562426 0.6244289 0.290611 -0.023844 19.011411 18.696956 18.720800 18.720800 0.6783034 0.314062 -0.018285 19.073165 18.740818 18.759103 18.759103 0.7368261 0.339008 -0.011764 19.005383 18.654611 18.666375 18.666375 0.8003980 0.365418 -0.004398 18.800906 18.431090 18.435488 18.435488 0.8694547 0.393192 0.003643 18.457221 18.067672 18.064029 18.064029 0.9444696 0.422143 0.012122 17.977051 17.567030 17.554908 17.554908 1.0259566 0.451992 0.020756 17.368537 16.937301 16.916545 16.916545 1.1144741 0.482381 0.029230 16.644976 16.191825 16.162595 16.162595 1.2106288 0.512888 0.037213 15.824080 15.348405 15.311192 15.311192 1.3150795 0.543067 0.044392 14.926845 14.428170 14.383778 14.383778 1.4285420 0.572498 0.050492 13.976156 13.454150 13.403658 13.403658 1.5517938 0.600831 0.055301 12.995300 12.449770 12.394469 12.394469 1.6856795 0.627821 0.058691 12.006568 11.437438 11.378747 11.378747 1.8311167 0.653319 0.060621 11.030084 10.437386 10.376765 10.376765 1.9891018 0.677255 0.061141 10.082958 9.466844 9.405703 9.405703 2.1607176 0.699578 0.060382 9.178790 8.539593 8.479211 8.479211 2.3471402 0.720205 0.058532 8.327513 7.665841 7.607309 7.607309 2.5496469 0.738973 0.055820 7.535542 6.852390 6.796570 6.796570 2.7696254 0.755618 0.052487 6.806132 6.103001 6.050514 6.050514 3.0085833 0.769770 0.048760 6.139889 5.418878 5.370118 5.370118 3.2681580 0.780972 0.044839 5.535336 4.799203 4.754364 4.754364 3.5501283 0.788721 0.040887 4.989486 4.241652 4.200765 4.200765 3.8564264 0.792520 0.037023 4.498352 3.742854 3.705832 3.705832 4.1891513 0.791934 0.033329 4.057376 3.298770 3.265442 3.265442 4.5505832 0.786632 0.029855 3.661767 2.904991 2.875136 2.875136 4.9431986 0.776423 0.026631 3.306755 2.556963 2.530333 2.530333 5.3696881 0.761274 0.023666 2.987762 2.250154 2.226488 2.226488 5.8329741 0.741314 0.020961 2.700531 1.980177 1.959216 1.959216 6.3362320 0.716836 0.018512 2.441207 1.742883 1.724371 1.724371 6.8829095 0.688279 0.016308 2.206394 1.534423 1.518115 1.518115 7.4767540 0.656214 0.014338 1.993173 1.351296 1.336959 1.336959 8.1218335 0.621316 0.012585 1.799095 1.190364 1.177779 1.177779 8.8225697 0.584327 0.011035 1.622146 1.048854 1.037819 1.037819 ============================= 2.2 BHLYP results # Total energies # With solvated electron(s) -458.29948923 # No solvated electrons -458.25835599 # VEBE (eV) 1.11929 # Umax (Angstrom) : 3.856426 Umax_fit (Angstrom): 3.894350 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.248696 -0.030056 18.593594 18.314842 18.344898 18.344898 0.5748333 0.268515 -0.026182 18.879927 18.585230 18.611412 18.611412 0.6244289 0.289605 -0.021341 19.059813 18.748867 18.770208 18.770208 0.6783034 0.312039 -0.015556 19.119336 18.791741 18.807297 18.807297 0.7368261 0.335861 -0.008902 19.047389 18.702626 18.711528 18.711528 0.8003980 0.361067 -0.001511 18.836759 18.474181 18.475692 18.475692 0.8694547 0.387589 0.006431 18.485039 18.103881 18.097450 18.097450 0.9444696 0.415276 0.014684 17.995219 17.594627 17.579943 17.579943 1.0259566 0.443893 0.022969 17.375869 16.954945 16.931976 16.931976 1.1144741 0.473122 0.030986 16.640838 16.198702 16.167716 16.167716 1.2106288 0.502584 0.038425 15.808471 15.344312 15.305887 15.305887 1.3150795 0.531868 0.045003 14.900404 14.413539 14.368536 14.368536 1.4285420 0.560576 0.050474 13.940105 13.430003 13.379529 13.379529 1.5517938 0.588363 0.054659 12.951318 12.417614 12.362955 12.362955 1.6856795 0.614968 0.057456 11.956625 11.399113 11.341657 11.341657 1.8311167 0.640206 0.058849 10.976246 10.394889 10.336040 10.336040 1.9891018 0.663951 0.058906 10.027202 9.422157 9.363251 9.363251 2.1607176 0.686086 0.057765 9.122850 8.494529 8.436764 8.436764 2.3471402 0.706455 0.055620 8.272775 7.621941 7.566320 7.566320 2.5496469 0.724837 0.052699 7.482997 6.810860 6.758161 6.758161 2.7696254 0.740918 0.049235 6.756380 6.064697 6.015462 6.015462 3.0085833 0.754305 0.045450 6.093184 5.384329 5.338879 5.338879 3.2681580 0.764544 0.041535 5.491661 4.768652 4.727117 4.727117 3.5501283 0.771164 0.037642 4.948632 4.215110 4.177468 4.177468 3.8564264 0.773721 0.033883 4.459999 3.720160 3.686277 3.686277 4.1891513 0.771854 0.030331 4.021164 3.279641 3.249310 3.249310 4.5505832 0.765310 0.027030 3.627352 2.889072 2.862042 2.862042 4.9431986 0.753976 0.023998 3.273840 2.543863 2.519865 2.519865 5.3696881 0.737883 0.021241 2.956120 2.239479 2.218238 2.218238 5.8329741 0.717209 0.018751 2.670007 1.971550 1.952799 1.952799 6.3362320 0.692274 0.016517 2.411716 1.735959 1.719442 1.719442 6.8829095 0.663528 0.014523 2.177906 1.528902 1.514379 1.514379 7.4767540 0.631536 0.012752 1.965702 1.346918 1.334166 1.334166 8.1218335 0.596958 0.011186 1.772686 1.186913 1.175727 1.175727 8.8225697 0.560512 0.009806 1.596860 1.046153 1.036348 1.036348 ============================= 2.4 HF results # Total energies # With solvated electron(s) -456.10809631 # No solvated electrons -456.09049106 # VEBE (eV) 0.47906 # Umax (Bohr) 7.287593 (Ang) 3.856426 Umax_fit (Bohr) 7.255445 (Ang) 3.839415 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.202957 -0.008248 18.600914 18.389709 18.397957 18.397957 0.5748333 0.221710 -0.006441 18.892588 18.664437 18.670878 18.670878 0.6244289 0.242056 -0.004271 19.076447 18.830120 18.834391 18.834391 0.6783034 0.264102 -0.001750 19.138051 18.872199 18.873949 18.873949 0.7368261 0.287918 0.001091 19.065861 18.779034 18.777943 18.777943 0.8003980 0.313529 0.004201 18.852406 18.543078 18.538877 18.538877 0.8694547 0.340886 0.007512 18.495237 18.161863 18.154351 18.154351 0.9444696 0.369858 0.010933 17.997564 17.638639 17.627706 17.627706 1.0259566 0.400223 0.014363 17.368439 16.982579 16.968216 16.968216 1.1144741 0.431668 0.017687 16.622418 16.208437 16.190750 16.190750 1.2106288 0.463803 0.020790 15.778704 15.335691 15.314901 15.314901 1.3150795 0.496188 0.023558 14.859852 14.387222 14.363664 14.363664 1.4285420 0.528361 0.025889 13.890181 13.387709 13.361820 13.361820 1.5517938 0.559882 0.027703 12.894120 12.361941 12.334238 12.334238 1.6856795 0.590362 0.028943 11.894684 11.333265 11.304322 11.304322 1.8311167 0.619481 0.029591 10.912241 10.322351 10.292760 10.292760 1.9891018 0.646971 0.029659 9.963681 9.346369 9.316710 9.316710 2.1607176 0.672595 0.029193 9.062013 8.418611 8.389418 8.389418 2.3471402 0.696110 0.028268 8.216339 7.548497 7.520229 7.520229 2.5496469 0.717234 0.026975 7.432139 6.741880 6.714906 6.714906 2.7696254 0.735633 0.025413 6.711763 6.001543 5.976130 5.976130 3.0085833 0.750926 0.023682 6.055027 5.327784 5.304101 5.304101 3.2681580 0.762704 0.021870 5.459842 4.719008 4.697139 4.697139 3.5501283 0.770566 0.020047 4.922792 4.172273 4.152226 4.152226 3.8564264 0.774160 0.018268 4.439640 3.683748 3.665481 3.665481 4.1891513 0.773208 0.016566 4.005728 3.249085 3.232519 3.232519 4.5505832 0.767541 0.014961 3.616275 2.863695 2.848734 2.848734 4.9431986 0.757102 0.013463 3.266592 2.522953 2.509490 2.509490 5.3696881 0.741955 0.012075 2.952221 2.222341 2.210266 2.210266 5.8329741 0.722279 0.010796 2.669029 1.957547 1.946751 1.946751 6.3362320 0.698365 0.009624 2.413274 1.724533 1.714909 1.714909 6.8829095 0.670618 0.008556 2.181643 1.519582 1.511026 1.511026 7.4767540 0.639544 0.007590 1.971274 1.339321 1.331731 1.331731 8.1218335 0.605743 0.006720 1.779752 1.180729 1.174009 1.174009 8.8225697 0.569888 0.005942 1.605080 1.041134 1.035192 1.035192 ============================= 2.4 MP2 results # Total energies # With solvated electron(s) -457.28386541 # No solvated electrons -457.25379041 # VEBE (eV) 0.81838 # Umax (Bohr) 7.287593 (Ang) 3.856426 Umax_fit (Bohr) 7.410491 (Ang) 3.921461 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.195858 -0.012498 18.374220 18.165864 18.178362 18.178362 0.5748333 0.215965 -0.011422 18.659575 18.432188 18.443610 18.443610 0.6244289 0.237952 -0.009893 18.841249 18.593404 18.603297 18.603297 0.6783034 0.261916 -0.007876 18.905486 18.635694 18.643570 18.643570 0.7368261 0.287912 -0.005356 18.841224 18.547956 18.553312 18.553312 0.8003980 0.315929 -0.002349 18.641161 18.322883 18.325232 18.325232 0.8694547 0.345880 0.001097 18.302655 17.957872 17.956775 17.956775 0.9444696 0.377584 0.004903 17.828322 17.455641 17.450738 17.450738 1.0259566 0.410759 0.008954 17.226239 16.824434 16.815480 16.815480 1.1144741 0.445034 0.013105 16.509689 16.077760 16.064655 16.064655 1.2106288 0.479958 0.017196 15.696411 15.233649 15.216453 15.216453 1.3150795 0.515035 0.021056 14.807455 14.313476 14.292420 14.292420 1.4285420 0.549760 0.024519 13.865754 13.340513 13.315994 13.315994 1.5517938 0.583666 0.027445 12.894602 12.338381 12.310936 12.310936 1.6856795 0.616354 0.029726 11.916224 11.329596 11.299870 11.299870 1.8311167 0.647514 0.031299 10.950598 10.334383 10.303084 10.303084 1.9891018 0.676909 0.032148 10.014612 9.369852 9.337703 9.337703 2.1607176 0.704344 0.032308 9.121600 8.449563 8.417255 8.417255 2.3471402 0.729623 0.031848 8.281225 7.583449 7.551601 7.551601 2.5496469 0.752502 0.030868 7.499653 6.778020 6.747151 6.747151 2.7696254 0.772670 0.029485 6.779944 6.036759 6.007274 6.007274 3.0085833 0.789743 0.027817 6.122560 5.360634 5.332817 5.332817 3.2681580 0.803283 0.025971 5.525938 4.748626 4.722656 4.722656 3.5501283 0.812828 0.024039 4.987045 4.198257 4.174217 4.174217 3.8564264 0.817943 0.022093 4.501883 3.706034 3.683941 3.683941 4.1891513 0.818255 0.020183 4.065912 3.267840 3.247657 3.247657 4.5505832 0.813499 0.018340 3.674382 2.879222 2.860883 2.860883 4.9431986 0.803539 0.016584 3.322578 2.535623 2.519039 2.519039 5.3696881 0.788382 0.014928 3.005997 2.232543 2.217615 2.217615 5.8329741 0.768189 0.013379 2.720466 1.965656 1.952277 1.952277 6.3362320 0.743265 0.011942 2.462217 1.730895 1.718953 1.718953 6.8829095 0.714055 0.010621 2.227939 1.524504 1.513883 1.513883 7.4767540 0.681135 0.009416 2.014789 1.343071 1.333654 1.333654 8.1218335 0.645180 0.008327 1.820390 1.183537 1.175210 1.175210 8.8225697 0.606945 0.007351 1.642791 1.043196 1.035845 1.035845 ============================= 2.4 LDA results # Total energies # With solvated electron(s) -455.21599516 # No solvated electrons -455.15486707 # VEBE (eV) 1.66338 # Umax (Angstrom) : 3.856426 Umax_fit (Angstrom): 3.893207 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.214124 -0.026593 18.471671 18.230954 18.257547 18.257547 0.5748333 0.234999 -0.024414 18.758389 18.498976 18.523390 18.523390 0.6244289 0.257776 -0.021374 18.942222 18.663072 18.684446 18.684446 0.6783034 0.282556 -0.017424 19.009763 18.709783 18.727207 18.727207 0.7368261 0.309389 -0.012562 18.950172 18.628221 18.640783 18.640783 0.8003980 0.338253 -0.006835 18.756201 18.411113 18.417948 18.417948 0.8694547 0.369038 -0.000350 18.425064 18.055676 18.056026 18.056026 0.9444696 0.401532 0.006724 17.959038 17.564230 17.557506 17.557506 1.0259566 0.435413 0.014162 17.365693 16.944442 16.930280 16.930280 1.1144741 0.470264 0.021694 16.657683 16.209113 16.187419 16.187419 1.2106288 0.505584 0.029021 15.852069 15.375506 15.346485 15.346485 1.3150795 0.540825 0.035837 14.969245 14.464257 14.428420 14.428420 1.4285420 0.575442 0.041863 14.031585 13.498006 13.456143 13.456143 1.5517938 0.608936 0.046863 13.061980 12.499907 12.453044 12.453044 1.6856795 0.640899 0.050669 12.082450 11.492220 11.441551 11.441551 1.8311167 0.671039 0.053199 11.112978 10.495138 10.441939 10.441939 1.9891018 0.699159 0.054451 10.170653 9.525945 9.471494 9.471494 2.1607176 0.725120 0.054505 9.269163 8.598549 8.544044 8.544044 2.3471402 0.748779 0.053504 8.418621 7.723347 7.669842 7.669842 2.5496469 0.769941 0.051633 7.625679 6.907371 6.855738 6.855738 2.7696254 0.788322 0.049097 6.893863 6.154638 6.105541 6.105541 3.0085833 0.803543 0.046100 6.224051 5.466608 5.420508 5.420508 3.2681580 0.815144 0.042827 5.615017 4.842700 4.799873 4.799873 3.5501283 0.822627 0.039434 5.063989 4.280795 4.241362 4.241362 3.8564264 0.825507 0.036039 4.567157 3.777688 3.741649 3.741649 4.1891513 0.823373 0.032729 4.120110 3.329466 3.296737 3.296737 4.5505832 0.815937 0.029562 3.718185 2.931809 2.902248 2.902248 4.9431986 0.803076 0.026572 3.356728 2.580224 2.553652 2.553652 5.3696881 0.784854 0.023781 3.031284 2.270211 2.246431 2.246431 5.8329741 0.761518 0.021197 2.737717 1.997397 1.976200 1.976200 6.3362320 0.733491 0.018826 2.472292 1.757627 1.738801 1.738801 6.8829095 0.701346 0.016666 2.231717 1.547037 1.530371 1.530371 7.4767540 0.665774 0.014713 2.013155 1.362094 1.347382 1.347382 8.1218335 0.627550 0.012959 1.814217 1.199626 1.186667 1.186667 8.8225697 0.587490 0.011394 1.632915 1.056818 1.045425 1.045425 ============================= 2.4 B3LYP results # Total energies # With solvated electron(s) -458.57330203 # No solvated electrons -458.52590800 # VEBE (eV) 1.28966 # Umax (Bohr) 7.916352 (Ang) 4.189151 Umax_fit (Bohr) 7.619771 (Ang) 4.032207 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.218578 -0.028277 18.515938 18.269083 18.297360 18.297360 0.5748333 0.237509 -0.025318 18.799464 18.536637 18.561955 18.561955 0.6244289 0.257878 -0.021461 18.978043 18.698704 18.720165 18.720165 0.6783034 0.279782 -0.016691 19.038053 18.741580 18.758271 18.758271 0.7368261 0.303286 -0.011046 18.968595 18.654263 18.665309 18.665309 0.8003980 0.328417 -0.004613 18.762552 18.429522 18.434135 18.434135 0.8694547 0.355140 0.002461 18.417468 18.064789 18.062328 18.062328 0.9444696 0.383354 0.009976 17.936138 17.562760 17.552784 17.552784 1.0259566 0.412879 0.017683 17.326797 16.931601 16.913918 16.913918 1.1144741 0.443455 0.025300 16.602847 16.184692 16.159392 16.159392 1.2106288 0.474755 0.032527 15.782120 15.339892 15.307365 15.307365 1.3150795 0.506405 0.039076 14.885728 14.418399 14.379323 14.379323 1.4285420 0.538013 0.044687 13.936647 13.443321 13.398634 13.398634 1.5517938 0.569208 0.049156 12.958212 12.438160 12.389004 12.389004 1.6856795 0.599675 0.052354 11.972704 11.425383 11.373029 11.373029 1.8311167 0.629166 0.054234 11.000173 10.425241 10.371007 10.371007 1.9891018 0.657495 0.054832 10.057608 9.454945 9.400113 9.400113 2.1607176 0.684498 0.054259 9.158459 8.528219 8.473961 8.473961 2.3471402 0.709988 0.052682 8.312504 7.655197 7.602515 7.602515 2.5496469 0.733714 0.050304 7.526014 6.842604 6.792300 6.792300 2.7696254 0.755330 0.047343 6.802124 6.094137 6.046794 6.046794 3.0085833 0.774395 0.044006 6.141340 5.410950 5.366945 5.366945 3.2681580 0.790389 0.040478 5.542101 4.792190 4.751713 4.751713 3.5501283 0.802747 0.036909 5.001343 4.235505 4.198596 4.198596 3.8564264 0.810910 0.033414 4.515000 3.737504 3.704090 3.704090 4.1891513 0.814376 0.030071 4.078437 3.294133 3.264062 3.264062 4.5505832 0.812748 0.026929 3.686795 2.900976 2.874047 2.874047 4.9431986 0.805772 0.024013 3.335239 2.553479 2.529467 2.529467 5.3696881 0.793362 0.021334 3.019148 2.247120 2.225785 2.225785 5.8329741 0.775608 0.018893 2.734239 1.977524 1.958631 1.958631 6.3362320 0.752775 0.016684 2.476650 1.740560 1.723875 1.723875 6.8829095 0.725293 0.014698 2.242990 1.532395 1.517697 1.517697 7.4767540 0.693739 0.012923 2.030355 1.349538 1.336616 1.336616 8.1218335 0.658807 0.011344 1.836321 1.188859 1.177514 1.177514 8.8225697 0.621272 0.009948 1.658907 1.047583 1.037635 1.037635 ============================= 2.4 BHLYP results # Total energies # With solvated electron(s) -458.29865630 # No solvated electrons -458.26034916 # VEBE (eV) 1.04239 # Umax (Angstrom) : 4.189151 Umax_fit (Angstrom): 4.187234 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.217507 -0.026188 18.562263 18.318568 18.344756 18.344756 0.5748333 0.235667 -0.022974 18.846801 18.588160 18.611134 18.611134 0.6244289 0.255156 -0.018911 19.024927 18.750860 18.769771 18.769771 0.6783034 0.276078 -0.014008 19.082750 18.792664 18.806672 18.806672 0.7368261 0.298519 -0.008322 19.009198 18.702357 18.710679 18.710679 0.8003980 0.322527 -0.001955 18.797103 18.472621 18.474576 18.474576 0.8694547 0.348102 0.004936 18.444117 18.100951 18.096015 18.096015 0.9444696 0.375176 0.012150 17.953303 17.590277 17.578127 17.578127 1.0259566 0.403606 0.019444 17.333323 16.949161 16.929717 16.929717 1.1144741 0.433174 0.026552 16.598133 16.191511 16.164959 16.164959 1.2106288 0.463587 0.033200 15.766186 15.335799 15.302599 15.302599 1.3150795 0.494501 0.039126 14.859226 14.403851 14.364725 14.364725 1.4285420 0.525542 0.044103 13.900797 13.419358 13.375255 13.375255 1.5517938 0.556346 0.047960 12.914683 12.406297 12.358337 12.358337 1.6856795 0.586584 0.050591 11.923445 11.387452 11.336861 11.336861 1.8311167 0.615977 0.051973 10.947229 10.383225 10.331252 10.331252 1.9891018 0.644288 0.052156 10.002935 9.410804 9.358648 9.358648 2.1607176 0.671288 0.051258 9.103774 8.483744 8.432486 8.432486 2.3471402 0.696721 0.049448 8.259181 7.611908 7.562461 7.562461 2.5496469 0.720268 0.046924 7.475035 6.801691 6.754767 6.754767 2.7696254 0.741533 0.043895 6.754078 6.056440 6.012545 6.012545 3.0085833 0.760042 0.040559 6.096469 5.376986 5.336427 5.336427 3.2681580 0.775270 0.037090 5.500369 4.762190 4.725100 4.725100 3.5501283 0.786675 0.033629 4.962519 4.209473 4.175844 4.175844 3.8564264 0.793746 0.030278 4.478739 3.715271 3.684993 3.684993 4.1891513 0.796051 0.027107 4.044357 3.275414 3.248306 3.248306 4.5505832 0.793270 0.024159 3.654526 2.885414 2.861255 2.861255 4.9431986 0.785231 0.021451 3.304466 2.540685 2.519235 2.519235 5.3696881 0.771915 0.018988 2.989629 2.236702 2.217714 2.217714 5.8329741 0.753465 0.016764 2.705812 1.969111 1.952346 1.952346 6.3362320 0.730182 0.014770 2.449224 1.733811 1.719042 1.719042 6.8829095 0.702510 0.012989 2.216533 1.527013 1.514024 1.514024 7.4767540 0.671021 0.011408 2.004881 1.345268 1.333860 1.333860 8.1218335 0.636395 0.010009 1.811873 1.185487 1.175478 1.175478 8.8225697 0.599383 0.008776 1.635544 1.044936 1.036161 1.036161 ============================= 2.6 HF results # Total energies # With solvated electron(s) -456.10922559 # No solvated electrons -456.09208700 # VEBE (eV) 0.46636 # Umax (Bohr) 7.916352 (Ang) 4.189151 Umax_fit (Bohr) 7.898570 (Ang) 4.179742 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.176411 -0.005931 18.574223 18.391881 18.397812 18.397812 0.5748333 0.193466 -0.004581 18.864164 18.666117 18.670698 18.670698 0.6244289 0.212101 -0.002943 19.046281 18.831237 18.834180 18.834180 0.6783034 0.232441 -0.001020 19.106151 18.872690 18.873710 18.873710 0.7368261 0.254591 0.001172 19.032264 18.778845 18.777673 18.777673 0.8003980 0.278611 0.003599 18.817180 18.542168 18.538569 18.538569 0.8694547 0.304511 0.006211 18.458499 18.160199 18.153988 18.153988 0.9444696 0.332228 0.008941 17.959490 17.636203 17.627262 17.627262 1.0259566 0.361625 0.011712 17.329276 16.979363 16.967651 16.967651 1.1144741 0.392484 0.014432 16.582501 16.204449 16.190017 16.190017 1.2106288 0.424510 0.017003 15.738464 15.330957 15.313954 15.313954 1.3150795 0.457351 0.019330 14.819815 14.381794 14.362464 14.362464 1.4285420 0.490614 0.021320 13.850964 13.381670 13.360350 13.360350 1.5517938 0.523895 0.022898 12.856407 12.355410 12.332512 12.332512 1.6856795 0.556805 0.024011 11.859189 11.326395 11.302384 11.302384 1.8311167 0.588983 0.024632 10.879669 10.315318 10.290686 10.290686 1.9891018 0.620100 0.024767 9.934691 9.339357 9.314591 9.314591 2.1607176 0.649837 0.024451 9.037181 8.411795 8.387344 8.387344 2.3471402 0.677860 0.023743 8.196140 7.542023 7.518280 7.518280 2.5496469 0.703793 0.022719 7.416934 6.735860 6.713142 6.713142 2.7696254 0.727204 0.021460 6.701796 5.996052 5.974592 5.974592 3.0085833 0.747611 0.020049 6.050424 5.322862 5.302812 5.302812 3.2681580 0.764507 0.018560 5.460611 4.714665 4.696104 4.696104 3.5501283 0.777390 0.017054 4.928828 4.168492 4.151439 4.151439 3.8564264 0.785807 0.015576 4.450724 3.680493 3.664917 3.664917 4.1891513 0.789390 0.014157 4.021534 3.246301 3.232144 3.232144 4.5505832 0.787883 0.012816 3.636386 2.861318 2.848503 2.848503 4.9431986 0.781161 0.011560 3.290517 2.520917 2.509357 2.509357 5.3696881 0.769233 0.010394 2.979420 2.220582 2.210188 2.210188 5.8329741 0.752243 0.009317 2.698937 1.956011 1.946694 1.946694 6.3362320 0.730466 0.008326 2.445320 1.723181 1.714854 1.714854 6.8829095 0.704301 0.007421 2.215266 1.518386 1.510965 1.510965 7.4767540 0.674262 0.006599 2.005929 1.338266 1.331667 1.331667 8.1218335 0.640963 0.005856 1.814915 1.179807 1.173952 1.173952 8.8225697 0.605098 0.005187 1.640251 1.040340 1.035153 1.035153 ============================= 2.6 MP2 results # Total energies # With solvated electron(s) -457.28257947 # No solvated electrons -457.25469314 # VEBE (eV) 0.75883 # Umax (Bohr) 7.916352 (Ang) 4.189151 Umax_fit (Bohr) 7.989823 (Ang) 4.228031 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.171981 -0.009881 18.350468 18.168606 18.178487 18.178487 0.5748333 0.190263 -0.009072 18.633935 18.434600 18.443672 18.443672 0.6244289 0.210373 -0.007888 18.813662 18.595401 18.603289 18.603289 0.6783034 0.232430 -0.006292 18.875913 18.637191 18.643483 18.643483 0.7368261 0.256523 -0.004266 18.809656 18.548867 18.553133 18.553133 0.8003980 0.282686 -0.001819 18.607629 18.323124 18.324943 18.324943 0.8694547 0.310892 0.001018 18.267240 17.957366 17.956348 17.956348 0.9444696 0.341037 0.004182 17.791173 17.454318 17.450136 17.450136 1.0259566 0.372929 0.007577 17.187589 16.822237 16.814660 16.814660 1.1144741 0.406296 0.011088 16.469863 16.074655 16.063567 16.063567 1.2106288 0.440792 0.014574 15.655844 15.229626 15.215052 15.215052 1.3150795 0.476013 0.017888 14.766690 14.308565 14.290677 14.290677 1.4285420 0.511527 0.020884 13.825434 13.334791 13.313907 13.313907 1.5517938 0.546903 0.023434 12.855444 12.331975 12.308541 12.308541 1.6856795 0.581744 0.025440 11.878985 11.322681 11.297241 11.297241 1.8311167 0.615697 0.026845 10.916022 10.327170 10.300325 10.300325 1.9891018 0.648460 0.027630 9.983391 9.362561 9.334931 9.334931 2.1607176 0.679750 0.027821 9.094333 8.442404 8.414583 8.414583 2.3471402 0.709279 0.027478 8.258400 7.576600 7.549121 7.549121 2.5496469 0.736707 0.026685 7.481636 6.771615 6.744929 6.744929 2.7696254 0.761628 0.025539 6.766978 6.030890 6.005350 6.005350 3.0085833 0.783563 0.024141 6.114772 5.355350 5.331209 5.331209 3.2681580 0.801979 0.022582 5.523344 4.743947 4.721365 4.721365 3.5501283 0.816325 0.020942 4.989554 4.194171 4.173228 4.173228 3.8564264 0.826072 0.019283 4.509297 3.702508 3.683225 3.683225 4.1891513 0.830762 0.017649 4.077935 3.264822 3.247173 3.247173 4.5505832 0.830047 0.016070 3.690626 2.876649 2.860579 2.860579 4.9431986 0.823721 0.014563 3.342584 2.533426 2.518863 2.518863 5.3696881 0.811736 0.013139 3.029253 2.230656 2.217517 2.217517 5.8329741 0.794209 0.011804 2.746428 1.964023 1.952219 1.952219 6.3362320 0.771423 0.010562 2.490331 1.729470 1.718908 1.718908 6.8829095 0.743814 0.009416 2.257655 1.523258 1.513841 1.513841 7.4767540 0.711958 0.008368 2.045573 1.341983 1.333615 1.333615 8.1218335 0.676547 0.007417 1.851727 1.182597 1.175180 1.175180 8.8225697 0.638359 0.006560 1.674193 1.042394 1.035834 1.035834 ============================= 2.6 LDA results # Total energies # With solvated electron(s) -455.21198827 # No solvated electrons -455.15538316 # VEBE (eV) 1.54030 # Umax (Angstrom) : 4.189151 Umax_fit (Angstrom): 4.187348 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.189303 -0.024150 18.448843 18.235390 18.259540 18.259540 0.5748333 0.208494 -0.022362 18.733830 18.502974 18.525336 18.525336 0.6244289 0.229561 -0.019794 18.915854 18.666499 18.686293 18.686293 0.6783034 0.252624 -0.016395 18.981516 18.712497 18.728892 18.728892 0.7368261 0.277758 -0.012152 18.919992 18.630082 18.642234 18.642234 0.8003980 0.304980 -0.007098 18.724059 18.411981 18.419079 18.419079 0.8694547 0.334231 -0.001320 18.390970 18.055419 18.056739 18.056739 0.9444696 0.365365 0.005037 17.923058 17.562730 17.557693 17.557693 1.0259566 0.398146 0.011775 17.327970 16.941599 16.929824 16.929824 1.1144741 0.432250 0.018652 16.618455 16.204857 16.186205 16.186205 1.2106288 0.467278 0.025394 15.811692 15.369808 15.344414 15.344414 1.3150795 0.502780 0.031719 14.928208 14.457147 14.425428 14.425428 1.4285420 0.538282 0.037361 13.990506 13.489585 13.452224 13.452224 1.5517938 0.573330 0.042092 13.021593 12.490355 12.448263 12.448263 1.6856795 0.607512 0.045745 12.043564 11.481797 11.436052 11.436052 1.8311167 0.640494 0.048230 11.076427 10.484163 10.435933 10.435933 1.9891018 0.672010 0.049533 10.137242 9.514764 9.465232 9.465232 2.1607176 0.701842 0.049717 9.239624 8.587499 8.537782 8.537782 2.3471402 0.729766 0.048907 8.393582 7.712723 7.663816 7.663816 2.5496469 0.755509 0.047268 7.605650 6.897409 6.850141 6.850141 2.7696254 0.778709 0.044986 6.879225 6.145502 6.100515 6.100515 3.0085833 0.798907 0.042252 6.215053 5.458399 5.416146 5.416146 3.2681580 0.815559 0.039240 5.611778 4.835460 4.796220 4.796220 3.5501283 0.828073 0.036098 5.066490 4.274516 4.238418 4.238418 3.8564264 0.835866 0.032945 4.575241 3.772321 3.739375 3.739375 4.1891513 0.838420 0.029868 4.133481 3.324929 3.295061 3.295061 4.5505832 0.835342 0.026925 3.736419 2.928001 2.901076 2.901076 4.9431986 0.826411 0.024153 3.379293 2.577035 2.552882 2.552882 5.3696881 0.811601 0.021572 3.057562 2.267534 2.245961 2.245961 5.8329741 0.791096 0.019192 2.767041 1.995138 1.975945 1.975945 6.3362320 0.765278 0.017016 2.503974 1.755711 1.738696 1.738696 6.8829095 0.734704 0.015040 2.265074 1.545410 1.530370 1.530370 7.4767540 0.700073 0.013259 2.047533 1.360720 1.347461 1.347461 8.1218335 0.662186 0.011664 1.849001 1.198479 1.186815 1.186815 8.8225697 0.621905 0.010244 1.667542 1.055881 1.045637 1.045637 ============================= 2.6 B3LYP results # Total energies # With solvated electron(s) -458.57145371 # No solvated electrons -458.52738701 # VEBE (eV) 1.19912 # Umax (Bohr) 7.916352 (Ang) 4.189151 Umax_fit (Bohr) 8.229061 (Ang) 4.354630 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.194449 -0.025342 18.491801 18.272010 18.297352 18.297352 0.5748333 0.211837 -0.022827 18.773741 18.539077 18.561904 18.561904 0.6244289 0.230646 -0.019505 18.950713 18.700562 18.720067 18.720067 0.6783034 0.250984 -0.015358 19.009103 18.742761 18.758119 18.758119 0.7368261 0.272939 -0.010410 18.938028 18.654679 18.665089 18.665089 0.8003980 0.296571 -0.004732 18.730394 18.429091 18.433823 18.433823 0.8694547 0.321890 0.001551 18.383777 18.063438 18.061887 18.061887 0.9444696 0.348853 0.008266 17.901014 17.560427 17.552161 17.552161 1.0259566 0.377355 0.015194 17.290398 16.928237 16.913043 16.913043 1.1144741 0.407223 0.022081 16.565409 16.180267 16.158186 16.158186 1.2106288 0.438225 0.028659 15.743971 15.334405 15.305746 15.305746 1.3150795 0.470075 0.034659 14.847300 14.411884 14.377225 14.377225 1.4285420 0.502453 0.039839 13.898478 13.435864 13.396025 13.396025 1.5517938 0.535031 0.044009 12.920929 12.429907 12.385898 12.385898 1.6856795 0.567495 0.047038 11.936992 11.416535 11.369497 11.369497 1.8311167 0.599561 0.048872 10.966732 10.416043 10.367171 10.367171 1.9891018 0.630984 0.049537 10.027110 9.445663 9.396126 9.396126 2.1607176 0.661526 0.049125 9.131509 8.519107 8.469982 8.469982 2.3471402 0.690930 0.047782 8.289622 7.646475 7.598692 7.598692 2.5496469 0.718872 0.045691 7.507624 6.834442 6.788752 6.788752 2.7696254 0.744939 0.043046 6.788546 6.086653 6.043607 6.043607 3.0085833 0.768621 0.040038 6.132794 5.404211 5.364173 5.364173 3.2681580 0.789326 0.036837 5.538707 4.786218 4.749381 4.749381 3.5501283 0.806413 0.033585 5.003114 4.230287 4.196701 4.196701 3.8564264 0.819239 0.030392 4.521843 3.732996 3.702604 3.702604 4.1891513 0.827212 0.027332 4.090149 3.290269 3.262937 3.262937 4.5505832 0.829843 0.024456 3.703063 2.897676 2.873220 2.873220 4.9431986 0.826788 0.021789 3.355658 2.550659 2.528870 2.528870 5.3696881 0.817878 0.019343 3.043232 2.244697 2.225354 2.225354 5.8329741 0.803135 0.017118 2.761446 1.975429 1.958311 1.958311 6.3362320 0.782774 0.015109 2.506404 1.738739 1.723631 1.723631 6.8829095 0.757193 0.013305 2.274699 1.530811 1.517506 1.517506 7.4767540 0.726954 0.011694 2.063427 1.348167 1.336473 1.336473 8.1218335 0.692757 0.010264 1.870178 1.187686 1.177422 1.177422 8.8225697 0.655397 0.008999 1.692995 1.046598 1.037598 1.037598 ============================= 2.6 BHLYP results # Total energies # With solvated electron(s) -458.29714689 # No solvated electrons -458.26183551 # VEBE (eV) 0.96087 # Umax (Angstrom) : 4.550583 Umax_fit (Angstrom): 4.481964 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.191940 -0.023068 18.536779 18.321771 18.344839 18.344839 0.5748333 0.208543 -0.020362 18.819716 18.590811 18.611173 18.611173 0.6244289 0.226470 -0.016906 18.996231 18.752855 18.769761 18.769761 0.6783034 0.245842 -0.012701 19.052449 18.793906 18.806607 18.806607 0.7368261 0.266767 -0.007786 18.977313 18.702760 18.710546 18.710546 0.8003980 0.289327 -0.002246 18.763681 18.472108 18.474354 18.474354 0.8694547 0.313569 0.003788 18.409240 18.099459 18.095671 18.095671 0.9444696 0.339481 0.010143 17.917099 17.587761 17.577618 17.577618 1.0259566 0.366997 0.016609 17.295981 16.945593 16.928984 16.928984 1.1144741 0.395980 0.022949 16.559918 16.186887 16.163938 16.163938 1.2106288 0.426231 0.028920 15.727455 15.330144 15.301224 15.301224 1.3150795 0.457488 0.034282 14.820433 14.397227 14.362945 14.362945 1.4285420 0.489449 0.038828 13.862496 13.411875 13.373047 13.373047 1.5517938 0.521784 0.042392 12.877505 12.398113 12.355721 12.355721 1.6856795 0.554168 0.044872 11.888070 11.378774 11.333902 11.333902 1.8311167 0.586291 0.046237 10.914346 10.374292 10.328055 10.328055 1.9891018 0.617857 0.046523 9.973201 9.401867 9.355344 9.355344 2.1607176 0.648570 0.045827 9.077780 8.475037 8.429210 8.429210 2.3471402 0.678103 0.044297 8.237436 7.603630 7.559333 7.559333 2.5496469 0.706066 0.042108 7.457949 6.793991 6.751883 6.751883 2.7696254 0.731987 0.039444 6.741960 6.049418 6.009974 6.009974 3.0085833 0.755318 0.036484 6.089526 5.370692 5.334208 5.334208 3.2681580 0.775453 0.033387 5.498703 4.756637 4.723250 4.723250 3.5501283 0.791767 0.030281 4.966123 4.204638 4.174357 4.174357 3.8564264 0.803657 0.027265 4.487498 3.711106 3.683841 3.683841 4.1891513 0.810597 0.024406 4.058042 3.271851 3.247445 3.247445 4.5505832 0.812174 0.021744 3.672804 2.882373 2.860629 2.860629 4.9431986 0.808125 0.019299 3.326910 2.538084 2.518785 2.518785 5.3696881 0.798354 0.017077 3.015739 2.234462 2.217385 2.217385 5.8329741 0.782943 0.015073 2.735035 1.967166 1.952092 1.952092 6.3362320 0.762146 0.013277 2.480979 1.732110 1.718833 1.718833 6.8829095 0.736379 0.011676 2.250225 1.525522 1.513846 1.513846 7.4767540 0.706208 0.010255 2.039919 1.343967 1.333712 1.333712 8.1218335 0.672314 0.008998 1.847678 1.184363 1.175365 1.175365 8.8225697 0.635470 0.007890 1.671560 1.043980 1.036090 1.036090 ============================= 2.8 HF results # Total energies # With solvated electron(s) -456.10955480 # No solvated electrons -456.09322227 # VEBE (eV) 0.44443 # Umax (Bohr) 8.599359 (Ang) 4.550583 Umax_fit (Bohr) 8.524049 (Ang) 4.510731 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.154681 -0.004315 18.552485 18.393489 18.397804 18.397804 0.5748333 0.170190 -0.003299 18.840876 18.667387 18.670686 18.670686 0.6244289 0.187229 -0.002050 19.021401 18.832122 18.834172 18.834172 0.6783034 0.205932 -0.000566 19.079645 18.873147 18.873713 18.873713 0.7368261 0.226423 0.001148 19.004114 18.778839 18.777691 18.777691 0.8003980 0.248788 0.003067 18.787388 18.541667 18.538600 18.538600 0.8694547 0.273075 0.005159 18.427096 18.159180 18.154021 18.154021 0.9444696 0.299275 0.007371 17.926548 17.634644 17.627273 17.627273 1.0259566 0.327315 0.009645 17.294919 16.977249 16.967604 16.967604 1.1144741 0.357052 0.011904 16.546919 16.201771 16.189867 16.189867 1.2106288 0.388279 0.014069 15.701926 15.327716 15.313647 15.313647 1.3150795 0.420731 0.016056 14.782680 14.378005 14.361949 14.361949 1.4285420 0.454093 0.017782 13.813682 13.377371 13.359589 13.359589 1.5517938 0.488030 0.019178 12.819517 12.350665 12.331487 12.331487 1.6856795 0.522190 0.020190 11.823299 11.321299 11.301109 11.301109 1.8311167 0.556228 0.020789 10.845433 10.309994 10.289205 10.289205 1.9891018 0.589799 0.020975 9.902772 9.333948 9.312973 9.312973 2.1607176 0.622554 0.020772 9.008226 8.406444 8.385672 8.385672 2.3471402 0.654108 0.020228 8.170746 7.536866 7.516638 7.516638 2.5496469 0.684027 0.019406 7.395630 6.731009 6.711604 6.711604 2.7696254 0.711807 0.018375 6.685021 5.991589 5.973214 5.973214 3.0085833 0.736885 0.017205 6.038517 5.318837 5.301632 5.301632 3.2681580 0.758656 0.015958 5.453796 4.711099 4.695140 4.695140 3.5501283 0.776514 0.014689 4.927205 4.165380 4.150691 4.150691 3.8564264 0.789893 0.013437 4.454265 3.677810 3.664372 3.664372 4.1891513 0.798309 0.012232 4.030084 3.244006 3.231775 3.231775 4.5505832 0.801395 0.011089 3.649668 2.859363 2.848273 2.848273 4.9431986 0.798926 0.010019 3.308153 2.519246 2.509227 2.509227 5.3696881 0.790828 0.009024 3.000948 2.219144 2.210120 2.210120 5.8329741 0.777183 0.008104 2.723841 1.954762 1.946658 1.946658 6.3362320 0.758224 0.007258 2.473051 1.722085 1.714827 1.714827 6.8829095 0.734327 0.006483 2.245264 1.517420 1.510937 1.510937 7.4767540 0.705997 0.005777 2.037635 1.337416 1.331638 1.331638 8.1218335 0.673851 0.005137 1.847779 1.179066 1.173928 1.173928 8.8225697 0.638599 0.004560 1.673742 1.039703 1.035143 1.035143 ============================= 2.8 MP2 results # Total energies # With solvated electron(s) -457.28091999 # No solvated electrons -457.25525658 # VEBE (eV) 0.69834 # Umax (Bohr) 8.599359 (Ang) 4.550583 Umax_fit (Bohr) 8.565670 (Ang) 4.532755 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.152180 -0.007965 18.330965 18.170820 18.178785 18.178785 0.5748333 0.168814 -0.007353 18.612766 18.436599 18.443952 18.443952 0.6244289 0.187195 -0.006425 18.790745 18.597125 18.603550 18.603550 0.6783034 0.207454 -0.005147 18.851179 18.638578 18.643725 18.643725 0.7368261 0.229701 -0.003499 18.783052 18.549852 18.553351 18.553351 0.8003980 0.254001 -0.001480 18.579126 18.323645 18.325125 18.325125 0.8694547 0.280369 0.000886 18.236844 17.957361 17.956475 17.956475 0.9444696 0.308759 0.003551 17.758937 17.453729 17.450178 17.450178 1.0259566 0.339049 0.006436 17.153624 16.821011 16.814575 16.814575 1.1144741 0.371049 0.009443 16.434354 16.072748 16.063305 16.063305 1.2106288 0.404501 0.012452 15.619062 15.227013 15.214561 15.214561 1.3150795 0.439094 0.015334 14.729003 14.305243 14.289909 14.289909 1.4285420 0.474480 0.017960 13.787311 13.330791 13.312831 13.312831 1.5517938 0.510296 0.020214 12.817448 12.327366 12.307152 12.307152 1.6856795 0.546185 0.022006 11.841753 11.317574 11.295568 11.295568 1.8311167 0.581804 0.023278 10.880237 10.321711 10.298433 10.298433 1.9891018 0.616834 0.024012 9.949743 9.356922 9.332909 9.332909 2.1607176 0.650955 0.024228 9.063486 8.436759 8.412532 8.412532 2.3471402 0.683825 0.023974 8.230962 7.571111 7.547137 7.547137 2.5496469 0.715044 0.023323 7.458139 6.766418 6.743094 6.743094 2.7696254 0.744137 0.022359 6.747861 6.026083 6.003724 6.003724 3.0085833 0.770545 0.021167 6.100374 5.350996 5.329829 5.329829 3.2681580 0.793646 0.019829 5.513892 4.740075 4.720246 4.720246 3.5501283 0.812791 0.018412 4.985159 4.190781 4.172368 4.172368 3.8564264 0.827346 0.016973 4.509951 3.699578 3.682605 3.682605 4.1891513 0.836745 0.015553 4.083506 3.262314 3.246761 3.246761 4.5505832 0.840532 0.014177 3.700867 2.874512 2.860335 2.860335 4.9431986 0.838401 0.012864 3.357142 2.531605 2.518741 2.518741 5.3696881 0.830217 0.011624 3.047690 2.229096 2.217473 2.217473 5.8329741 0.816029 0.010461 2.768245 1.962677 1.952216 1.952216 6.3362320 0.796068 0.009379 2.514990 1.728300 1.718921 1.718921 6.8829095 0.770742 0.008379 2.284599 1.522236 1.513857 1.513857 7.4767540 0.740612 0.007462 2.074241 1.341092 1.333629 1.333629 8.1218335 0.706372 0.006628 1.881569 1.181826 1.175198 1.175198 8.8225697 0.668816 0.005874 1.704679 1.041736 1.035863 1.035863 ============================= 2.8 LDA results # Total energies # With solvated electron(s) -455.20830749 # No solvated electrons -455.15589840 # VEBE (eV) 1.42612 # Umax (Angstrom) : 4.550583 Umax_fit (Angstrom): 4.471650 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.169593 -0.022190 18.430594 18.238811 18.261001 18.261001 0.5748333 0.187294 -0.020686 18.714096 18.506116 18.526802 18.526802 0.6244289 0.206807 -0.018472 18.894546 18.669267 18.687739 18.687739 0.6783034 0.228261 -0.015493 18.958548 18.714794 18.730287 18.730287 0.7368261 0.251746 -0.011730 18.895283 18.631807 18.643537 18.643537 0.8003980 0.277300 -0.007209 18.697542 18.413033 18.420242 18.420242 0.8694547 0.304900 -0.001998 18.362599 18.055701 18.057699 18.057699 0.9444696 0.334446 0.003773 17.892821 17.562148 17.558375 17.558375 1.0259566 0.365764 0.009930 17.295903 16.940069 16.930139 16.930139 1.1144741 0.398602 0.016251 16.584660 16.202309 16.186058 16.186058 1.2106288 0.432647 0.022486 15.776356 15.366195 15.343709 15.343709 1.3150795 0.467544 0.028376 14.891623 14.452455 14.424079 14.424079 1.4285420 0.502908 0.033669 13.953084 13.483845 13.450176 13.450176 1.5517938 0.538354 0.038147 12.983865 12.483658 12.445511 12.445511 1.6856795 0.573522 0.041648 12.006169 11.474295 11.432647 11.432647 1.8311167 0.608087 0.044075 11.040079 10.476067 10.431992 10.431992 1.9891018 0.641770 0.045408 10.102691 9.506329 9.460921 9.460921 2.1607176 0.674315 0.045694 9.207616 8.578995 8.533301 8.533301 2.3471402 0.705455 0.045041 8.364822 7.704408 7.659367 7.659367 2.5496469 0.734866 0.043597 7.580773 6.889504 6.845907 6.845907 2.7696254 0.762131 0.041533 6.858778 6.138180 6.096647 6.096647 3.0085833 0.786728 0.039024 6.199478 5.451773 5.412749 5.412749 3.2681580 0.808037 0.036235 5.601393 4.829591 4.793356 4.793356 3.5501283 0.825374 0.033309 5.061481 4.269415 4.236106 4.236106 3.8564264 0.838051 0.030360 4.575648 3.767957 3.737597 3.737597 4.1891513 0.845431 0.027476 4.139196 3.321242 3.293766 3.293766 4.5505832 0.846995 0.024719 3.747189 2.924912 2.900193 2.900193 4.9431986 0.842399 0.022125 3.394728 2.574454 2.552329 2.552329 5.3696881 0.831505 0.019718 3.077162 2.265375 2.245657 2.245657 5.8329741 0.814404 0.017505 2.790222 1.993323 1.975818 1.975818 6.3362320 0.791411 0.015489 2.530100 1.754178 1.738689 1.738689 6.8829095 0.763044 0.013667 2.293490 1.544113 1.530446 1.530446 7.4767540 0.729990 0.012030 2.077587 1.359627 1.347597 1.347597 8.1218335 0.693065 0.010569 1.880067 1.197570 1.187002 1.187002 8.8225697 0.653164 0.009271 1.699035 1.055142 1.045871 1.045871 ============================= 2.8 B3LYP results # Total energies # With solvated electron(s) -458.56944820 # No solvated electrons -458.52850918 # VEBE (eV) 1.11401 # Umax (Bohr) 8.599359 (Ang) 4.550583 Umax_fit (Bohr) 8.822691 (Ang) 4.668765 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.174885 -0.022922 18.472252 18.274445 18.297367 18.297367 0.5748333 0.190909 -0.020749 18.752825 18.541167 18.561916 18.561916 0.6244289 0.208307 -0.017845 18.928389 18.702237 18.720082 18.720082 0.6783034 0.227192 -0.014191 18.985336 18.743953 18.758144 18.758144 0.7368261 0.247666 -0.009803 18.912790 18.655321 18.665124 18.665124 0.8003980 0.269801 -0.004739 18.703664 18.429124 18.433863 18.433863 0.8694547 0.293640 0.000894 18.355552 18.062806 18.061912 18.061912 0.9444696 0.319178 0.006944 17.871314 17.559080 17.552136 17.552136 1.0259566 0.346361 0.013215 17.259279 16.926133 16.912918 16.912918 1.1144741 0.375084 0.019480 16.532977 16.177373 16.157893 16.157893 1.2106288 0.405190 0.025493 15.710398 15.330701 15.305208 15.305208 1.3150795 0.436477 0.031009 14.812842 14.407374 14.376365 14.376365 1.4285420 0.468707 0.035803 13.863487 13.430583 13.394780 13.394780 1.5517938 0.501621 0.039694 12.885859 12.423932 12.384238 12.384238 1.6856795 0.534950 0.042556 11.902383 11.409989 11.367433 11.367433 1.8311167 0.568429 0.044334 10.933190 10.409095 10.364761 10.364761 1.9891018 0.601798 0.045039 9.995270 9.438510 9.393471 9.393471 2.1607176 0.634794 0.044752 9.102002 8.511960 8.467208 8.467208 2.3471402 0.667119 0.043601 8.263050 7.639532 7.595930 7.595930 2.5496469 0.698408 0.041749 7.484531 6.827872 6.786123 6.786123 2.7696254 0.728201 0.039372 6.769410 6.080581 6.041209 6.041209 3.0085833 0.755935 0.036645 6.118008 5.398717 5.362073 5.362073 3.2681580 0.780952 0.033724 5.528568 4.781340 4.747617 4.747617 3.5501283 0.802535 0.030743 4.997816 4.226025 4.195281 4.195281 3.8564264 0.819952 0.027807 4.521464 3.729319 3.701512 3.701512 4.1891513 0.832510 0.024989 4.094646 3.287125 3.262136 3.262136 4.5505832 0.839611 0.022339 3.712272 2.895000 2.872661 2.872661 4.9431986 0.840803 0.019883 3.369299 2.548379 2.528496 2.528496 5.3696881 0.835813 0.017634 3.060925 2.242747 2.225112 2.225112 5.8329741 0.824574 0.015593 2.782731 1.973750 1.958157 1.958157 6.3362320 0.807229 0.013753 2.530761 1.737285 1.723532 1.723532 6.8829095 0.784128 0.012105 2.301573 1.529550 1.517445 1.517445 7.4767540 0.755804 0.010637 2.092246 1.347080 1.336442 1.336442 8.1218335 0.722945 0.009335 1.900370 1.186759 1.177424 1.177424 8.8225697 0.686360 0.008184 1.723999 1.045823 1.037639 1.037639 ============================= 2.8 BHLYP results # Total energies # With solvated electron(s) -458.29540378 # No solvated electrons -458.26296362 # VEBE (eV) 0.88274 # Umax (Angstrom) : 4.943199 Umax_fit (Angstrom): 4.769262 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.171103 -0.020497 18.516003 18.324403 18.344900 18.344900 0.5748333 0.186316 -0.018187 18.797544 18.593041 18.611228 18.611228 0.6244289 0.202817 -0.015208 18.972633 18.754608 18.769816 18.769816 0.6783034 0.220732 -0.011555 19.027398 18.795111 18.806666 18.806666 0.7368261 0.240182 -0.007261 18.950793 18.703350 18.710611 18.710611 0.8003980 0.261269 -0.002392 18.735687 18.472026 18.474418 18.474418 0.8694547 0.284067 0.002938 18.379786 18.098657 18.095719 18.095719 0.9444696 0.308607 0.008580 17.886226 17.586199 17.577619 17.577619 1.0259566 0.334876 0.014350 17.263771 16.943245 16.928895 16.928895 1.1144741 0.362802 0.020039 16.526502 16.183739 16.163700 16.163700 1.2106288 0.392262 0.025426 15.693034 15.326198 15.300772 15.300772 1.3150795 0.423074 0.030294 14.785290 14.392510 14.362216 14.362216 1.4285420 0.455014 0.034452 13.827006 13.406444 13.371992 13.371992 1.5517938 0.487822 0.037746 12.842138 12.392062 12.354316 12.354316 1.6856795 0.521216 0.040078 11.853376 11.372238 11.332160 11.332160 1.8311167 0.554900 0.041409 10.880932 10.367441 10.326032 10.326032 1.9891018 0.588573 0.041764 9.941700 9.394891 9.353127 9.353127 2.1607176 0.621913 0.041227 9.048820 8.468134 8.426906 8.426906 2.3471402 0.654557 0.039925 8.211610 7.596979 7.557053 7.557053 2.5496469 0.686071 0.038013 7.435799 6.787740 6.749728 6.749728 2.7696254 0.715936 0.035655 6.723957 6.043676 6.008021 6.008021 3.0085833 0.743542 0.033012 6.076054 5.365524 5.332512 5.332512 3.2681580 0.768212 0.030229 5.490050 4.752066 4.721837 4.721837 3.5501283 0.789235 0.027426 4.962466 4.200657 4.173231 4.173231 3.8564264 0.805910 0.024694 4.488896 3.707680 3.682986 3.682986 4.1891513 0.817603 0.022098 4.064430 3.268926 3.246827 3.246827 4.5505832 0.823789 0.019680 3.683993 2.879884 2.860204 2.860204 4.9431986 0.824096 0.017458 3.342600 2.535962 2.518504 2.518504 5.3696881 0.818328 0.015441 3.035530 2.232643 2.217202 2.217202 5.8329741 0.806481 0.013623 2.758451 1.965593 1.951970 1.951970 6.3362320 0.788745 0.011997 2.507489 1.730741 1.718744 1.718744 6.8829095 0.765491 0.010549 2.279268 1.524326 1.513777 1.513777 7.4767540 0.737257 0.009265 2.070917 1.342925 1.333660 1.333660 8.1218335 0.704719 0.008131 1.880053 1.183465 1.175334 1.175334 8.8225697 0.668657 0.007131 1.704746 1.043219 1.036089 1.036089 ============================= 3.0 HF results # Total energies # With solvated electron(s) -456.10942221 # No solvated electrons -456.09409389 # VEBE (eV) 0.41710 # Umax (Bohr) 9.341295 (Ang) 4.943199 Umax_fit (Bohr) 9.145494 (Ang) 4.839585 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.136548 -0.003160 18.534380 18.394672 18.397832 18.397832 0.5748333 0.150648 -0.002390 18.821370 18.668332 18.670722 18.670722 0.6244289 0.166206 -0.001429 19.000430 18.832795 18.834224 18.834224 0.6783034 0.183360 -0.000271 19.057149 18.873518 18.873789 18.873789 0.7368261 0.202240 0.001082 18.980039 18.778881 18.777799 18.777799 0.8003980 0.222952 0.002619 18.761692 18.541359 18.538740 18.538740 0.8694547 0.245569 0.004313 18.399756 18.158500 18.154187 18.154187 0.9444696 0.270120 0.006130 17.897566 17.633576 17.627446 17.627446 1.0259566 0.296579 0.008018 17.264336 16.975775 16.967757 16.967757 1.1144741 0.324867 0.009919 16.514826 16.199878 16.189959 16.189959 1.2106288 0.354846 0.011765 15.668475 15.325394 15.313629 15.313629 1.3150795 0.386327 0.013483 14.748099 14.375255 14.361772 14.361772 1.4285420 0.419077 0.014997 13.778286 13.374206 13.359209 13.359209 1.5517938 0.452834 0.016244 12.783711 12.347121 12.330877 12.330877 1.6856795 0.487311 0.017171 11.787577 11.317437 11.300266 11.300266 1.8311167 0.522207 0.017747 10.810361 10.305901 10.288154 10.288154 1.9891018 0.557208 0.017967 9.868971 9.329731 9.311764 9.311764 2.1607176 0.591967 0.017847 8.976342 8.402221 8.384375 8.384375 2.3471402 0.626096 0.017426 8.141424 7.532754 7.515328 7.515328 2.5496469 0.659136 0.016757 7.369489 6.727109 6.710352 6.710352 2.7696254 0.690548 0.015899 6.662628 5.987978 5.972079 5.972079 3.0085833 0.719712 0.014913 6.020365 5.315566 5.300653 5.300653 3.2681580 0.745948 0.013854 5.440283 4.708190 4.694336 4.694336 3.5501283 0.768550 0.012768 4.918614 4.162832 4.150064 4.150064 3.8564264 0.786840 0.011693 4.450750 3.675603 3.663910 3.663910 4.1891513 0.800205 0.010654 4.031660 3.242109 3.231455 3.231455 4.5505832 0.808150 0.009667 3.656218 2.857735 2.848068 2.848068 4.9431986 0.810324 0.008743 3.319428 2.517847 2.509104 2.509104 5.3696881 0.806544 0.007884 3.016596 2.217935 2.210051 2.210051 5.8329741 0.796804 0.007090 2.743422 1.953708 1.946618 1.946618 6.3362320 0.781270 0.006361 2.496071 1.721161 1.714801 1.714801 6.8829095 0.760276 0.005693 2.271191 1.516608 1.510915 1.510915 7.4767540 0.734302 0.005084 2.065922 1.336704 1.331620 1.331620 8.1218335 0.703961 0.004531 1.877878 1.178448 1.173917 1.173917 8.8225697 0.669967 0.004030 1.705112 1.039176 1.035146 1.035146 ============================= 3.0 MP2 results # Total energies # With solvated electron(s) -457.27916918 # No solvated electrons -457.25568292 # VEBE (eV) 0.63909 # Umax (Bohr) 9.341295 (Ang) 4.943199 Umax_fit (Bohr) 9.141449 (Ang) 4.837445 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.135505 -0.006518 18.314594 18.172571 18.179089 18.179089 0.5748333 0.150651 -0.006053 18.594908 18.438204 18.444257 18.444257 0.6244289 0.167448 -0.005319 18.771307 18.598540 18.603859 18.603859 0.6783034 0.186033 -0.004285 18.830073 18.639755 18.644040 18.644040 0.7368261 0.206525 -0.002929 18.760198 18.550744 18.553673 18.553673 0.8003980 0.229012 -0.001244 18.554459 18.324203 18.325447 18.325447 0.8694547 0.253537 0.000750 18.210322 17.957535 17.956785 17.956785 0.9444696 0.280095 0.003017 17.730549 17.453471 17.450454 17.450454 1.0259566 0.308621 0.005494 17.123403 16.820276 16.814782 16.814782 1.1144741 0.338985 0.008095 16.402387 16.071497 16.063402 16.063402 1.2106288 0.371007 0.010718 15.585504 15.225215 15.214497 15.214497 1.3150795 0.404455 0.013249 14.694091 14.302885 14.289636 14.289636 1.4285420 0.439065 0.015573 13.751373 13.327881 13.312308 13.312308 1.5517938 0.474547 0.017584 12.780907 12.323944 12.306360 12.306360 1.6856795 0.510608 0.019197 11.805122 11.313711 11.294514 11.294514 1.8311167 0.546953 0.020359 10.844105 10.317511 10.297152 10.297152 1.9891018 0.583281 0.021048 9.914746 9.352514 9.331465 9.331465 2.1607176 0.619279 0.021278 9.030285 8.432285 8.411007 8.411007 2.3471402 0.654590 0.021091 8.200209 7.566710 7.545618 7.545618 2.5496469 0.688792 0.020549 7.430453 6.762210 6.741660 6.741660 2.7696254 0.721369 0.019726 6.723806 6.022163 6.002437 6.002437 3.0085833 0.751711 0.018696 6.080440 5.347426 5.328730 5.328730 3.2681580 0.779124 0.017531 5.498478 4.736885 4.719354 4.719354 3.5501283 0.802868 0.016291 4.974552 4.187976 4.171684 4.171684 3.8564264 0.822203 0.015028 4.504318 3.697142 3.682114 3.682114 4.1891513 0.836443 0.013778 4.082881 3.260216 3.246438 3.246438 4.5505832 0.845008 0.012567 3.705154 2.872713 2.860146 2.860146 4.9431986 0.847466 0.011411 3.366117 2.530062 2.518651 2.518651 5.3696881 0.843571 0.010321 3.061018 2.227768 2.217448 2.217448 5.8329741 0.833274 0.009300 2.785501 1.961526 1.952226 1.952226 6.3362320 0.816735 0.008351 2.535682 1.727298 1.718947 1.718947 6.8829095 0.794306 0.007475 2.308192 1.521361 1.513886 1.513886 7.4767540 0.766521 0.006671 2.100181 1.340331 1.333659 1.333659 8.1218335 0.734064 0.005938 1.909295 1.181169 1.175231 1.175231 8.8225697 0.697736 0.005272 1.733641 1.041178 1.035905 1.035905 ============================= 3.0 LDA results # Total energies # With solvated electron(s) -455.20496303 # No solvated electrons -455.15641480 # VEBE (eV) 1.32106 # Umax (Angstrom) : 4.943199 Umax_fit (Angstrom): 4.748944 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.153698 -0.020574 18.415712 18.241440 18.262014 18.262014 0.5748333 0.170083 -0.019278 18.697921 18.508560 18.527838 18.527838 0.6244289 0.188200 -0.017328 18.876987 18.671459 18.688787 18.688787 0.6783034 0.208174 -0.014672 18.939507 18.716661 18.731333 18.731333 0.7368261 0.230103 -0.011286 18.874664 18.633275 18.644561 18.644561 0.8003980 0.254040 -0.007187 18.675256 18.414029 18.421216 18.421216 0.8694547 0.279981 -0.002437 18.338567 18.056149 18.058586 18.058586 0.9444696 0.307859 0.002851 17.866985 17.561977 17.559126 17.559126 1.0259566 0.337540 0.008518 17.268233 16.939211 16.930693 16.930693 1.1144741 0.368832 0.014363 16.555172 16.200703 16.186340 16.186340 1.2106288 0.401491 0.020157 15.745128 15.363794 15.343637 15.343637 1.3150795 0.435236 0.025656 14.858811 14.449231 14.423575 14.423575 1.4285420 0.469768 0.030625 13.918944 13.479801 13.449176 13.449176 1.5517938 0.504786 0.034859 12.948763 12.478836 12.443977 12.443977 1.6856795 0.539999 0.038198 11.970586 11.468785 11.430587 11.430587 1.8311167 0.575135 0.040546 11.004597 10.470008 10.429462 10.429462 1.9891018 0.609944 0.041878 10.067970 9.499904 9.458026 9.458026 2.1607176 0.644174 0.042230 9.174355 8.572411 8.530181 8.530181 2.3471402 0.677549 0.041696 8.333732 7.697879 7.656183 7.656183 2.5496469 0.709730 0.040410 7.552543 6.883224 6.842814 6.842814 2.7696254 0.740272 0.038529 6.834051 6.132307 6.093778 6.093778 3.0085833 0.768616 0.036215 6.178821 5.446421 5.410205 5.410205 3.2681580 0.794083 0.033623 5.585282 4.824822 4.791199 4.791199 3.5501283 0.815911 0.030888 5.050272 4.265249 4.234361 4.234361 3.8564264 0.833309 0.028123 4.569564 3.764377 3.736255 3.736255 4.1891513 0.845518 0.025413 4.138309 3.318204 3.292791 3.292791 4.5505832 0.851883 0.022821 3.751415 2.922353 2.899532 2.899532 4.9431986 0.851913 0.020385 3.403834 2.572306 2.551921 2.551921 5.3696881 0.845337 0.018129 3.090777 2.263570 2.245440 2.245440 5.8329741 0.832125 0.016063 2.807863 1.991801 1.975738 1.975738 6.3362320 0.812499 0.014187 2.551204 1.752891 1.738704 1.738704 6.8829095 0.786915 0.012496 2.317443 1.543024 1.530528 1.530528 7.4767540 0.756030 0.010984 2.103758 1.358712 1.347728 1.347728 8.1218335 0.720655 0.009637 1.907830 1.196812 1.187175 1.187175 8.8225697 0.681710 0.008444 1.727793 1.054527 1.046083 1.046083 ============================= 3.0 B3LYP results # Total energies # With solvated electron(s) -458.56744053 # No solvated electrons -458.52940661 # VEBE (eV) 1.03496 # Umax (Bohr) 9.341295 (Ang) 4.943199 Umax_fit (Bohr) 9.407850 (Ang) 4.978418 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.158770 -0.020912 18.456132 18.276450 18.297362 18.297362 0.5748333 0.173587 -0.019004 18.735510 18.542919 18.561923 18.561923 0.6244289 0.189717 -0.016430 18.909828 18.703681 18.720111 18.720111 0.6783034 0.207272 -0.013170 18.965477 18.745035 18.758205 18.758205 0.7368261 0.226355 -0.009233 18.891580 18.655992 18.665225 18.665225 0.8003980 0.247052 -0.004669 18.681057 18.429336 18.434005 18.434005 0.8694547 0.269418 0.000429 18.331506 18.062517 18.062088 18.062088 0.9444696 0.293474 0.005923 17.845801 17.558250 17.552327 17.552327 1.0259566 0.319201 0.011640 17.232290 16.924729 16.913089 16.913089 1.1144741 0.346541 0.017372 16.504534 16.175365 16.157993 16.157993 1.2106288 0.375398 0.022896 15.680571 15.328069 15.305173 15.305173 1.3150795 0.405638 0.027986 14.781764 14.404112 14.376126 14.376126 1.4285420 0.437097 0.032432 13.831371 13.426706 13.394274 13.394274 1.5517938 0.469596 0.036065 12.853013 12.419482 12.383417 12.383417 1.6856795 0.502928 0.038762 11.869211 11.405045 11.366283 11.366283 1.8311167 0.536882 0.040468 10.900186 10.403772 10.363304 10.363304 1.9891018 0.571228 0.041188 9.962995 9.432955 9.391767 9.391767 2.1607176 0.605712 0.040991 9.071059 8.506338 8.465347 8.465347 2.3471402 0.640033 0.039990 8.234053 7.634009 7.594019 7.594019 2.5496469 0.673817 0.038333 7.458082 6.822598 6.784266 6.784266 2.7696254 0.706582 0.036180 6.746077 6.075675 6.039495 6.039495 3.0085833 0.737736 0.033691 6.098305 5.394259 5.360569 5.360569 3.2681580 0.766575 0.031012 5.512934 4.777371 4.746359 4.746359 3.5501283 0.792314 0.028268 4.986596 4.222549 4.194282 4.194282 3.8564264 0.814135 0.025557 4.514893 3.726315 3.700758 3.700758 4.1891513 0.831238 0.022951 4.092838 3.284550 3.261599 3.261599 4.5505832 0.842908 0.020499 3.715210 2.892801 2.872302 2.872302 4.9431986 0.848564 0.018229 3.376836 2.546500 2.528272 2.528272 5.3696881 0.847813 0.016152 3.072795 2.241135 2.224982 2.224982 5.8329741 0.840475 0.014271 2.798563 1.972360 1.958089 1.958089 6.3362320 0.826602 0.012580 2.550104 1.736082 1.723502 1.723502 6.8829095 0.806474 0.011069 2.323915 1.528510 1.517441 1.517441 7.4767540 0.780581 0.009725 2.117042 1.346186 1.336461 1.336461 8.1218335 0.749590 0.008534 1.927058 1.186001 1.177467 1.177467 8.8225697 0.714309 0.007482 1.752021 1.045193 1.037711 1.037711 ============================= 3.0 BHLYP results # Total energies # With solvated electron(s) -458.29360517 # No solvated electrons -458.26386390 # VEBE (eV) 0.80930 # Umax (Angstrom) : 4.943199 Umax_fit (Angstrom): 5.070653 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.153809 -0.018364 18.498729 18.326556 18.344920 18.344920 0.5748333 0.167779 -0.016364 18.779035 18.594892 18.611256 18.611256 0.6244289 0.182981 -0.013763 18.952842 18.756098 18.769861 18.769861 0.6783034 0.199543 -0.010555 19.006281 18.796183 18.806738 18.806738 0.7368261 0.217591 -0.006762 18.928306 18.703953 18.710715 18.710715 0.8003980 0.237234 -0.002444 18.711792 18.472114 18.474558 18.474558 0.8694547 0.258567 0.002306 18.354454 18.098193 18.095887 18.095887 0.9444696 0.281647 0.007356 17.859444 17.585153 17.577797 17.577797 1.0259566 0.306498 0.012541 17.235549 16.941592 16.929051 16.929051 1.1144741 0.333097 0.017674 16.496887 16.181464 16.163790 16.163790 1.2106288 0.361377 0.022558 15.662119 15.323300 15.300742 15.300742 1.3150795 0.391230 0.026994 14.753236 14.389000 14.362006 14.362006 1.4285420 0.422505 0.030807 13.794054 13.402356 13.371549 13.371549 1.5517938 0.455014 0.033853 12.808618 12.387457 12.353604 12.353604 1.6856795 0.488540 0.036035 11.819711 11.367206 11.331171 11.331171 1.8311167 0.522840 0.037316 10.847628 10.362104 10.324788 10.324788 1.9891018 0.557643 0.037712 9.909326 9.389395 9.351683 9.351683 2.1607176 0.592638 0.037293 9.017982 8.462637 8.425343 8.425343 2.3471402 0.627464 0.036171 8.182926 7.591633 7.555462 7.555462 2.5496469 0.661675 0.034484 7.409872 6.782680 6.748196 6.748196 2.7696254 0.694733 0.032380 6.701355 6.039003 6.006622 6.006622 3.0085833 0.725991 0.030005 6.057288 5.361302 5.331297 5.331297 3.2681580 0.754719 0.027491 5.475553 4.748325 4.720834 4.720834 3.5501283 0.780127 0.024948 4.952572 4.197393 4.172445 4.172445 3.8564264 0.801422 0.022462 4.483825 3.704865 3.682403 3.682403 4.1891513 0.817855 0.020096 4.064275 3.266516 3.246420 3.246420 4.5505832 0.828778 0.017888 3.688716 2.877826 2.859938 2.859938 4.9431986 0.833690 0.015861 3.352031 2.534202 2.518341 2.518341 5.3696881 0.832276 0.014021 3.049384 2.231129 2.217108 2.217108 5.8329741 0.824426 0.012366 2.776342 1.964283 1.951916 1.951916 6.3362320 0.810241 0.010888 2.528955 1.729601 1.718713 1.718713 6.8829095 0.790032 0.009573 2.303791 1.523333 1.513759 1.513759 7.4767540 0.764294 0.008410 2.097948 1.342064 1.333654 1.333654 8.1218335 0.733684 0.007382 1.909028 1.182726 1.175344 1.175344 8.8225697 0.698983 0.006476 1.735104 1.042597 1.036121 1.036121 ============================= 3.0 CCSD results # Total energies # With solvated electron(s) -457.32685361 # No solvated electrons -457.30427708 # VEBE (eV) 0.61434 # Umax (Bohr) 9.341295 (Ang) 4.943199 Umax_fit (Bohr) 9.259039 (Ang) 4.899670 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.134677 -0.007250 18.323862 18.181935 18.189185 18.189185 0.5748333 0.149351 -0.006592 18.601424 18.445481 18.452073 18.452073 0.6244289 0.165600 -0.005658 18.774336 18.603078 18.608736 18.608736 0.6783034 0.183565 -0.004422 18.828883 18.640896 18.645318 18.645318 0.7368261 0.203362 -0.002875 18.754105 18.547868 18.550743 18.550743 0.8003980 0.225089 -0.001020 18.542887 18.316778 18.317798 18.317798 0.8694547 0.248797 0.001117 18.192855 17.945175 17.944058 17.944058 0.9444696 0.274493 0.003494 17.706982 17.435983 17.432489 17.432489 1.0259566 0.302126 0.006044 17.093783 16.797701 16.791657 16.791657 1.1144741 0.331585 0.008680 16.367033 16.044128 16.035448 16.035448 1.2106288 0.362707 0.011305 15.545003 15.193601 15.182296 15.182296 1.3150795 0.395280 0.013809 14.649273 14.267802 14.253993 14.253993 1.4285420 0.429059 0.016084 13.703258 13.290283 13.274199 13.274199 1.5517938 0.463769 0.018031 12.730633 12.284895 12.266864 12.266864 1.6856795 0.499132 0.019572 11.753868 11.274308 11.254736 11.254736 1.8311167 0.534864 0.020659 10.793008 10.278803 10.258144 10.258144 1.9891018 0.570675 0.021275 9.864833 9.315433 9.294158 9.294158 2.1607176 0.606256 0.021436 8.982415 8.397595 8.376159 8.376159 2.3471402 0.641259 0.021185 8.155044 7.534970 7.513785 7.513785 2.5496469 0.675265 0.020584 7.388452 6.733770 6.713186 6.713186 2.7696254 0.707768 0.019706 6.685234 5.997173 5.977467 5.977467 3.0085833 0.738163 0.018627 6.045399 5.325863 5.307235 5.307235 3.2681580 0.765767 0.017418 5.466938 4.718589 4.701171 4.701171 3.5501283 0.789845 0.016140 4.946396 4.172690 4.156550 4.156550 3.8564264 0.809662 0.014843 4.479371 3.684552 3.669709 3.669709 4.1891513 0.824531 0.013566 4.060943 3.249978 3.236413 3.236413 4.5505832 0.833864 0.012334 3.686015 2.864485 2.852151 2.852151 4.9431986 0.837219 0.011164 3.349573 2.523517 2.512354 2.512354 5.3696881 0.834329 0.010065 3.046874 2.222610 2.212545 2.212545 5.8329741 0.825119 0.009042 2.773571 1.957493 1.948451 1.948451 6.3362320 0.809719 0.008096 2.525790 1.724167 1.716071 1.716071 6.8829095 0.788451 0.007228 2.300168 1.518945 1.511717 1.511717 7.4767540 0.761815 0.006435 2.093856 1.338475 1.332041 1.332041 8.1218335 0.730466 0.005714 1.904503 1.179752 1.174037 1.174037 8.8225697 0.695178 0.005064 1.730215 1.040101 1.035037 1.035037 ============================= 3.2 HF results # Total energies # With solvated electron(s) -456.10902451 # No solvated electrons -456.09480519 # VEBE (eV) 0.38693 # Umax (Bohr) 10.147244 (Ang) 5.369688 Umax_fit (Bohr) 9.766770 (Ang) 5.168350 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.121151 -0.002313 18.519021 18.395557 18.397870 18.397870 0.5748333 0.133969 -0.001725 18.804737 18.669043 18.670768 18.670768 0.6244289 0.148158 -0.000981 18.982445 18.833306 18.834287 18.834287 0.6783034 0.163858 -0.000071 19.037736 18.873807 18.873878 18.873878 0.7368261 0.181202 0.001008 18.959121 18.778927 18.777919 18.777919 0.8003980 0.200304 0.002249 18.739200 18.541145 18.538896 18.538896 0.8694547 0.221255 0.003637 18.375629 18.158011 18.154374 18.154374 0.9444696 0.244109 0.005142 17.871763 17.632796 17.627654 17.627654 1.0259566 0.268879 0.006726 17.236843 16.974690 16.967964 16.967964 1.1144741 0.295529 0.008340 16.485663 16.198474 16.190134 16.190134 1.2106288 0.323980 0.009928 15.637712 15.323660 15.313732 15.313732 1.3150795 0.354106 0.011422 14.715867 14.373183 14.361761 14.361761 1.4285420 0.385747 0.012760 13.744789 13.371802 13.359042 13.359042 1.5517938 0.418713 0.013879 12.749238 12.344404 12.330525 12.330525 1.6856795 0.452789 0.014729 11.752506 11.314446 11.299717 11.299717 1.8311167 0.487738 0.015279 10.775156 10.302697 10.287418 10.287418 1.9891018 0.523295 0.015518 9.834172 9.326394 9.310876 9.310876 2.1607176 0.559158 0.015457 8.942546 8.398845 8.383388 8.383388 2.3471402 0.594962 0.015129 8.109268 7.529434 7.514306 7.514306 2.5496469 0.630264 0.014577 7.339620 6.723934 6.709357 6.709357 2.7696254 0.664521 0.013854 6.635684 5.985018 5.971164 5.971164 3.0085833 0.697090 0.013013 5.996945 5.312868 5.299855 5.299855 3.2681580 0.727243 0.012102 5.420919 4.705778 4.693676 4.693676 3.5501283 0.754199 0.011164 4.903744 4.160709 4.149545 4.149545 3.8564264 0.777174 0.010231 4.440696 3.673753 3.663523 3.663523 4.1891513 0.795431 0.009327 4.026612 3.240507 3.231180 3.231180 4.5505832 0.808335 0.008467 3.656217 2.856349 2.847882 2.847882 4.9431986 0.815395 0.007662 3.324378 2.516645 2.508983 2.508983 5.3696881 0.816296 0.006915 3.026269 2.216888 2.209973 2.209973 5.8329741 0.810917 0.006227 2.757482 1.952792 1.946565 1.946565 6.3362320 0.799337 0.005595 2.514098 1.720356 1.714761 1.714761 6.8829095 0.781827 0.005017 2.292711 1.515901 1.510884 1.510884 7.4767540 0.758829 0.004490 2.090427 1.336088 1.331598 1.331598 8.1218335 0.730938 0.004010 1.904844 1.177916 1.173906 1.173906 8.8225697 0.698864 0.003574 1.734015 1.038724 1.035150 1.035150 ============================= 3.2 MP2 results # Total energies # With solvated electron(s) -457.27746643 # No solvated electrons -457.25606882 # VEBE (eV) 0.58226 # Umax (Bohr) 9.341295 (Ang) 4.943199 Umax_fit (Bohr) 9.720161 (Ang) 5.143686 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.121259 -0.005393 18.300604 18.173952 18.179345 18.179345 0.5748333 0.135062 -0.005039 18.579582 18.439481 18.444520 18.444520 0.6244289 0.150413 -0.004454 18.754546 18.599679 18.604133 18.604133 0.6783034 0.167450 -0.003609 18.811778 18.640719 18.644328 18.644328 0.7368261 0.186296 -0.002481 18.740273 18.551496 18.553977 18.553977 0.8003980 0.207052 -0.001063 18.532818 18.324703 18.325766 18.325766 0.8694547 0.229781 0.000633 18.186893 17.957745 17.957112 17.957112 0.9444696 0.254508 0.002578 17.705281 17.453351 17.450773 17.450773 1.0259566 0.281206 0.004721 17.096275 16.819790 16.815069 16.815069 1.1144741 0.309798 0.006986 16.373422 16.070610 16.063624 16.063624 1.2106288 0.340162 0.009287 15.554776 15.223901 15.214614 15.214614 1.3150795 0.372134 0.011523 14.661739 14.301128 14.289605 14.289605 1.4285420 0.405521 0.013590 13.717613 13.325682 13.312092 13.312092 1.5517938 0.440110 0.015393 12.746041 12.321324 12.305931 12.305931 1.6856795 0.475679 0.016852 11.769544 11.310717 11.293865 11.293865 1.8311167 0.511992 0.017916 10.808293 10.314217 10.296301 10.296301 1.9891018 0.548801 0.018561 9.879256 9.349016 9.330455 9.330455 2.1607176 0.585826 0.018797 8.995723 8.428694 8.409897 8.409897 2.3471402 0.622733 0.018658 8.167214 7.563139 7.544481 7.544481 2.5496469 0.659108 0.018200 7.399672 6.758764 6.740564 6.740564 2.7696254 0.694433 0.017488 6.695871 6.018926 6.001438 6.001438 3.0085833 0.728072 0.016588 6.055942 5.344457 5.327869 5.327869 3.2681580 0.759290 0.015563 5.477943 4.734216 4.718653 4.718653 3.5501283 0.787274 0.014469 4.958419 4.185614 4.171145 4.171145 3.8564264 0.811188 0.013351 4.492915 3.695078 3.681726 3.681726 4.1891513 0.830227 0.012243 4.076407 3.258424 3.246180 3.246180 4.5505832 0.843675 0.011170 3.703667 2.871163 2.859992 2.859992 4.9431986 0.850963 0.010147 3.369536 2.528720 2.518573 2.518573 5.3696881 0.851708 0.009184 3.069127 2.226603 2.217420 2.217420 5.8329741 0.845743 0.008284 2.797970 1.960511 1.952227 1.952227 6.3362320 0.833128 0.007449 2.552090 1.726411 1.718962 1.718962 6.8829095 0.814147 0.006679 2.328053 1.520586 1.513907 1.513907 7.4767540 0.789286 0.005973 2.122969 1.339657 1.333684 1.333684 8.1218335 0.759206 0.005328 1.934467 1.180589 1.175261 1.175261 8.8225697 0.724705 0.004740 1.760650 1.040686 1.035945 1.035945 ============================= 3.2 LDA results # Total energies # With solvated electron(s) -455.20193693 # No solvated electrons -455.15692234 # VEBE (eV) 1.22491 # Umax (Angstrom) : 4.943199 Umax_fit (Angstrom): 5.044830 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.140709 -0.019228 18.403408 18.243471 18.262699 18.262699 0.5748333 0.155939 -0.018084 18.684487 18.510464 18.528548 18.528548 0.6244289 0.172809 -0.016333 18.862327 18.673185 18.689518 18.689518 0.6783034 0.191441 -0.013926 18.923521 18.718154 18.732080 18.732080 0.7368261 0.211935 -0.010835 18.857250 18.634480 18.645315 18.645315 0.8003980 0.234347 -0.007075 18.656309 18.414887 18.421962 18.421962 0.8694547 0.258686 -0.002700 18.317991 18.056605 18.059305 18.059305 0.9444696 0.284906 0.002188 17.844692 17.561974 17.559786 17.559786 1.0259566 0.312906 0.007444 17.244158 16.938696 16.931252 16.931252 1.1144741 0.342530 0.012881 16.529276 16.199627 16.186746 16.186746 1.2106288 0.373587 0.018288 15.717415 15.362116 15.343828 15.343828 1.3150795 0.405858 0.023436 14.829344 14.446922 14.423486 14.423486 1.4285420 0.439117 0.028106 13.887863 13.476852 13.448746 13.448746 1.5517938 0.473137 0.032101 12.916301 12.475265 12.443164 12.443164 1.6856795 0.507708 0.035272 11.937083 11.464647 11.429375 11.429375 1.8311167 0.542631 0.037524 10.970501 10.465394 10.427870 10.427870 1.9891018 0.577708 0.038827 10.033822 9.494942 9.456114 9.456114 2.1607176 0.612729 0.039211 9.140774 8.567257 8.528045 8.528045 2.3471402 0.647445 0.038761 8.301384 7.692700 7.653939 7.653939 2.5496469 0.681531 0.037597 7.522116 6.878183 6.840585 6.840585 2.7696254 0.714548 0.035867 6.806224 6.127543 6.091676 6.091676 3.0085833 0.745926 0.033719 6.154245 5.442038 5.408319 5.408319 3.2681580 0.774958 0.031300 5.564545 4.820887 4.789587 4.789587 3.5501283 0.800824 0.028739 5.033874 4.261788 4.233049 4.233049 3.8564264 0.822646 0.026142 4.557887 3.761383 3.735241 3.735241 4.1891513 0.839548 0.023594 4.131599 3.315645 3.292051 3.292051 4.5505832 0.850734 0.021155 3.749761 2.920181 2.899027 2.899027 4.9431986 0.855560 0.018865 3.407163 2.570468 2.551603 2.551603 5.3696881 0.853596 0.016747 3.098862 2.262012 2.245266 2.245266 5.8329741 0.844670 0.014812 2.820338 1.990479 1.975667 1.975667 6.3362320 0.828884 0.013061 2.567592 1.751768 1.738708 1.738708 6.8829095 0.806606 0.011488 2.337191 1.542073 1.530585 1.530585 7.4767540 0.778441 0.010084 2.126269 1.357913 1.347829 1.347829 8.1218335 0.745182 0.008838 1.932495 1.196150 1.187312 1.187312 8.8225697 0.707757 0.007736 1.754013 1.053992 1.046256 1.046256 ============================= 3.2 B3LYP results # Total energies # With solvated electron(s) -458.56550356 # No solvated electrons -458.53014763 # VEBE (eV) 0.96208 # Umax (Bohr) 10.147244 (Ang) 5.369688 Umax_fit (Bohr) 9.986024 (Ang) 5.284374 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.145298 -0.019240 18.442654 18.278116 18.297356 18.297356 0.5748333 0.159052 -0.017539 18.720982 18.544391 18.561930 18.561930 0.6244289 0.174050 -0.015227 18.894191 18.704914 18.720141 18.720141 0.6783034 0.190399 -0.012283 18.948668 18.745986 18.758269 18.758269 0.7368261 0.208204 -0.008713 18.873536 18.656619 18.665332 18.665332 0.8003980 0.227549 -0.004560 18.661711 18.429602 18.434162 18.434162 0.8694547 0.248499 0.000093 18.310793 18.062387 18.062294 18.062294 0.9444696 0.271093 0.005125 17.823663 17.557695 17.552570 17.552570 1.0259566 0.295331 0.010374 17.208678 16.923721 16.913347 16.913347 1.1144741 0.321189 0.015652 16.479420 16.173883 16.158231 16.158231 1.2106288 0.348611 0.020753 15.653955 15.326097 15.305344 15.305344 1.3150795 0.377518 0.025468 14.753692 14.401642 14.376174 14.376174 1.4285420 0.407810 0.029603 13.801953 13.423746 13.394143 13.394143 1.5517938 0.439374 0.032996 12.822436 12.416058 12.383062 12.383062 1.6856795 0.472080 0.035533 11.837757 11.401210 11.365677 11.365677 1.8311167 0.505781 0.037158 10.868229 10.399606 10.362448 10.362448 1.9891018 0.540305 0.037872 9.930998 9.428566 9.390694 9.390694 2.1607176 0.575439 0.037734 9.039556 8.501851 8.464117 8.464117 2.3471402 0.610912 0.036848 8.203623 7.629559 7.592711 7.592711 2.5496469 0.646369 0.035346 7.429334 6.818310 6.782964 6.782964 2.7696254 0.681342 0.033378 6.719618 6.071655 6.038277 6.038277 3.0085833 0.715231 0.031090 6.074724 5.390582 5.359492 5.359492 3.2681580 0.747314 0.028619 5.492775 4.774080 4.745461 4.745461 3.5501283 0.776759 0.026081 4.970333 4.219655 4.193574 4.193574 3.8564264 0.802674 0.023569 4.502907 3.723802 3.700233 3.700233 4.1891513 0.824160 0.021152 4.085394 3.282386 3.261234 3.261234 4.5505832 0.840380 0.018877 3.712445 2.890942 2.872066 2.872066 4.9431986 0.850617 0.016771 3.378748 2.544902 2.528131 2.528131 5.3696881 0.854339 0.014849 3.079245 2.239755 2.224906 2.224906 5.8329741 0.851236 0.013110 2.809290 1.971165 1.958054 1.958054 6.3362320 0.841246 0.011551 2.564741 1.735045 1.723494 1.723494 6.8829095 0.824563 0.010161 2.342016 1.527613 1.517453 1.517453 7.4767540 0.801614 0.008926 2.138106 1.345418 1.336492 1.336492 8.1218335 0.773033 0.007834 1.950553 1.185354 1.177520 1.177520 8.8225697 0.739616 0.006869 1.777406 1.044659 1.037789 1.037789 ============================= 3.2 BHLYP results # Total energies # With solvated electron(s) -458.29183907 # No solvated electrons -458.26460797 # VEBE (eV) 0.74100 # Umax (Angstrom) : 5.369688 Umax_fit (Angstrom): 5.378011 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.139206 -0.016588 18.484133 18.328339 18.344927 18.344927 0.5748333 0.152065 -0.014833 18.763337 18.596439 18.611272 18.611272 0.6244289 0.166090 -0.012536 18.935986 18.757360 18.769896 18.769896 0.6783034 0.181406 -0.009688 18.988208 18.797114 18.806802 18.806802 0.7368261 0.198139 -0.006305 18.908956 18.704512 18.710817 18.710817 0.8003980 0.216406 -0.002438 18.691107 18.472263 18.474701 18.474701 0.8694547 0.236306 0.001830 18.332377 18.097901 18.096071 18.096071 0.9444696 0.257917 0.006382 17.835929 17.584394 17.578012 17.578012 1.0259566 0.281285 0.011074 17.210561 16.940350 16.929276 16.929276 1.1144741 0.306421 0.015734 16.470415 16.179728 16.163994 16.163994 1.2106288 0.333305 0.020182 15.634188 15.321065 15.300883 15.300883 1.3150795 0.361883 0.024242 14.723918 14.386277 14.362035 14.362035 1.4285420 0.392065 0.027746 13.763485 13.399166 13.371420 13.371420 1.5517938 0.423734 0.030564 12.777013 12.383843 12.353279 12.353279 1.6856795 0.456746 0.032603 11.787376 11.363233 11.330630 11.330630 1.8311167 0.490921 0.033823 10.814958 10.357860 10.324037 10.324037 1.9891018 0.526044 0.034236 9.876800 9.384992 9.350755 9.350755 2.1607176 0.561851 0.033903 8.986145 8.458196 8.424293 8.424293 2.3471402 0.598010 0.032922 8.152370 7.587282 7.554360 7.554360 2.5496469 0.634097 0.031417 7.381211 6.778531 6.747114 6.747114 2.7696254 0.669581 0.029523 6.675204 6.035146 6.005623 6.005623 3.0085833 0.703812 0.027374 6.034239 5.357801 5.330427 5.330427 3.2681580 0.736027 0.025089 5.456148 4.745210 4.720121 4.720121 3.5501283 0.765385 0.022771 4.937278 4.194665 4.171894 4.171894 3.8564264 0.791007 0.020500 4.473010 3.702504 3.682003 3.682003 4.1891513 0.812037 0.018335 4.058186 3.264485 3.246150 3.246150 4.5505832 0.827699 0.016314 3.687467 2.876082 2.859768 2.859768 4.9431986 0.837354 0.014458 3.355597 2.532701 2.518243 2.518243 5.3696881 0.840550 0.012775 3.057606 2.229830 2.217056 2.217056 5.8329741 0.837051 0.011263 2.788941 1.963154 1.951890 1.951890 6.3362320 0.826853 0.009915 2.545555 1.728617 1.718702 1.718702 6.8829095 0.810184 0.008719 2.323942 1.522476 1.513758 1.513758 7.4767540 0.787485 0.007661 2.121148 1.341323 1.333663 1.333663 8.1218335 0.759381 0.006727 1.934749 1.182095 1.175368 1.175368 8.8225697 0.726641 0.005904 1.762805 1.042068 1.036164 1.036164 ============================= 3.4 HF results # Total energies # With solvated electron(s) -456.10848677 # No solvated electrons -456.09540272 # VEBE (eV) 0.35604 # Umax (Bohr) 10.147244 (Ang) 5.369688 Umax_fit (Bohr) 10.424437 (Ang) 5.516372 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.107986 -0.001676 18.505892 18.396230 18.397906 18.397906 0.5748333 0.119645 -0.001227 18.790457 18.669585 18.670812 18.670812 0.6244289 0.132588 -0.000648 18.966933 18.833697 18.834345 18.834345 0.6783034 0.146948 0.000072 19.020905 18.874029 18.873957 18.873957 0.7368261 0.162859 0.000939 18.940885 18.778965 18.778026 18.778026 0.8003980 0.180440 0.001950 18.719473 18.540983 18.539033 18.539033 0.8694547 0.199790 0.003094 18.354332 18.157636 18.154542 18.154542 0.9444696 0.220983 0.004351 17.848828 17.632196 17.627845 17.627845 1.0259566 0.244055 0.005690 17.212219 16.973854 16.968164 16.968164 1.1144741 0.269007 0.007069 16.459327 16.197389 16.190320 16.190320 1.2106288 0.295803 0.008441 15.609678 15.322316 15.313875 15.313875 1.3150795 0.324369 0.009747 14.686195 14.371573 14.361826 14.361826 1.4285420 0.354605 0.010930 13.713600 13.369925 13.358995 13.358995 1.5517938 0.386386 0.011934 12.716723 12.342271 12.330337 12.330337 1.6856795 0.419565 0.012711 11.718937 11.312083 11.299372 11.299372 1.8311167 0.453973 0.013229 10.740890 10.300146 10.286917 10.286917 1.9891018 0.489413 0.013476 9.799651 9.323714 9.310238 9.310238 2.1607176 0.525637 0.013457 8.908287 8.396107 8.382650 8.382650 2.3471402 0.562333 0.013198 8.075850 7.526715 7.513517 7.513517 2.5496469 0.599099 0.012739 7.307667 6.721307 6.708568 6.708568 2.7696254 0.635421 0.012123 6.605844 5.982547 5.970423 5.970423 3.0085833 0.670665 0.011399 5.969863 5.310597 5.299198 5.299198 3.2681580 0.704089 0.010610 5.397212 4.703733 4.693123 4.693123 3.5501283 0.734864 0.009793 4.883966 4.158896 4.149102 4.149102 3.8564264 0.762126 0.008979 4.425309 3.672163 3.663184 3.663184 4.1891513 0.785026 0.008188 4.015957 3.239119 3.230931 3.230931 4.5505832 0.802796 0.007437 3.650499 2.855139 2.847703 2.847703 4.9431986 0.814795 0.006733 3.323651 2.515588 2.508855 2.508855 5.3696881 0.820565 0.006081 3.030444 2.215960 2.209879 2.209879 5.8329741 0.819853 0.005481 2.766346 1.951975 1.946494 1.946494 6.3362320 0.812628 0.004932 2.527332 1.719637 1.714705 1.714705 6.8829095 0.799081 0.004431 2.309920 1.515271 1.510840 1.510840 7.4767540 0.779602 0.003974 2.111167 1.335539 1.331566 1.331566 8.1218335 0.754754 0.003557 1.928643 1.177447 1.173889 1.173889 8.8225697 0.725234 0.003178 1.760385 1.038329 1.035152 1.035152 ============================= 3.4 MP2 results # Total energies # With solvated electron(s) -457.27587382 # No solvated electrons -457.25644015 # VEBE (eV) 0.52882 # Umax (Bohr) 10.147244 (Ang) 5.369688 Umax_fit (Bohr) 10.337889 (Ang) 5.470573 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.109017 -0.004496 18.288558 18.175045 18.179541 18.179541 0.5748333 0.121617 -0.004224 18.566339 18.440498 18.444722 18.444722 0.6244289 0.135661 -0.003755 18.740007 18.600591 18.604346 18.604346 0.6783034 0.151286 -0.003058 18.795842 18.641498 18.644556 18.644556 0.7368261 0.168616 -0.002112 18.722838 18.552110 18.554222 18.554222 0.8003980 0.187757 -0.000910 18.513787 18.325120 18.326030 18.326030 0.8694547 0.208786 0.000543 18.166177 17.957934 17.957391 17.957391 0.9444696 0.231749 0.002224 17.682807 17.453282 17.451058 17.451058 1.0259566 0.256647 0.004086 17.071992 16.819431 16.815345 16.815345 1.1144741 0.283443 0.006070 16.347309 16.069936 16.063866 16.063866 1.2106288 0.312059 0.008097 15.526852 15.222890 15.214793 15.214793 1.3150795 0.342388 0.010077 14.632075 14.299764 14.289687 14.289687 1.4285420 0.374298 0.011921 13.686340 13.323963 13.312042 13.312042 1.5517938 0.407641 0.013539 12.713365 12.319263 12.305724 12.305724 1.6856795 0.442263 0.014859 11.735750 11.308346 11.293487 11.293487 1.8311167 0.477995 0.015830 10.773752 10.311587 10.295757 10.295757 1.9891018 0.514652 0.016430 9.844419 9.346198 9.329768 9.329768 2.1607176 0.552008 0.016664 8.961117 8.425773 8.409109 8.409109 2.3471402 0.589777 0.016561 8.133422 7.560206 7.543644 7.543644 2.5496469 0.627582 0.016170 7.367316 6.755904 6.739734 6.739734 2.7696254 0.664927 0.015547 6.665594 6.016214 6.000666 6.000666 3.0085833 0.701189 0.014754 6.028381 5.341946 5.327192 5.327192 3.2681580 0.735616 0.013848 5.453708 4.731940 4.718092 4.718092 3.5501283 0.767351 0.012877 4.938059 4.183584 4.170707 4.170707 3.8564264 0.795484 0.011883 4.476889 3.693289 3.681405 3.681405 4.1891513 0.819101 0.010898 4.065061 3.256858 3.245960 3.245960 4.5505832 0.837359 0.009944 3.697211 2.869796 2.859852 2.859852 4.9431986 0.849539 0.009036 3.368031 2.527528 2.518492 2.518492 5.3696881 0.855113 0.008182 3.072490 2.225560 2.217377 2.217377 5.8329741 0.853774 0.007387 2.805982 1.959596 1.952208 1.952208 6.3362320 0.845465 0.006652 2.564421 1.725608 1.718956 1.718956 6.8829095 0.830380 0.005974 2.344289 1.519884 1.513909 1.513909 7.4767540 0.808944 0.005353 2.142638 1.339047 1.333694 1.333694 8.1218335 0.781782 0.004785 1.957063 1.180066 1.175281 1.175281 8.8225697 0.749676 0.004266 1.785654 1.040244 1.035978 1.035978 ============================= 3.4 LDA results # Total energies # With solvated electron(s) -455.19924609 # No solvated electrons -455.15740346 # VEBE (eV) 1.13860 # Umax (Angstrom) : 5.369688 Umax_fit (Angstrom): 5.335930 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.130028 -0.018094 18.393182 18.245060 18.263154 18.263154 0.5748333 0.144255 -0.017063 18.673279 18.511961 18.529024 18.529024 0.6244289 0.160031 -0.015464 18.850045 18.674550 18.690014 18.690014 0.6783034 0.177473 -0.013249 18.910068 18.719346 18.732595 18.732595 0.7368261 0.196675 -0.010393 18.842521 18.635453 18.645846 18.645846 0.8003980 0.217696 -0.006906 18.640200 18.415598 18.422504 18.422504 0.8694547 0.240552 -0.002839 18.300398 18.057007 18.059846 18.059846 0.9444696 0.265210 0.001717 17.825518 17.562025 17.560308 17.560308 1.0259566 0.291585 0.006623 17.223315 16.938353 16.931730 16.931730 1.1144741 0.319554 0.011710 16.506697 16.198853 16.187143 16.187143 1.2106288 0.348962 0.016777 15.693062 15.360877 15.344100 15.344100 1.3150795 0.379635 0.021611 14.803218 14.445194 14.423583 14.423583 1.4285420 0.411403 0.026005 13.860022 13.474624 13.448619 13.448619 1.5517938 0.444107 0.029775 12.886877 12.472545 12.442770 12.442770 1.6856795 0.477606 0.032777 11.906295 11.461466 11.428689 11.428689 1.8311167 0.511775 0.034921 10.938667 10.461813 10.426892 10.426892 1.9891018 0.546486 0.036174 10.001361 9.491050 9.454875 9.454875 2.1607176 0.581591 0.036565 9.108194 8.563168 8.526603 8.526603 2.3471402 0.616892 0.036169 8.269266 7.688543 7.652374 7.652374 2.5496469 0.652104 0.035099 7.491094 6.874088 6.838990 6.838990 2.7696254 0.686824 0.033490 6.776963 6.123629 6.090139 6.090139 3.0085833 0.720497 0.031484 6.127414 5.438400 5.406916 5.406916 3.2681580 0.752419 0.029217 5.540790 4.817588 4.788371 4.788371 3.5501283 0.781741 0.026811 5.013790 4.258860 4.232049 4.232049 3.8564264 0.807524 0.024369 4.541983 3.758828 3.734459 3.734459 4.1891513 0.828792 0.021971 4.120265 3.313443 3.291472 3.291472 4.5505832 0.844619 0.019674 3.743243 2.918298 2.898623 2.898623 4.9431986 0.854206 0.017520 3.405546 2.568861 2.551340 2.551340 5.3696881 0.856957 0.015531 3.102067 2.260641 2.245110 2.245110 5.8329741 0.852538 0.013717 2.828129 1.989307 1.975591 1.975591 6.3362320 0.840911 0.012079 2.579600 1.750768 1.738689 1.738689 6.8829095 0.822332 0.010612 2.352943 1.541223 1.530611 1.530611 7.4767540 0.797333 0.009305 2.145226 1.357198 1.347893 1.347893 8.1218335 0.766670 0.008148 1.954082 1.195560 1.187412 1.187412 8.8225697 0.731264 0.007127 1.777654 1.053516 1.046389 1.046389 ============================= 3.4 B3LYP results # Total energies # With solvated electron(s) -458.56370527 # No solvated electrons -458.53076424 # VEBE (eV) 0.89637 # Umax (Bohr) 10.147244 (Ang) 5.369688 Umax_fit (Bohr) 10.548959 (Ang) 5.582266 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.133974 -0.017841 18.431334 18.279519 18.297360 18.297360 0.5748333 0.146802 -0.016305 18.708746 18.545639 18.561944 18.561944 0.6244289 0.160804 -0.014204 18.880978 18.705970 18.720174 18.720174 0.6783034 0.176086 -0.011516 18.934415 18.746813 18.758329 18.758329 0.7368261 0.192743 -0.008246 18.858172 18.657183 18.665429 18.665429 0.8003980 0.210864 -0.004431 18.645165 18.429870 18.434301 18.434301 0.8694547 0.230513 -0.000147 18.292991 18.062331 18.062478 18.062478 0.9444696 0.251734 0.004495 17.804529 17.557290 17.552795 17.552795 1.0259566 0.274545 0.009347 17.188145 16.922947 16.913600 16.913600 1.1144741 0.298942 0.014237 16.457429 16.172724 16.158487 16.158487 1.2106288 0.324896 0.018972 15.630466 15.324542 15.305570 15.305570 1.3150795 0.352365 0.023358 14.728695 14.399688 14.376330 14.376330 1.4285420 0.381300 0.027214 13.775484 13.421398 13.394184 13.394184 1.5517938 0.411643 0.030389 12.794591 12.413337 12.382948 12.382948 1.6856795 0.443331 0.032775 11.808709 11.398153 11.365378 11.365378 1.8311167 0.476284 0.034314 10.838240 10.396270 10.361956 10.361956 1.9891018 0.510397 0.035007 9.900420 9.425029 9.390022 9.390022 2.1607176 0.545520 0.034905 9.008824 8.498209 8.463304 8.463304 2.3471402 0.581434 0.034105 8.173245 7.625916 7.591811 7.591811 2.5496469 0.617828 0.032728 7.399869 6.814769 6.782042 6.782042 2.7696254 0.654268 0.030912 6.691663 6.068306 6.037395 6.037395 3.0085833 0.690183 0.028794 6.048885 5.387496 5.358702 5.358702 3.2681580 0.724854 0.026501 5.469650 4.771298 4.744796 4.744796 3.5501283 0.757431 0.024143 4.950482 4.217193 4.193051 4.193051 3.8564264 0.786973 0.021806 4.486820 3.721654 3.699848 3.699848 4.1891513 0.812498 0.019557 4.073468 3.280527 3.260969 3.260969 4.5505832 0.833057 0.017440 3.704954 2.889337 2.871897 2.871897 4.9431986 0.847799 0.015483 3.375831 2.543515 2.528032 2.528032 5.3696881 0.856045 0.013698 3.080899 2.238552 2.224854 2.224854 5.8329741 0.857341 0.012087 2.815373 1.970118 1.958031 1.958031 6.3362320 0.851498 0.010645 2.574989 1.734135 1.723491 1.723491 6.8829095 0.838601 0.009361 2.356066 1.526827 1.517465 1.517465 7.4767540 0.819001 0.008224 2.155523 1.344746 1.336522 1.336522 8.1218335 0.793282 0.007219 1.970852 1.184790 1.177571 1.177571 8.8225697 0.762216 0.006332 1.800080 1.044196 1.037864 1.037864 ============================= 3.4 BHLYP results # Total energies # With solvated electron(s) -458.29017407 # No solvated electrons -458.26522988 # VEBE (eV) 0.67877 # Umax (Angstrom) : 5.832974 Umax_fit (Angstrom): 5.679128 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.126780 -0.015096 18.471717 18.329841 18.344937 18.344937 0.5748333 0.138653 -0.013539 18.749943 18.597751 18.611290 18.611290 0.6244289 0.151626 -0.011488 18.921555 18.758441 18.769929 18.769929 0.6783034 0.165820 -0.008935 18.972678 18.797923 18.806858 18.806858 0.7368261 0.181355 -0.005891 18.892259 18.705013 18.710904 18.710904 0.8003980 0.198349 -0.002399 18.673174 18.472426 18.474825 18.474825 0.8694547 0.216906 0.001466 18.313139 18.097699 18.096233 18.096233 0.9444696 0.237111 0.005599 17.815319 17.583807 17.578208 17.578208 1.0259566 0.259026 0.009869 17.188521 16.939364 16.929495 16.929495 1.1144741 0.282690 0.014123 16.446902 16.178335 16.164212 16.164212 1.2106288 0.308110 0.018196 15.609181 15.319267 15.301071 15.301071 1.3150795 0.335273 0.021923 14.697430 14.384080 14.362157 14.362157 1.4285420 0.364141 0.025154 13.735578 13.396591 13.371437 13.371437 1.5517938 0.394654 0.027763 12.747812 12.380921 12.353158 12.353158 1.6856795 0.426733 0.029665 11.757082 11.360014 11.330349 11.330349 1.8311167 0.460269 0.030820 10.783860 10.354411 10.323591 10.323591 1.9891018 0.495111 0.031234 9.845272 9.381394 9.350160 9.350160 2.1607176 0.531058 0.030962 8.954643 8.454547 8.423585 8.423585 2.3471402 0.567831 0.030091 8.121419 7.583680 7.553588 7.553588 2.5496469 0.605052 0.028735 7.351387 6.775071 6.746335 6.746335 2.7696254 0.642226 0.027017 6.647117 6.031908 6.004891 6.004891 3.0085833 0.678722 0.025058 6.008505 5.354841 5.329783 5.329783 3.2681580 0.713780 0.022970 5.433370 4.742560 4.719590 4.719590 3.5501283 0.746529 0.020847 4.918014 4.192332 4.171485 4.171485 3.8564264 0.776033 0.018764 4.457742 3.700474 3.681710 3.681710 4.1891513 0.801341 0.016777 4.047295 3.262731 3.245954 3.245954 4.5505832 0.821559 0.014921 3.681207 2.874569 2.859647 2.859647 4.9431986 0.835910 0.013218 3.354084 2.531391 2.518174 2.518174 5.3696881 0.843796 0.011674 3.060814 2.228692 2.217018 2.217018 5.8329741 0.844842 0.010290 2.796712 1.962160 1.951870 1.951870 6.3362320 0.838922 0.009057 2.557613 1.727749 1.718692 1.718692 6.8829095 0.826167 0.007966 2.339923 1.521721 1.513756 1.513756 7.4767540 0.806947 0.007001 2.140619 1.340674 1.333672 1.333672 8.1218335 0.781843 0.006151 1.957236 1.181544 1.175393 1.175393 8.8225697 0.751599 0.005402 1.787808 1.041610 1.036209 1.036209 ============================= 3.6 HF results # Total energies # With solvated electron(s) -456.10790569 # No solvated electrons -456.09590773 # VEBE (eV) 0.32648 # Umax (Bohr) 11.022728 (Ang) 5.832974 Umax_fit (Bohr) 11.089271 (Ang) 5.868187 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.096658 -0.001191 18.494595 18.396746 18.397937 18.397937 0.5748333 0.107278 -0.000847 18.778126 18.670001 18.670848 18.670848 0.6244289 0.119093 -0.000395 18.953485 18.833997 18.834392 18.834392 0.6783034 0.132233 0.000179 19.006253 18.874199 18.874020 18.874020 0.7368261 0.146826 0.000879 18.924937 18.778990 18.778111 18.778111 0.8003980 0.162993 0.001709 18.702136 18.540852 18.539143 18.539143 0.8694547 0.180840 0.002660 18.335518 18.157338 18.154678 18.154678 0.9444696 0.200449 0.003716 17.828453 17.631720 17.628004 17.628004 1.0259566 0.221876 0.004853 17.190213 16.973190 16.968337 16.968337 1.1144741 0.245148 0.006038 16.435638 16.196528 16.190490 16.190490 1.2106288 0.270261 0.007227 15.584282 15.321248 15.314021 15.314021 1.3150795 0.297183 0.008371 14.659104 14.370292 14.361921 14.361921 1.4285420 0.325861 0.009418 13.684872 13.368429 13.359011 13.359011 1.5517938 0.356223 0.010317 12.686473 12.340567 12.330250 12.330250 1.6856795 0.388183 0.011023 11.687347 11.310187 11.299164 11.299164 1.8311167 0.421636 0.011505 10.708219 10.298088 10.286583 10.286583 1.9891018 0.456447 0.011750 9.766235 9.321537 9.309788 9.309788 2.1607176 0.492437 0.011759 8.874544 8.393866 8.382107 8.382107 2.3471402 0.529355 0.011554 8.042271 7.524469 7.512915 7.512915 2.5496469 0.566858 0.011167 7.274807 6.719117 6.707949 6.707949 2.7696254 0.604483 0.010640 6.574308 5.980465 5.969825 5.969825 3.0085833 0.641636 0.010013 5.940288 5.308665 5.298652 5.298652 3.2681580 0.677588 0.009325 5.370239 4.701976 4.692651 4.692651 3.5501283 0.711501 0.008611 4.860214 4.157324 4.148713 4.148713 3.8564264 0.742461 0.007897 4.405335 3.670772 3.662875 3.662875 4.1891513 0.769537 0.007204 4.000229 3.237896 3.230692 3.230692 4.5505832 0.791843 0.006545 3.639363 2.854066 2.847521 2.847521 4.9431986 0.808602 0.005929 3.317318 2.514644 2.508715 2.508715 5.3696881 0.819209 0.005358 3.028978 2.215127 2.209769 2.209769 5.8329741 0.823270 0.004835 2.769674 1.951239 1.946404 1.946404 6.3362320 0.820631 0.004357 2.535262 1.718988 1.714630 1.714630 6.8829095 0.811386 0.003921 2.322166 1.514702 1.510781 1.510781 7.4767540 0.795854 0.003524 2.127377 1.335047 1.331523 1.331523 8.1218335 0.774554 0.003162 1.948419 1.177028 1.173866 1.173866 8.8225697 0.748154 0.002831 1.783303 1.037980 1.035149 1.035149 ============================= 3.6 MP2 results # Total energies # With solvated electron(s) -457.27442729 # No solvated electrons -457.25679240 # VEBE (eV) 0.47987 # Umax (Bohr) 11.022728 (Ang) 5.832974 Umax_fit (Bohr) 10.950604 (Ang) 5.794808 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.098424 -0.003766 18.278104 18.175914 18.179680 18.179680 0.5748333 0.109947 -0.003557 18.554813 18.441309 18.444866 18.444866 0.6244289 0.122815 -0.003176 18.727314 18.601323 18.604499 18.604499 0.6783034 0.137160 -0.002597 18.781881 18.642124 18.644721 18.644721 0.7368261 0.153103 -0.001798 18.707507 18.552606 18.554404 18.554404 0.8003980 0.170755 -0.000770 18.496985 18.325460 18.326230 18.326230 0.8694547 0.190200 0.000483 18.147808 17.958091 17.957608 17.957608 0.9444696 0.211497 0.001942 17.662785 17.453230 17.451288 17.451288 1.0259566 0.234669 0.003569 17.050247 16.819147 16.815578 16.815578 1.1144741 0.259709 0.005312 16.323795 16.069398 16.064086 16.064086 1.2106288 0.286574 0.007102 15.501552 15.222080 15.214978 15.214978 1.3150795 0.315200 0.008861 14.605011 14.298672 14.289811 14.289811 1.4285420 0.345502 0.010505 13.657582 13.322585 13.312080 13.312080 1.5517938 0.377392 0.011956 12.683043 12.317607 12.305651 12.305651 1.6856795 0.410772 0.013147 11.704059 11.306434 11.293287 11.293287 1.8311167 0.445537 0.014031 10.740963 10.309457 10.295426 10.295426 1.9891018 0.481566 0.014586 9.810883 9.343903 9.329317 9.329317 2.1607176 0.518696 0.014812 8.927260 8.423376 8.408564 8.408564 2.3471402 0.556700 0.014735 8.099742 7.557777 7.543042 7.543042 2.5496469 0.595256 0.014397 7.334372 6.753513 6.739116 6.739116 2.7696254 0.633917 0.013850 6.633990 6.013923 6.000073 6.000073 3.0085833 0.672094 0.013147 5.998751 5.339804 5.326657 5.326657 3.2681580 0.709051 0.012341 5.426687 4.729977 4.717636 4.717636 3.5501283 0.743921 0.011477 4.914262 4.181818 4.170340 4.170340 3.8564264 0.775746 0.010592 4.456871 3.691717 3.681125 3.681125 4.1891513 0.803532 0.009715 4.049288 3.255472 3.245757 3.245757 4.5505832 0.826319 0.008865 3.686030 2.868577 2.859711 2.859711 4.9431986 0.843253 0.008058 3.361650 2.526455 2.518397 2.518397 5.3696881 0.853654 0.007301 3.070968 2.224615 2.217314 2.217314 5.8329741 0.857069 0.006597 2.809235 1.958763 1.952166 1.952166 6.3362320 0.853307 0.005948 2.572235 1.724876 1.718928 1.718928 6.8829095 0.842454 0.005351 2.356346 1.519243 1.513892 1.513892 7.4767540 0.824857 0.004804 2.158545 1.338492 1.333688 1.333688 8.1218335 0.801091 0.004303 1.976379 1.179591 1.175288 1.175288 8.8225697 0.771909 0.003845 1.807910 1.039845 1.036001 1.036001 ============================= 3.6 LDA results # Total energies # With solvated electron(s) -455.19685598 # No solvated electrons -455.15784381 # VEBE (eV) 1.06158 # Umax (Angstrom) : 5.832974 Umax_fit (Angstrom): 5.615185 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.121145 -0.017137 18.384596 18.246314 18.263451 18.263451 0.5748333 0.134503 -0.016189 18.663839 18.513147 18.529336 18.529336 0.6244289 0.149321 -0.014707 18.839664 18.675636 18.690343 18.690343 0.6783034 0.165711 -0.012644 18.898652 18.720297 18.732941 18.732941 0.7368261 0.183763 -0.009976 18.829972 18.636233 18.646209 18.646209 0.8003980 0.203532 -0.006711 18.626414 18.416171 18.422882 18.422882 0.8694547 0.225036 -0.002897 18.285271 18.057338 18.060235 18.060235 0.9444696 0.248249 0.001381 17.808947 17.562079 17.560698 17.560698 1.0259566 0.273101 0.005992 17.205206 16.938097 16.932105 16.932105 1.1144741 0.299486 0.010777 16.486967 16.198258 16.187481 16.187481 1.2106288 0.327276 0.015547 15.671645 15.359916 15.344369 15.344369 1.3150795 0.356331 0.020101 14.780078 14.443848 14.423747 14.423747 1.4285420 0.386523 0.024244 13.835162 13.472883 13.448639 13.448639 1.5517938 0.417742 0.027802 12.860353 12.470413 12.442611 12.442611 1.6856795 0.449910 0.030640 11.878233 11.458963 11.428323 11.428323 1.8311167 0.482964 0.032670 10.909275 10.458981 10.426311 10.426311 1.9891018 0.516851 0.033862 9.970940 9.487951 9.454089 9.454089 2.1607176 0.551492 0.034240 9.077136 8.559885 8.525644 8.525644 2.3471402 0.586754 0.033876 8.238050 7.685172 7.651296 7.651296 2.5496469 0.622414 0.032875 7.460271 6.870732 6.837857 6.837857 2.7696254 0.658122 0.031363 6.747142 6.120383 6.089020 6.089020 3.0085833 0.693371 0.029476 6.099241 5.435346 5.405871 5.405871 3.2681580 0.727482 0.027341 5.514928 4.814787 4.787446 4.787446 3.5501283 0.759614 0.025074 4.990886 4.256346 4.231272 4.231272 3.8564264 0.788793 0.022772 4.522633 3.756612 3.733840 3.733840 4.1891513 0.813977 0.020512 4.104980 3.311515 3.291003 3.291003 4.5505832 0.834128 0.018349 3.732413 2.916634 2.898285 2.898285 4.9431986 0.848303 0.016321 3.399411 2.567429 2.551108 2.551108 5.3696881 0.855741 0.014451 3.100700 2.259411 2.244960 2.244960 5.8329741 0.855937 0.012748 2.831439 1.988250 1.975502 1.975502 6.3362320 0.848694 0.011214 2.587341 1.749861 1.738647 1.738647 6.8829095 0.834135 0.009843 2.364743 1.540451 1.530608 1.530608 7.4767540 0.812693 0.008625 2.160618 1.356550 1.347925 1.347925 8.1218335 0.785067 0.007547 1.972545 1.195026 1.187479 1.187479 8.8225697 0.752152 0.006596 1.798641 1.053085 1.046489 1.046489 ============================= 3.6 B3LYP results # Total energies # With solvated electron(s) -458.56206177 # No solvated electrons -458.53128277 # VEBE (eV) 0.83754 # Umax (Bohr) 11.022728 (Ang) 5.832974 Umax_fit (Bohr) 11.147918 (Ang) 5.899222 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.124364 -0.016662 18.421731 18.280705 18.297367 18.297367 0.5748333 0.136384 -0.015257 18.698342 18.546701 18.561958 18.561958 0.6244289 0.149512 -0.013328 18.869714 18.706874 18.720202 18.720202 0.6783034 0.163849 -0.010851 18.922228 18.747528 18.758379 18.758379 0.7368261 0.179486 -0.007829 18.844993 18.657678 18.665507 18.665507 0.8003980 0.196505 -0.004296 18.630919 18.430118 18.434414 18.434414 0.8694547 0.214972 -0.000321 18.277601 18.062308 18.062629 18.062629 0.9444696 0.234931 0.003992 17.787915 17.556976 17.552984 17.552984 1.0259566 0.256410 0.008508 17.170228 16.922326 16.913818 16.913818 1.1144741 0.279413 0.013063 16.438134 16.171784 16.158721 16.158721 1.2106288 0.303932 0.017480 15.609729 15.323277 15.305797 15.305797 1.3150795 0.329953 0.021578 14.706473 14.398098 14.376520 14.376520 1.4285420 0.357459 0.025186 13.751762 13.419489 13.394303 13.394303 1.5517938 0.386436 0.028163 12.769399 12.411126 12.382963 12.382963 1.6856795 0.416874 0.030406 11.782136 11.395668 11.365262 11.365262 1.8311167 0.448755 0.031859 10.810450 10.393554 10.361695 10.361695 1.9891018 0.482039 0.032522 9.871658 9.422140 9.389618 9.389618 2.1607176 0.516645 0.032442 8.979422 8.495219 8.462777 8.462777 2.3471402 0.552419 0.031706 8.143617 7.622904 7.591198 7.591198 2.5496469 0.589110 0.030429 7.370500 6.811818 6.781389 6.781389 2.7696254 0.626343 0.028739 6.663094 6.065490 6.036751 6.036751 3.0085833 0.663592 0.026765 6.021702 5.384874 5.358110 5.358110 3.2681580 0.700172 0.024625 5.444460 4.768912 4.744287 4.744287 3.5501283 0.735246 0.022423 4.927887 4.215064 4.192641 4.192641 3.8564264 0.767850 0.020241 4.467390 3.719780 3.699540 3.699540 4.1891513 0.796949 0.018141 4.057702 3.278893 3.260753 3.260753 4.5505832 0.821501 0.016165 3.693255 2.887919 2.871754 2.871754 4.9431986 0.840533 0.014341 3.368475 2.542283 2.527942 2.527942 5.3696881 0.853222 0.012679 3.078023 2.237479 2.224800 2.224800 5.8329741 0.858967 0.011182 2.816968 1.969182 1.958001 1.958001 6.3362320 0.857433 0.009844 2.580909 1.733320 1.723476 1.723476 6.8829095 0.848582 0.008656 2.366048 1.526122 1.517466 1.517466 7.4767540 0.832669 0.007606 2.169210 1.344146 1.336540 1.336540 8.1218335 0.810212 0.006677 1.987823 1.184289 1.177611 1.177611 8.8225697 0.781942 0.005859 1.819871 1.043788 1.037929 1.037929 ============================= 3.6 BHLYP results # Total energies # With solvated electron(s) -458.28863863 # No solvated electrons -458.26575361 # VEBE (eV) 0.62273 # Umax (Angstrom) : 5.832974 Umax_fit (Angstrom): 5.991622 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.116088 -0.013825 18.461035 18.331122 18.344947 18.344947 0.5748333 0.127085 -0.012430 18.738391 18.598876 18.611306 18.611306 0.6244289 0.139119 -0.010584 18.909075 18.759372 18.769956 18.769956 0.6783034 0.152302 -0.008275 18.959205 18.798628 18.806903 18.806903 0.7368261 0.166751 -0.005515 18.877725 18.705459 18.710974 18.710974 0.8003980 0.182581 -0.002340 18.657506 18.472585 18.474925 18.474925 0.8694547 0.199895 0.001183 18.296261 18.097549 18.096366 18.096366 0.9444696 0.218784 0.004959 17.797156 17.583331 17.578372 17.578372 1.0259566 0.239319 0.008868 17.169002 16.938551 16.929683 16.929683 1.1144741 0.261553 0.012771 16.425964 16.177182 16.164411 16.164411 1.2106288 0.285516 0.016515 15.586775 15.317774 15.301259 15.301259 1.3150795 0.311223 0.019949 14.673532 14.382258 14.362309 14.362309 1.4285420 0.338675 0.022934 13.710198 13.394457 13.371523 13.371523 1.5517938 0.367859 0.025354 12.721008 12.378503 12.353149 12.353149 1.6856795 0.398750 0.027127 11.728974 11.357351 11.330224 11.330224 1.8311167 0.431299 0.028214 10.754639 10.351554 10.323340 10.323340 1.9891018 0.465424 0.028619 9.815213 9.378408 9.349789 9.349789 2.1607176 0.500990 0.028391 8.924104 8.451505 8.423114 8.423114 2.3471402 0.537784 0.027609 8.090835 7.580660 7.553051 7.553051 2.5496469 0.575490 0.026376 7.321264 6.772150 6.745774 6.745774 2.7696254 0.613668 0.024805 6.618015 6.029152 6.004347 6.004347 3.0085833 0.651732 0.023009 5.981025 5.352301 5.329292 5.329292 3.2681580 0.688951 0.021091 5.408127 4.740267 4.719176 4.719176 3.5501283 0.724456 0.019139 4.895615 4.190298 4.171159 4.171159 3.8564264 0.757280 0.017222 4.438750 3.698692 3.681470 3.681470 4.1891513 0.786408 0.015393 4.032196 3.261182 3.245789 3.245789 4.5505832 0.810844 0.013684 3.670385 2.873225 2.859540 2.859540 4.9431986 0.829687 0.012117 3.347793 2.530223 2.518106 2.518106 5.3696881 0.842195 0.010698 3.059169 2.227673 2.216974 2.216974 5.8329741 0.847847 0.009427 2.799687 1.961268 1.951840 1.951840 6.3362320 0.846384 0.008298 2.565055 1.726969 1.718671 1.718671 6.8829095 0.837824 0.007299 2.351568 1.521043 1.513745 1.513745 7.4767540 0.822450 0.006418 2.156124 1.340092 1.333674 1.333674 8.1218335 0.800784 0.005641 1.976195 1.181053 1.175412 1.175412 8.8225697 0.773532 0.004957 1.809781 1.041205 1.036248 1.036248 ============================= 3.8 HF results # Total energies # With solvated electron(s) -456.10735862 # No solvated electrons -456.09633395 # VEBE (eV) 0.30000 # Umax (Bohr) 11.973748 (Ang) 6.336232 Umax_fit (Bohr) 11.735806 (Ang) 6.210319 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.086994 -0.000818 18.484955 18.397143 18.397961 18.397961 0.5748333 0.096696 -0.000555 18.767572 18.670321 18.670876 18.670876 0.6244289 0.107511 -0.000200 18.941939 18.834228 18.834428 18.834428 0.6783034 0.119562 0.000260 18.993630 18.874328 18.874068 18.874068 0.7368261 0.132974 0.000830 18.911150 18.779006 18.778176 18.778176 0.8003980 0.147865 0.001515 18.687094 18.540744 18.539229 18.539229 0.8694547 0.164342 0.002311 18.319128 18.157097 18.154786 18.154786 0.9444696 0.182497 0.003205 17.810629 17.631337 17.628132 17.628132 1.0259566 0.202399 0.004178 17.170877 16.972656 16.968478 16.968478 1.1144741 0.224091 0.005200 16.414725 16.195834 16.190634 16.190634 1.2106288 0.247593 0.006235 15.561746 15.320388 15.314153 15.314153 1.3150795 0.272908 0.007240 14.634928 14.369260 14.362020 14.362020 1.4285420 0.300016 0.008168 13.659072 13.367224 13.359056 13.359056 1.5517938 0.328890 0.008971 12.659111 12.339192 12.330221 12.330221 1.6856795 0.359491 0.009610 11.658536 11.308655 11.299045 11.299045 1.8311167 0.391765 0.010056 10.678131 10.296422 10.286366 10.286366 1.9891018 0.425638 0.010291 9.735114 9.319767 9.309476 9.309476 2.1607176 0.460988 0.010319 8.842703 8.392033 8.381714 8.381714 2.3471402 0.497631 0.010155 8.010096 7.522620 7.512465 7.512465 2.5496469 0.535285 0.009827 7.242756 6.717298 6.707471 6.707471 2.7696254 0.573552 0.009371 6.542901 5.978720 5.969348 5.969348 3.0085833 0.611892 0.008825 5.910096 5.307028 5.298203 5.298203 3.2681580 0.649619 0.008223 5.341868 4.700472 4.692249 4.692249 3.5501283 0.685913 0.007596 4.834281 4.155964 4.148368 4.148368 3.8564264 0.719847 0.006969 4.382435 3.669557 3.662589 3.662589 4.1891513 0.750442 0.006359 3.980902 3.236819 3.230460 3.230460 4.5505832 0.776728 0.005780 3.624061 2.853113 2.847333 2.847333 4.9431986 0.797816 0.005238 3.306378 2.513800 2.508562 2.508562 5.3696881 0.812967 0.004738 3.022607 2.214379 2.209641 2.209641 5.8329741 0.821648 0.004280 2.767944 1.950576 1.946296 1.946296 6.3362320 0.823579 0.003863 2.538119 1.718403 1.714540 1.714540 6.8829095 0.818739 0.003483 2.329447 1.514191 1.510708 1.510708 7.4767540 0.807364 0.003137 2.138834 1.334607 1.331470 1.331470 8.1218335 0.789907 0.002821 1.963743 1.176656 1.173835 1.173835 8.8225697 0.766996 0.002532 1.802139 1.037675 1.035143 1.035143 ============================= 3.8 MP2 results # Total energies # With solvated electron(s) -457.27315528 # No solvated electrons -457.25711618 # VEBE (eV) 0.43645 # Umax (Bohr) 11.973748 (Ang) 6.336232 Umax_fit (Bohr) 11.536104 (Ang) 6.104641 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.089296 -0.003162 18.269068 18.176610 18.179772 18.179772 0.5748333 0.099865 -0.003001 18.544827 18.441961 18.444962 18.444962 0.6244289 0.111686 -0.002690 18.716288 18.601912 18.604602 18.604602 0.6783034 0.124885 -0.002205 18.769720 18.642630 18.644835 18.644835 0.7368261 0.139583 -0.001525 18.694114 18.553006 18.554531 18.554531 0.8003980 0.155886 -0.000640 18.482260 18.325734 18.326374 18.326374 0.8694547 0.173886 0.000447 18.131655 17.958216 17.957769 17.957769 0.9444696 0.193652 0.001721 17.645116 17.453185 17.451464 17.451464 1.0259566 0.215222 0.003150 17.030985 16.818913 16.815763 16.815763 1.1144741 0.238609 0.004687 16.302879 16.068957 16.064270 16.064270 1.2106288 0.263799 0.006272 15.478945 15.221418 15.215146 15.215146 1.3150795 0.290761 0.007836 14.580705 14.297780 14.289944 14.289944 1.4285420 0.319451 0.009304 13.631608 13.321461 13.312157 13.312157 1.5517938 0.349822 0.010606 12.655474 12.316258 12.305652 12.305652 1.6856795 0.381824 0.011680 11.675022 11.304878 11.293198 11.293198 1.8311167 0.415409 0.012483 10.710647 10.307721 10.295238 10.295238 1.9891018 0.450508 0.012992 9.779542 9.342026 9.329034 9.329034 2.1607176 0.487022 0.013206 8.895222 8.421406 8.408200 8.408200 2.3471402 0.524785 0.013148 8.067405 7.555768 7.542620 7.542620 2.5496469 0.563537 0.012854 7.302203 6.751520 6.738666 6.738666 2.7696254 0.602891 0.012370 6.602517 6.011996 5.999625 5.999625 3.0085833 0.642313 0.011746 5.968550 5.337983 5.326238 5.326238 3.2681580 0.681105 0.011027 5.398370 4.728293 4.717265 4.717265 3.5501283 0.718419 0.010256 4.888447 4.180284 4.170028 4.170028 3.8564264 0.753284 0.009466 4.434158 3.690340 3.680874 3.680874 4.1891513 0.784657 0.008683 4.030219 3.254245 3.245562 3.245562 4.5505832 0.811496 0.007925 3.671059 2.867489 2.859563 2.859563 4.9431986 0.832828 0.007207 3.351113 2.525492 2.518285 2.518285 5.3696881 0.847835 0.006534 3.065064 2.223762 2.217229 2.217229 5.8329741 0.855918 0.005910 2.808018 1.958009 1.952100 1.952100 6.3362320 0.856748 0.005335 2.575625 1.724212 1.718877 1.718877 6.8829095 0.850287 0.004807 2.364142 1.518662 1.513855 1.513855 7.4767540 0.836787 0.004324 2.170453 1.337990 1.333666 1.333666 8.1218335 0.816752 0.003881 1.992036 1.179164 1.175284 1.175284 8.8225697 0.790891 0.003474 1.826906 1.039490 1.036015 1.036015 ============================= 3.8 LDA results # Total energies # With solvated electron(s) -455.19476607 # No solvated electrons -455.15823680 # VEBE (eV) 0.99401 # Umax (Angstrom) : 5.832974 Umax_fit (Angstrom): 5.915023 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.113723 -0.016324 18.377366 18.247319 18.263643 18.263643 0.5748333 0.126330 -0.015438 18.655868 18.514100 18.529538 18.529538 0.6244289 0.140317 -0.014047 18.830874 18.676510 18.690557 18.690557 0.6783034 0.155790 -0.012103 18.888957 18.721064 18.733167 18.733167 0.7368261 0.172829 -0.009587 18.819279 18.636863 18.646450 18.646450 0.8003980 0.191488 -0.006505 18.614627 18.416634 18.423139 18.423139 0.8694547 0.211784 -0.002902 18.272290 18.057604 18.060506 18.060506 0.9444696 0.233695 0.001140 17.794674 17.562119 17.560979 17.560979 1.0259566 0.257156 0.005499 17.189543 16.937886 16.932387 16.932387 1.1144741 0.282079 0.010024 16.469827 16.197772 16.187748 16.187748 1.2106288 0.308348 0.014533 15.652951 15.359136 15.344603 15.344603 1.3150795 0.335854 0.018840 14.759775 14.442761 14.423921 14.423921 1.4285420 0.364494 0.022757 13.813218 13.471481 13.448724 13.448724 1.5517938 0.394198 0.026122 12.836776 12.468700 12.442578 12.442578 1.6856795 0.424931 0.028804 11.853081 11.456954 11.428150 11.428150 1.8311167 0.456687 0.030722 10.882670 10.456705 10.425983 10.425983 1.9891018 0.489473 0.031847 9.943080 9.485454 9.453607 9.453607 2.1607176 0.523279 0.032201 9.048304 8.557227 8.525025 8.525025 2.3471402 0.558042 0.031853 8.208613 7.682424 7.650571 7.650571 2.5496469 0.593609 0.030902 7.430678 6.867972 6.837069 6.837069 2.7696254 0.629697 0.029469 6.717915 6.117687 6.088218 6.088218 3.0085833 0.665863 0.027681 6.070963 5.432781 5.405100 5.405100 3.2681580 0.701481 0.025659 5.488227 4.812404 4.786745 4.786745 3.5501283 0.735742 0.023514 4.966409 4.254181 4.230667 4.230667 3.8564264 0.767676 0.021337 4.501018 3.754679 3.733342 3.733342 4.1891513 0.796205 0.019202 4.086816 3.309813 3.290612 3.290612 4.5505832 0.820210 0.017160 3.718200 2.915150 2.897989 2.897989 4.9431986 0.838631 0.015249 3.389524 2.566142 2.550893 2.550893 5.3696881 0.850553 0.013489 3.095361 2.258296 2.244808 2.244808 5.8329741 0.855304 0.011889 2.830703 1.987288 1.975399 1.975399 6.3362320 0.852514 0.010450 2.591098 1.749034 1.738584 1.738584 6.8829095 0.842158 0.009166 2.372739 1.539746 1.530581 1.530581 7.4767540 0.824548 0.008026 2.172480 1.355958 1.347932 1.347932 8.1218335 0.800297 0.007020 1.987817 1.194540 1.187520 1.187520 8.8225697 0.770257 0.006133 1.816820 1.052697 1.046564 1.046564 ============================= 3.8 B3LYP results # Total energies # With solvated electron(s) -458.56059797 # No solvated electrons -458.53171555 # VEBE (eV) 0.78593 # Umax (Bohr) 11.973748 (Ang) 6.336232 Umax_fit (Bohr) 11.719259 (Ang) 6.201562 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.116181 -0.015655 18.413562 18.281726 18.297381 18.297381 0.5748333 0.127499 -0.014359 18.689476 18.547618 18.561977 18.561977 0.6244289 0.139867 -0.012570 18.860097 18.707660 18.720230 18.720230 0.6783034 0.153379 -0.010267 18.911800 18.748154 18.758421 18.758421 0.7368261 0.168119 -0.007453 18.833689 18.658117 18.665570 18.665570 0.8003980 0.184165 -0.004158 18.618668 18.430345 18.434503 18.434503 0.8694547 0.201581 -0.000445 18.264328 18.062302 18.062747 18.062747 0.9444696 0.220409 0.003587 17.773541 17.556719 17.553132 17.553132 1.0259566 0.240679 0.007813 17.154672 16.921806 16.913993 16.913993 1.1144741 0.262404 0.012080 16.421317 16.170993 16.158913 16.158913 1.2106288 0.285588 0.016220 15.591579 15.322211 15.305991 15.305991 1.3150795 0.310231 0.020065 14.686926 14.396760 14.376695 14.376695 1.4285420 0.336342 0.023454 13.730776 13.417888 13.394434 13.394434 1.5517938 0.363935 0.026251 12.746961 12.409277 12.383026 12.383026 1.6856795 0.393041 0.028361 11.758276 11.393596 11.365235 11.365235 1.8311167 0.423692 0.029732 10.785254 10.391294 10.361562 10.361562 1.9891018 0.455904 0.030361 9.845281 9.419738 9.389377 9.389377 2.1607176 0.489661 0.030292 8.952098 8.492729 8.462437 8.462437 2.3471402 0.524875 0.029606 8.115657 7.620387 7.590781 7.590781 2.5496469 0.561366 0.028411 7.342292 6.809337 6.780927 6.780927 2.7696254 0.598822 0.026826 6.635101 6.063104 6.036278 6.036278 3.0085833 0.636785 0.024974 5.994445 5.382634 5.357661 5.357661 3.2681580 0.674622 0.022966 5.418510 4.766854 4.743888 4.743888 3.5501283 0.711532 0.020900 4.903841 4.213209 4.192308 4.192308 3.8564264 0.746566 0.018854 4.445844 3.718132 3.699278 3.699278 4.1891513 0.778663 0.016886 4.039222 3.277445 3.260559 3.260559 4.5505832 0.806718 0.015036 3.678334 2.886653 2.871616 2.871616 4.9431986 0.829662 0.013330 3.357509 2.541177 2.527847 2.527847 5.3696881 0.846543 0.011778 3.071277 2.236513 2.224735 2.224735 5.8329741 0.856611 0.010383 2.814566 1.968338 1.957955 1.957955 6.3362320 0.859386 0.009139 2.582832 1.732585 1.723446 1.723446 6.8829095 0.854690 0.008036 2.372143 1.525489 1.517453 1.517453 7.4767540 0.842665 0.007061 2.179212 1.343608 1.336547 1.336547 8.1218335 0.823741 0.006201 2.001382 1.183843 1.177641 1.177641 8.8225697 0.798591 0.005443 1.836576 1.043428 1.037985 1.037985 ============================= 3.8 BHLYP results # Total energies # With solvated electron(s) -458.28726519 # No solvated electrons -458.26619215 # VEBE (eV) 0.57343 # Umax (Angstrom) : 6.336232 Umax_fit (Angstrom): 6.311743 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.106862 -0.012723 18.451823 18.332238 18.344961 18.344961 0.5748333 0.117089 -0.011464 18.728412 18.599859 18.611323 18.611323 0.6244289 0.128291 -0.009790 18.898273 18.760192 18.769982 18.769982 0.6783034 0.140577 -0.007688 18.947518 18.799253 18.806941 18.806941 0.7368261 0.154058 -0.005168 18.865087 18.705861 18.711029 18.711029 0.8003980 0.168843 -0.002264 18.643846 18.472739 18.475003 18.475003 0.8694547 0.185034 0.000964 18.281504 18.097434 18.096470 18.096470 0.9444696 0.202724 0.004431 17.781226 17.582933 17.578502 17.578502 1.0259566 0.221990 0.008027 17.151824 16.937861 16.929834 16.929834 1.1144741 0.242891 0.011622 16.407466 16.176197 16.164575 16.164575 1.2106288 0.265476 0.015077 15.566898 15.316499 15.301422 15.301422 1.3150795 0.289780 0.018252 14.652231 14.380703 14.362451 14.362451 1.4285420 0.315829 0.021017 13.687452 13.392640 13.371623 13.371623 1.5517938 0.343645 0.023263 12.696831 12.376449 12.353186 12.353186 1.6856795 0.373244 0.024916 11.703423 11.355095 11.330179 11.330179 1.8311167 0.404630 0.025936 10.727833 10.349139 10.323203 10.323203 1.9891018 0.437778 0.026327 9.787336 9.375885 9.349558 9.349558 2.1607176 0.472616 0.026131 8.895417 8.448932 8.422801 8.422801 2.3471402 0.508999 0.025422 8.061677 7.578099 7.552678 7.552678 2.5496469 0.546678 0.024292 7.292046 6.769661 6.745369 6.745369 2.7696254 0.585279 0.022848 6.589220 6.026789 6.003941 6.003941 3.0085833 0.624278 0.021193 5.953191 5.350107 5.328913 5.328913 3.2681580 0.662991 0.019424 5.381837 4.738270 4.718846 4.718846 3.5501283 0.700581 0.017622 4.871470 4.188511 4.170889 4.170889 3.8564264 0.736082 0.015852 4.417343 3.697113 3.681261 3.681261 4.1891513 0.768445 0.014163 4.014080 3.259798 3.245635 3.245635 4.5505832 0.796605 0.012586 3.656036 2.872017 2.859431 2.859431 4.9431986 0.819555 0.011140 3.337583 2.529168 2.518028 2.518028 5.3696881 0.836425 0.009833 3.053341 2.226749 2.216916 2.216916 5.8329741 0.846554 0.008664 2.798349 1.960459 1.951795 1.951795 6.3362320 0.849544 0.007626 2.568179 1.726261 1.718635 1.718635 6.8829095 0.845286 0.006709 2.359006 1.520430 1.513721 1.513721 7.4767540 0.833961 0.005902 2.167627 1.339567 1.333665 1.333665 8.1218335 0.816014 0.005191 1.991437 1.180614 1.175423 1.175423 8.8225697 0.792099 0.004564 1.828381 1.040846 1.036282 1.036282 ============================= 4.0 HF results # Total energies # With solvated electron(s) -456.10688912 # No solvated electrons -456.09669389 # VEBE (eV) 0.27743 # Umax (Bohr) 11.973748 (Ang) 6.336232 Umax_fit (Bohr) 12.368264 (Ang) 6.545001 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.078801 -0.000528 18.476781 18.397452 18.397980 18.397980 0.5748333 0.087702 -0.000327 18.758600 18.670571 18.670898 18.670898 0.6244289 0.097640 -0.000047 18.932095 18.834408 18.834455 18.834455 0.6783034 0.108733 0.000323 18.982838 18.874428 18.874105 18.874105 0.7368261 0.121099 0.000791 18.899325 18.779017 18.778226 18.778226 0.8003980 0.134855 0.001361 18.674150 18.540656 18.539295 18.539295 0.8694547 0.150111 0.002034 18.304979 18.156902 18.154868 18.154868 0.9444696 0.166958 0.002796 17.795189 17.631027 17.628231 17.628231 1.0259566 0.185476 0.003634 17.154066 16.972224 16.968590 16.968590 1.1144741 0.205722 0.004522 16.396473 16.195273 16.190751 16.190751 1.2106288 0.227735 0.005429 15.541998 15.319692 15.314263 15.314263 1.3150795 0.251540 0.006317 14.613649 14.368426 14.362109 14.362109 1.4285420 0.277145 0.007141 13.636254 13.366250 13.359109 13.359109 1.5517938 0.304555 0.007862 12.634776 12.338083 12.330221 12.330221 1.6856795 0.333765 0.008440 11.632745 11.307420 11.298980 11.298980 1.8311167 0.364767 0.008850 10.650995 10.295078 10.286228 10.286228 1.9891018 0.397527 0.009074 9.706792 9.318339 9.309265 9.309265 2.1607176 0.431980 0.009113 8.813418 8.390550 8.381438 8.381438 2.3471402 0.467996 0.008979 7.980133 7.521117 7.512137 7.512137 2.5496469 0.505355 0.008699 7.212466 6.715810 6.707111 6.707111 2.7696254 0.543723 0.008303 6.512701 5.977280 5.968978 5.968978 3.0085833 0.582623 0.007823 5.880465 5.305666 5.297842 5.297842 3.2681580 0.621425 0.007293 5.313338 4.699206 4.691913 4.691913 3.5501283 0.659351 0.006740 4.807418 4.154807 4.148067 4.148067 3.8564264 0.695493 0.006185 4.357819 3.668512 3.662326 3.662326 4.1891513 0.728857 0.005647 3.959092 3.235882 3.230235 3.230235 4.5505832 0.758428 0.005135 3.605569 2.852276 2.847141 2.847141 4.9431986 0.783235 0.004657 3.291632 2.513054 2.508397 2.508397 5.3696881 0.802430 0.004216 3.011928 2.213715 2.209499 2.209499 5.8329741 0.815358 0.003813 2.761531 1.949986 1.946173 1.946173 6.3362320 0.821610 0.003447 2.536046 1.717883 1.714436 1.714436 6.8829095 0.821047 0.003113 2.331671 1.513737 1.510624 1.510624 7.4767540 0.813801 0.002810 2.145210 1.334219 1.331409 1.331409 8.1218335 0.800245 0.002533 1.974044 1.176332 1.173799 1.173799 8.8225697 0.780941 0.002278 1.816074 1.037411 1.035133 1.035133 ============================= 4.0 MP2 results # Total energies # With solvated electron(s) -457.27206944 # No solvated electrons -457.25740699 # VEBE (eV) 0.39899 # Umax (Bohr) 11.973748 (Ang) 6.336232 Umax_fit (Bohr) 12.162169 (Ang) 6.435940 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.081433 -0.002661 18.261266 18.177172 18.179833 18.179833 0.5748333 0.091159 -0.002537 18.536185 18.442489 18.445026 18.445026 0.6244289 0.102052 -0.002281 18.706723 18.602390 18.604671 18.604671 0.6783034 0.114231 -0.001871 18.759143 18.643041 18.644912 18.644912 0.7368261 0.127814 -0.001286 18.682433 18.553333 18.554619 18.554619 0.8003980 0.142907 -0.000520 18.469383 18.325956 18.326476 18.326476 0.8694547 0.159603 0.000430 18.117489 17.958316 17.957886 17.957886 0.9444696 0.177977 0.001550 17.629573 17.453146 17.451596 17.451596 1.0259566 0.198079 0.002810 17.013986 16.818717 16.815907 16.815907 1.1144741 0.219940 0.004173 16.284358 16.068591 16.064418 16.064418 1.2106288 0.243566 0.005584 15.458854 15.220872 15.215288 15.215288 1.3150795 0.268951 0.006980 14.559018 14.297047 14.290067 14.290067 1.4285420 0.296081 0.008296 13.608326 13.320541 13.312245 13.312245 1.5517938 0.324941 0.009466 12.630631 12.315156 12.305690 12.305690 1.6856795 0.355522 0.010436 11.648695 11.303609 11.293173 11.293173 1.8311167 0.387814 0.011164 10.682957 10.306307 10.295143 10.295143 1.9891018 0.421800 0.011630 9.750666 9.340496 9.328866 9.328866 2.1607176 0.457429 0.011832 8.865395 8.419798 8.407967 8.407967 2.3471402 0.494592 0.011787 8.036927 7.554122 7.542335 7.542335 2.5496469 0.533093 0.011530 7.271440 6.749878 6.738348 6.738348 2.7696254 0.572607 0.011100 6.571901 6.010395 5.999295 5.999295 3.0085833 0.612662 0.010543 5.938576 5.336457 5.325915 5.325915 3.2681580 0.652618 0.009900 5.369583 4.726865 4.716966 4.716966 3.5501283 0.691667 0.009209 4.861429 4.178972 4.169763 4.169763 3.8564264 0.728857 0.008501 4.409503 3.689147 3.680646 3.680646 4.1891513 0.763131 0.007800 4.008503 3.253172 3.245372 3.245372 4.5505832 0.793397 0.007122 3.652804 2.866529 2.859407 2.859407 4.9431986 0.818598 0.006479 3.336755 2.524636 2.518156 2.518156 5.3696881 0.837802 0.005879 3.054925 2.223001 2.217122 2.217122 5.8329741 0.850277 0.005323 2.802289 1.957335 1.952012 1.952012 6.3362320 0.855554 0.004811 2.574360 1.723617 1.718806 1.718806 6.8829095 0.853465 0.004342 2.367266 1.518143 1.513801 1.513801 7.4767540 0.844145 0.003913 2.177776 1.337543 1.333631 1.333631 8.1218335 0.828010 0.003518 2.003280 1.178788 1.175269 1.175269 8.8225697 0.805702 0.003156 1.841724 1.039179 1.036022 1.036022 ============================= 4.0 LDA results # Total energies # With solvated electron(s) -455.19291426 # No solvated electrons -455.15858216 # VEBE (eV) 0.93422 # Umax (Angstrom) : 6.336232 Umax_fit (Angstrom): 6.205975 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.107510 -0.015648 18.371277 18.248119 18.263767 18.263767 0.5748333 0.119468 -0.014809 18.649137 18.514860 18.529669 18.529669 0.6244289 0.132734 -0.013486 18.823429 18.677209 18.690695 18.690695 0.6783034 0.147404 -0.011638 18.880719 18.721677 18.733315 18.733315 0.7368261 0.163553 -0.009243 18.810163 18.637367 18.646610 18.646610 0.8003980 0.181229 -0.006310 18.604541 18.417002 18.423312 18.423312 0.8694547 0.200447 -0.002880 18.261139 18.057812 18.060692 18.060692 0.9444696 0.221183 0.000966 17.782361 17.562144 17.561178 17.561178 1.0259566 0.243381 0.005115 17.175973 16.937707 16.932592 16.932592 1.1144741 0.266957 0.009418 16.454909 16.197370 16.187952 16.187952 1.2106288 0.291811 0.013705 15.636603 15.358497 15.344792 15.344792 1.3150795 0.317846 0.017796 14.741924 14.441874 14.424078 14.424078 1.4285420 0.344985 0.021515 13.793813 13.470343 13.448828 13.448828 1.5517938 0.373181 0.024705 12.815790 12.467314 12.442609 12.442609 1.6856795 0.402434 0.027245 11.830522 11.455333 11.428088 11.428088 1.8311167 0.432778 0.029057 10.858593 10.454872 10.425815 10.425815 1.9891018 0.464270 0.030114 9.917598 9.483443 9.453328 9.453328 2.1607176 0.496962 0.030439 9.021604 8.555081 8.524642 8.524642 2.3471402 0.530858 0.030095 8.180959 7.680196 7.650101 7.650101 2.5496469 0.565878 0.029179 7.402416 6.865718 6.836538 6.836538 2.7696254 0.601813 0.027807 6.689470 6.115464 6.087657 6.087657 3.0085833 0.638296 0.026098 6.042839 5.430642 5.404543 5.404543 3.2681580 0.674772 0.024171 5.460993 4.810392 4.786221 4.786221 3.5501283 0.710491 0.022130 4.940688 4.252326 4.230196 4.230196 3.8564264 0.744519 0.020062 4.477458 3.753000 3.732939 3.732939 4.1891513 0.775776 0.018036 4.066056 3.308315 3.290279 3.290279 4.5505832 0.803104 0.016102 3.700828 2.913827 2.897724 2.897724 4.9431986 0.825351 0.014296 3.376038 2.564983 2.550687 2.550687 5.3696881 0.841476 0.012635 3.086127 2.257286 2.244651 2.244651 5.8329741 0.850643 0.011128 2.825926 1.986411 1.975283 1.975283 6.3362320 0.852311 0.009774 2.590815 1.748278 1.738504 1.738504 6.8829095 0.846285 0.008569 2.376819 1.539103 1.530534 1.530534 7.4767540 0.832729 0.007501 2.180648 1.355420 1.347919 1.347919 8.1218335 0.812145 0.006558 1.999686 1.194100 1.187541 1.187541 8.8225697 0.785304 0.005728 1.831924 1.052348 1.046620 1.046620 ============================= 4.0 B3LYP results # Total energies # With solvated electron(s) -458.55928541 # No solvated electrons -458.53208010 # VEBE (eV) 0.74029 # Umax (Bohr) 11.973748 (Ang) 6.336232 Umax_fit (Bohr) 12.299050 (Ang) 6.508374 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.109184 -0.014802 18.406578 18.282592 18.297394 18.297394 0.5748333 0.119889 -0.013594 18.681882 18.548399 18.561993 18.561993 0.6244289 0.131591 -0.011921 18.851843 18.708331 18.720252 18.720252 0.6783034 0.144376 -0.009764 18.902830 18.748690 18.758454 18.758454 0.7368261 0.158324 -0.007122 18.823941 18.658495 18.665617 18.665617 0.8003980 0.173506 -0.004026 18.608075 18.430543 18.434569 18.434569 0.8694547 0.189979 -0.000536 18.252815 18.062300 18.062836 18.062836 0.9444696 0.207789 0.003260 17.761033 17.556504 17.553244 17.553244 1.0259566 0.226961 0.007239 17.141088 16.921366 16.914127 16.914127 1.1144741 0.247513 0.011258 16.406577 16.170322 16.159064 16.159064 1.2106288 0.269454 0.015160 15.575603 15.321309 15.306149 15.306149 1.3150795 0.292797 0.018784 14.669643 14.395630 14.376846 14.376846 1.4285420 0.317562 0.021979 13.712124 13.416541 13.394562 13.394562 1.5517938 0.343788 0.024618 12.726899 12.407729 12.383111 12.383111 1.6856795 0.371532 0.026609 11.736792 11.391869 11.365260 11.365260 1.8311167 0.400860 0.027902 10.762376 10.389418 10.361516 10.361516 1.9891018 0.431839 0.028496 9.821092 9.417749 9.389253 9.389253 2.1607176 0.464505 0.028431 8.926743 8.490669 8.462237 8.462237 2.3471402 0.498837 0.027784 8.089355 7.618302 7.590518 7.590518 2.5496469 0.534721 0.026654 7.315340 6.807273 6.780619 6.780619 2.7696254 0.571920 0.025158 6.607869 6.061107 6.035949 6.035949 3.0085833 0.610047 0.023409 5.967380 5.380743 5.357334 5.357334 3.2681580 0.648540 0.021514 5.392124 4.765098 4.743584 4.743584 3.5501283 0.686659 0.019565 4.878700 4.211607 4.192041 4.192041 3.8564264 0.723492 0.017637 4.422548 3.716693 3.699056 3.699056 4.1891513 0.757989 0.015784 4.018370 3.276165 3.260381 3.260381 4.5505832 0.789017 0.014045 3.660496 2.885524 2.871479 2.871479 4.9431986 0.815437 0.012443 3.343179 2.540185 2.527742 2.527742 5.3696881 0.836191 0.010989 3.060845 2.235643 2.224654 2.224654 5.8329741 0.850394 0.009683 2.808288 1.967576 1.957893 1.957893 6.3362320 0.857414 0.008521 2.580815 1.731923 1.723402 1.723402 6.8829095 0.856923 0.007492 2.374349 1.524919 1.517426 1.517426 7.4767540 0.848926 0.006585 2.185468 1.343127 1.336542 1.336542 8.1218335 0.833741 0.005785 2.011403 1.183447 1.177662 1.177662 8.8225697 0.811960 0.005079 1.849993 1.043113 1.038033 1.038033 ============================= 4.0 BHLYP results # Total energies # With solvated electron(s) -458.28604117 # No solvated electrons -458.26656136 # VEBE (eV) 0.53007 # Umax (Angstrom) : 6.882909 Umax_fit (Angstrom): 6.613453 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.098855 -0.011763 18.443830 18.333212 18.344975 18.344975 0.5748333 0.108399 -0.010618 18.719738 18.600721 18.611339 18.611339 0.6244289 0.118862 -0.009088 18.888864 18.760914 18.770002 18.770002 0.6783034 0.130348 -0.007163 18.937318 18.799807 18.806970 18.806970 0.7368261 0.142960 -0.004850 18.854032 18.706222 18.711072 18.711072 0.8003980 0.156805 -0.002179 18.631867 18.472883 18.475062 18.475062 0.8694547 0.171982 0.000796 18.268530 18.097344 18.096548 18.096548 0.9444696 0.188581 0.003995 17.767181 17.582595 17.578600 17.578600 1.0259566 0.206682 0.007316 17.136633 16.937267 16.929951 16.929951 1.1144741 0.226352 0.010642 16.391057 16.175347 16.164705 16.164705 1.2106288 0.247648 0.013842 15.549204 15.315398 15.301556 15.301556 1.3150795 0.270618 0.016787 14.633194 14.379363 14.362576 14.362576 1.4285420 0.295310 0.019355 13.667033 13.391078 13.371723 13.371723 1.5517938 0.321769 0.021446 12.675014 12.374691 12.353245 12.353245 1.6856795 0.350042 0.022989 11.680225 11.353172 11.330183 11.330183 1.8311167 0.380170 0.023945 10.703312 10.347087 10.323142 10.323142 1.9891018 0.412178 0.024320 9.761607 9.373749 9.349429 9.349429 2.1607176 0.446048 0.024149 8.868656 8.446757 8.422608 8.422608 2.3471402 0.481696 0.023499 8.034130 7.575933 7.552434 7.552434 2.5496469 0.518942 0.022458 7.264034 6.767550 6.745091 6.745091 2.7696254 0.557481 0.021123 6.561132 6.024775 6.003651 6.003651 3.0085833 0.596858 0.019592 5.925490 5.348223 5.328632 5.328632 3.2681580 0.636456 0.017952 5.355043 4.736540 4.718588 4.718588 3.5501283 0.675486 0.016282 4.846152 4.186948 4.170666 4.170666 3.8564264 0.713013 0.014642 4.394091 3.695719 3.681077 3.681077 4.1891513 0.747988 0.013076 3.993477 3.258565 3.245489 3.245489 4.5505832 0.779309 0.011616 3.638625 2.870932 2.859316 2.859316 4.9431986 0.805894 0.010278 3.323831 2.528215 2.517937 2.517937 5.3696881 0.826767 0.009070 3.043609 2.225912 2.216842 2.216842 5.8329741 0.841138 0.007991 2.792872 1.959724 1.951733 1.951733 6.3362320 0.848468 0.007034 2.567054 1.725620 1.718585 1.718585 6.8829095 0.848514 0.006191 2.362198 1.519875 1.513684 1.513684 7.4767540 0.841335 0.005448 2.174982 1.339095 1.333647 1.333647 8.1218335 0.827276 0.004795 2.002702 1.180221 1.175426 1.175426 8.8225697 0.806916 0.004219 1.843226 1.040529 1.036310 1.036310 ============================= 4.0 CCSD results # Total energies # With solvated electron(s) -457.32024369 # No solvated electrons -457.30595244 # VEBE (eV) 0.38888 # Umax (Bohr) 11.973748 (Ang) 6.336232 Umax_fit (Bohr) 12.306586 (Ang) 6.512362 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.080577 -0.003119 18.270463 18.186767 18.189886 18.189886 0.5748333 0.090053 -0.002916 18.542856 18.449887 18.452803 18.452803 0.6244289 0.100655 -0.002578 18.710167 18.606934 18.609512 18.609512 0.6783034 0.112500 -0.002084 18.758661 18.644077 18.646161 18.646161 0.7368261 0.125704 -0.001419 18.677371 18.550248 18.551667 18.551667 0.8003980 0.140375 -0.000579 18.459188 18.318234 18.318813 18.318813 0.8694547 0.156608 0.000434 18.101762 17.945588 17.945154 17.945154 0.9444696 0.174477 0.001603 17.608115 17.435241 17.433638 17.433638 1.0259566 0.194038 0.002897 16.986840 16.795699 16.792802 16.792802 1.1144741 0.215326 0.004277 16.251827 16.040778 16.036501 16.036501 1.2106288 0.238355 0.005691 15.421498 15.188834 15.183143 15.183143 1.3150795 0.263124 0.007076 14.517627 14.261579 14.254503 14.254503 1.4285420 0.289628 0.008372 13.563867 13.282611 13.274239 13.274239 1.5517938 0.317856 0.009513 12.584180 12.275837 12.266324 12.266324 1.6856795 0.347806 0.010451 11.601355 11.264000 11.253549 11.253549 1.8311167 0.379472 0.011147 10.635782 10.267457 10.256310 10.256310 1.9891018 0.412842 0.011581 9.704592 9.303331 9.291750 9.291750 2.1607176 0.447870 0.011753 8.821188 8.385071 8.373318 8.373318 2.3471402 0.484456 0.011684 7.995155 7.522382 7.510699 7.510699 2.5496469 0.522409 0.011405 7.232469 6.721464 6.710059 6.710059 2.7696254 0.561420 0.010957 6.535910 5.985448 5.974491 5.974491 3.0085833 0.601031 0.010385 5.905593 5.314946 5.304561 5.304561 3.2681580 0.640625 0.009730 5.339520 4.708625 4.698895 4.698895 3.5501283 0.679417 0.009030 4.834129 4.163742 4.154712 4.154712 3.8564264 0.716480 0.008316 4.384776 3.676612 3.668296 3.668296 4.1891513 0.750784 0.007610 3.986161 3.242987 3.235377 3.235377 4.5505832 0.781257 0.006931 3.632679 2.858352 2.851421 2.851421 4.9431986 0.806860 0.006289 3.318713 2.518143 2.511853 2.511853 5.3696881 0.826666 0.005691 3.038871 2.217896 2.212205 2.212205 5.8329741 0.839939 0.005139 2.788156 1.953357 1.948217 1.948217 6.3362320 0.846194 0.004633 2.562104 1.720543 1.715910 1.715910 6.8829095 0.845237 0.004171 2.356853 1.515786 1.511615 1.511615 7.4767540 0.837166 0.003749 2.169166 1.335750 1.332000 1.332000 8.1218335 0.822350 0.003364 1.996418 1.177432 1.174068 1.174068 8.8225697 0.801385 0.003011 1.836534 1.038161 1.035149 1.035149 ============================= 4.2 HF results # Total energies # With solvated electron(s) -456.10649763 # No solvated electrons -456.09699911 # VEBE (eV) 0.25847 # Umax (Bohr) 13.006819 (Ang) 6.882909 Umax_fit (Bohr) 13.008242 (Ang) 6.883663 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.072037 -0.000304 18.470035 18.397694 18.397998 18.397998 0.5748333 0.080263 -0.000150 18.751181 18.670768 18.670918 18.670918 0.6244289 0.089461 0.000072 18.923940 18.834551 18.834479 18.834479 0.6783034 0.099742 0.000372 18.973878 18.874508 18.874136 18.874136 0.7368261 0.111222 0.000759 18.889488 18.779025 18.778266 18.778266 0.8003980 0.124014 0.001240 18.663360 18.540586 18.539346 18.539346 0.8694547 0.138225 0.001811 18.293158 18.156744 18.154933 18.154933 0.9444696 0.153953 0.002468 17.782261 17.630776 17.628308 17.628308 1.0259566 0.171282 0.003197 17.139959 16.971874 16.968677 16.968677 1.1144741 0.190280 0.003976 16.381122 16.194818 16.190842 16.190842 1.2106288 0.211000 0.004777 15.525351 15.319128 15.314351 15.314351 1.3150795 0.233482 0.005566 14.595666 14.367750 14.362184 14.362184 1.4285420 0.257758 0.006305 13.616916 13.365463 13.359158 13.359158 1.5517938 0.283854 0.006954 12.614088 12.337188 12.330234 12.330234 1.6856795 0.311793 0.007480 11.610740 11.306427 11.298947 11.298947 1.8311167 0.341596 0.007856 10.627738 10.293998 10.286142 10.286142 1.9891018 0.373267 0.008068 9.682391 9.317193 9.309124 9.309124 2.1607176 0.406778 0.008114 8.788024 8.389360 8.381246 8.381246 2.3471402 0.442047 0.008005 7.953949 7.519908 7.511903 7.511903 2.5496469 0.478908 0.007763 7.185753 6.714608 6.706846 6.706846 2.7696254 0.517083 0.007415 6.485778 5.976110 5.968695 5.968695 3.0085833 0.556158 0.006991 5.853714 5.304548 5.297557 5.297557 3.2681580 0.595562 0.006521 5.287198 4.698156 4.691636 4.691636 3.5501283 0.634571 0.006029 4.782378 4.153835 4.147806 4.147806 3.8564264 0.672313 0.005535 4.334401 3.667623 3.662088 3.662088 4.1891513 0.707809 0.005056 3.937829 3.235076 3.230020 3.230020 4.5505832 0.740023 0.004601 3.586972 2.851549 2.846949 2.846949 4.9431986 0.767936 0.004176 3.276162 2.512402 2.508226 2.508226 5.3696881 0.790619 0.003785 2.999966 2.213132 2.209347 2.209347 5.8329741 0.807312 0.003427 2.753352 1.949467 1.946040 1.946040 6.3362320 0.817486 0.003102 2.531809 1.717425 1.714322 1.714322 6.8829095 0.820880 0.002807 2.331412 1.513340 1.510532 1.510532 7.4767540 0.817511 0.002538 2.148853 1.333880 1.331341 1.331341 8.1218335 0.807655 0.002292 1.981414 1.176051 1.173759 1.173759 8.8225697 0.791793 0.002066 1.826913 1.037187 1.035121 1.035121 ============================= 4.2 MP2 results # Total energies # With solvated electron(s) -457.27115205 # No solvated electrons -457.25766508 # VEBE (eV) 0.36700 # Umax (Bohr) 13.006819 (Ang) 6.882909 Umax_fit (Bohr) 12.750591 (Ang) 6.747319 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.074804 -0.002245 18.254679 18.177630 18.179875 18.179875 0.5748333 0.083806 -0.002149 18.528875 18.442920 18.445069 18.445069 0.6244289 0.093900 -0.001937 18.698618 18.602781 18.604718 18.604718 0.6783034 0.105198 -0.001587 18.750164 18.643379 18.644966 18.644966 0.7368261 0.117817 -0.001081 18.672499 18.553601 18.554682 18.554682 0.8003980 0.131858 -0.000411 18.458408 18.326139 18.326550 18.326550 0.8694547 0.147420 0.000425 18.105393 17.958398 17.957973 17.957973 0.9444696 0.164577 0.001415 17.616273 17.453111 17.451696 17.451696 1.0259566 0.183393 0.002537 16.999410 16.818554 16.816017 16.816017 1.1144741 0.203908 0.003752 16.268443 16.068287 16.064535 16.064535 1.2106288 0.226146 0.005015 15.441550 15.220419 15.215404 15.215404 1.3150795 0.250120 0.006268 14.540293 14.296441 14.290173 14.290173 1.4285420 0.275840 0.007453 13.588170 13.319783 13.312330 13.312330 1.5517938 0.303317 0.008511 12.609059 12.314253 12.305742 12.305742 1.6856795 0.332568 0.009390 11.625749 11.302571 11.293181 11.293181 1.8311167 0.363614 0.010053 10.658715 10.305154 10.295101 10.295101 1.9891018 0.396475 0.010480 9.725247 9.339251 9.328771 9.328771 2.1607176 0.431142 0.010669 8.838962 8.418490 8.407820 8.407820 2.3471402 0.467554 0.010636 8.009699 7.552781 7.542145 7.542145 2.5496469 0.505568 0.010409 7.243693 6.748534 6.738125 6.738125 2.7696254 0.544921 0.010026 6.543973 6.009077 5.999052 5.999052 3.0085833 0.585203 0.009525 5.910868 5.335191 5.325665 5.325665 3.2681580 0.625835 0.008947 5.342557 4.725669 4.716722 4.716722 3.5501283 0.666065 0.008325 4.835598 4.177859 4.169534 4.169534 3.8564264 0.704978 0.007688 4.385416 3.688125 3.680438 3.680438 4.1891513 0.741533 0.007056 3.986719 3.252242 3.245186 3.245186 4.5505832 0.774617 0.006447 3.633860 2.865690 2.859243 2.859243 4.9431986 0.803123 0.005869 3.321137 2.523883 2.518014 2.518014 5.3696881 0.826031 0.005330 3.043030 2.222329 2.216999 2.216999 5.8329741 0.842495 0.004831 2.794402 1.956738 1.951907 1.951907 6.3362320 0.851916 0.004372 2.570635 1.723091 1.718719 1.718719 6.8829095 0.853992 0.003952 2.367726 1.517685 1.513734 1.513734 7.4767540 0.848731 0.003567 2.182316 1.337152 1.333585 1.333585 8.1218335 0.836438 0.003213 2.011684 1.178459 1.175246 1.175246 8.8225697 0.817666 0.002887 1.853690 1.038911 1.036024 1.036024 ============================= 4.2 LDA results # Total energies # With solvated electron(s) -455.19133268 # No solvated electrons -455.15888282 # VEBE (eV) 0.88301 # Umax (Angstrom) : 6.336232 Umax_fit (Angstrom): 6.492379 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.102370 -0.015074 18.366220 18.248776 18.263850 18.263850 0.5748333 0.113780 -0.014270 18.643536 18.515486 18.529756 18.529756 0.6244289 0.126433 -0.013002 18.817220 18.677785 18.690787 18.690787 0.6783034 0.140417 -0.011231 18.873832 18.722184 18.733415 18.733415 0.7368261 0.155804 -0.008935 18.802522 18.637783 18.646718 18.646718 0.8003980 0.172635 -0.006124 18.596066 18.417307 18.423431 18.423431 0.8694547 0.190921 -0.002839 18.251744 18.057984 18.060823 18.060823 0.9444696 0.210640 0.000844 17.771959 17.562163 17.561319 17.561319 1.0259566 0.231735 0.004812 17.164478 16.937555 16.932743 16.932743 1.1144741 0.254130 0.008926 16.442236 16.197032 16.188106 16.188106 1.2106288 0.277732 0.013021 15.622673 15.357962 15.344941 15.344941 1.3150795 0.302455 0.016926 14.726666 14.441137 14.424211 14.424211 1.4285420 0.328237 0.020472 13.777168 13.469403 13.448931 13.448931 1.5517938 0.355049 0.023509 12.797715 12.466175 12.442666 12.442666 1.6856795 0.382912 0.025922 11.810998 11.454008 11.428086 11.428086 1.8311167 0.411889 0.027637 10.837632 10.453380 10.425743 10.425743 1.9891018 0.442075 0.028629 9.895256 9.481809 9.453180 9.453180 2.1607176 0.473570 0.028921 8.997988 8.553339 8.524418 8.524418 2.3471402 0.506434 0.028575 8.156243 7.678384 7.649809 7.649809 2.5496469 0.540653 0.027685 7.376845 6.863877 6.836192 6.836192 2.7696254 0.576093 0.026359 6.663369 6.113636 6.087276 6.087276 3.0085833 0.612463 0.024717 6.016611 5.428865 5.404148 5.404148 3.2681580 0.649287 0.022868 5.435119 4.808700 4.785832 4.785832 3.5501283 0.685887 0.020914 4.915719 4.250746 4.229832 4.229832 3.8564264 0.721387 0.018939 4.453997 3.751549 3.732610 3.732610 4.1891513 0.754738 0.017009 4.044731 3.307002 3.289993 3.289993 4.5505832 0.784772 0.015170 3.682254 2.912653 2.897483 2.897483 4.9431986 0.810285 0.013456 3.360773 2.563944 2.550488 2.550488 5.3696881 0.830136 0.011883 3.074627 2.256374 2.244491 2.244491 5.8329741 0.843353 0.010459 2.818511 1.985617 1.975158 1.975158 6.3362320 0.849228 0.009182 2.587639 1.747593 1.738411 1.738411 6.8829095 0.847394 0.008047 2.377867 1.538520 1.530473 1.530473 7.4767540 0.837853 0.007042 2.185744 1.354934 1.347891 1.347891 8.1218335 0.820968 0.006156 2.008517 1.193705 1.187549 1.187549 8.8225697 0.797413 0.005376 1.844076 1.052040 1.046663 1.046663 ============================= 4.2 B3LYP results # Total energies # With solvated electron(s) -458.55815431 # No solvated electrons -458.53238654 # VEBE (eV) 0.70118 # Umax (Bohr) 13.006819 (Ang) 6.882909 Umax_fit (Bohr) 12.877527 (Ang) 6.814491 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.103276 -0.014069 18.400688 18.283343 18.297412 18.297412 0.5748333 0.113458 -0.012933 18.675470 18.549079 18.562012 18.562012 0.6244289 0.124590 -0.011357 18.844865 18.708918 18.720275 18.720275 0.6783034 0.136753 -0.009321 18.895236 18.749162 18.758483 18.758483 0.7368261 0.150020 -0.006826 18.815676 18.658830 18.665656 18.665656 0.8003980 0.164457 -0.003899 18.599078 18.430722 18.434621 18.434621 0.8694547 0.180119 -0.000597 18.243023 18.062307 18.062904 18.062904 0.9444696 0.197046 0.002995 17.750375 17.556324 17.553329 17.553329 1.0259566 0.215264 0.006762 17.129493 16.920991 16.914229 16.914229 1.1144741 0.234791 0.010568 16.393970 16.169747 16.159179 16.159179 1.2106288 0.255641 0.014264 15.561912 15.320535 15.306271 15.306271 1.3150795 0.277829 0.017696 14.654796 14.394663 14.376967 14.376967 1.4285420 0.301388 0.020723 13.696058 13.415393 13.394670 13.394670 1.5517938 0.326369 0.023222 12.709563 12.406416 12.383194 12.383194 1.6856795 0.352844 0.025106 11.718151 11.390413 11.365307 11.365307 1.8311167 0.380909 0.026330 10.742424 10.387845 10.361515 10.361515 1.9891018 0.410662 0.026890 9.799860 9.416088 9.389198 9.389198 2.1607176 0.442183 0.026825 8.904312 8.488954 8.462129 8.462129 2.3471402 0.475504 0.026208 8.065864 7.616568 7.590360 7.590360 2.5496469 0.510574 0.025133 7.290996 6.805555 6.780421 6.780421 2.7696254 0.547225 0.023711 6.582951 6.059437 6.035725 6.035725 3.0085833 0.585143 0.022050 5.942241 5.379149 5.357099 5.357099 3.2681580 0.623841 0.020252 5.367193 4.763604 4.743353 4.743353 3.5501283 0.662649 0.018404 4.854474 4.210229 4.191825 4.191825 3.8564264 0.700714 0.016577 4.399577 3.715440 3.698863 3.698863 4.1891513 0.737020 0.014824 3.997235 3.275039 3.260215 3.260215 4.5505832 0.770437 0.013182 3.641776 2.884520 2.871339 2.871339 4.9431986 0.799786 0.011671 3.327412 2.539297 2.527626 2.527626 5.3696881 0.823932 0.010302 3.048491 2.234860 2.224559 2.224559 5.8329741 0.841875 0.009075 2.799691 1.966891 1.957816 1.957816 6.3362320 0.852841 0.007984 2.576183 1.731326 1.723342 1.723342 6.8829095 0.856353 0.007021 2.373739 1.524407 1.517386 1.517386 7.4767540 0.852267 0.006172 2.188793 1.342697 1.336526 1.336526 8.1218335 0.840773 0.005424 2.018446 1.183096 1.177672 1.177672 8.8225697 0.822361 0.004764 1.860434 1.042838 1.038073 1.038073 ============================= 4.2 BHLYP results # Total energies # With solvated electron(s) -458.28498642 # No solvated electrons -458.26687249 # VEBE (eV) 0.49291 # Umax (Angstrom) : 6.882909 Umax_fit (Angstrom): 6.941753 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.092019 -0.010915 18.437010 18.334076 18.344991 18.344991 0.5748333 0.100974 -0.009866 18.712330 18.601490 18.611356 18.611356 0.6244289 0.110799 -0.008462 18.880822 18.761561 18.770023 18.770023 0.6783034 0.121593 -0.006689 18.928590 18.800308 18.806997 18.806997 0.7368261 0.133455 -0.004555 18.844562 18.706552 18.711107 18.711107 0.8003980 0.146485 -0.002086 18.621594 18.473023 18.475109 18.475109 0.8694547 0.160782 0.000668 18.257390 18.097276 18.096608 18.096608 0.9444696 0.176433 0.003632 17.755108 17.582307 17.578675 17.578675 1.0259566 0.193519 0.006714 17.123559 16.936754 16.930040 16.930040 1.1144741 0.212111 0.009803 16.376915 16.174607 16.164804 16.164804 1.2106288 0.232272 0.012779 15.533931 15.314438 15.301659 15.301659 1.3150795 0.254061 0.015521 14.616736 14.378196 14.362675 14.362675 1.4285420 0.277537 0.017915 13.649345 13.389723 13.371808 13.371808 1.5517938 0.302763 0.019867 12.656068 12.373172 12.353305 12.353305 1.6856795 0.329807 0.021310 11.660015 11.351518 11.330208 11.330208 1.8311167 0.358740 0.022210 10.681863 10.345333 10.323123 10.323123 1.9891018 0.389619 0.022566 9.738982 9.371929 9.349363 9.349363 2.1607176 0.422470 0.022414 8.844967 8.444911 8.422496 8.422496 2.3471402 0.457263 0.021816 8.009545 7.574097 7.552282 7.552282 2.5496469 0.493876 0.020852 7.238785 6.765761 6.744909 6.744909 2.7696254 0.532070 0.019612 6.535521 6.023063 6.003451 6.003451 3.0085833 0.571459 0.018188 5.899885 5.346614 5.328426 5.328426 3.2681580 0.611492 0.016662 5.329882 4.735052 4.718390 4.718390 3.5501283 0.651445 0.015107 4.821928 4.185590 4.170483 4.170483 3.8564264 0.690430 0.013581 4.371345 3.694496 3.680915 3.680915 4.1891513 0.727420 0.012124 3.972769 3.257473 3.245349 3.245349 4.5505832 0.761306 0.010767 3.620503 2.869963 2.859196 2.859196 4.9431986 0.790964 0.009525 3.308798 2.527359 2.517834 2.517834 5.3696881 0.815338 0.008404 3.032091 2.225158 2.216754 2.216754 5.8329741 0.833527 0.007404 2.785184 1.959062 1.951657 1.951657 6.3362320 0.844864 0.006519 2.563387 1.725042 1.718522 1.718522 6.8829095 0.848969 0.005739 2.362606 1.519376 1.513637 1.513637 7.4767540 0.845773 0.005053 2.179392 1.338672 1.333619 1.333619 8.1218335 0.835506 0.004450 2.010927 1.179872 1.175422 1.175422 8.8225697 0.818653 0.003918 1.854985 1.040250 1.036332 1.036332 ============================= 4.4 HF results # Total energies # With solvated electron(s) -456.10615559 # No solvated electrons -456.09725906 # VEBE (eV) 0.24209 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 13.568421 (Ang) 7.180096 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.066366 -0.000131 18.464384 18.397887 18.398018 18.398018 0.5748333 0.074017 -0.000013 18.744955 18.670925 18.670938 18.670938 0.6244289 0.082581 0.000163 18.917084 18.834666 18.834503 18.834503 0.6783034 0.092166 0.000408 18.966330 18.874572 18.874164 18.874164 0.7368261 0.102882 0.000731 18.881183 18.779032 18.778301 18.778301 0.8003980 0.114841 0.001139 18.654230 18.540528 18.539389 18.539389 0.8694547 0.128149 0.001631 18.283134 18.156616 18.154985 18.154985 0.9444696 0.142903 0.002203 17.771272 17.630572 17.628369 17.628369 1.0259566 0.159194 0.002842 17.127939 16.971587 16.968745 16.968745 1.1144741 0.177096 0.003531 16.368010 16.194445 16.190914 16.190914 1.2106288 0.196673 0.004245 15.511094 15.318666 15.314421 15.314421 1.3150795 0.217979 0.004952 14.580224 14.367197 14.362245 14.362245 1.4285420 0.241060 0.005618 13.600262 13.364820 13.359202 13.359202 1.5517938 0.265959 0.006207 12.596211 12.336459 12.330252 12.330252 1.6856795 0.292723 0.006688 11.591654 11.305619 11.298931 11.298931 1.8311167 0.321392 0.007036 10.607480 10.293124 10.286088 10.286088 1.9891018 0.351998 0.007236 9.661028 9.316266 9.309030 9.309030 2.1607176 0.384546 0.007286 8.765658 8.388398 8.381112 8.381112 2.3471402 0.418993 0.007196 7.930726 7.518930 7.511733 7.511733 2.5496469 0.455218 0.006985 7.161866 6.713633 6.706648 6.706648 2.7696254 0.492996 0.006678 6.461474 5.975156 5.968478 5.968478 3.0085833 0.531971 0.006301 5.829299 5.303629 5.297328 5.297328 3.2681580 0.571632 0.005881 5.263037 4.697285 4.691405 4.691405 3.5501283 0.611311 0.005440 4.758891 4.153020 4.147580 4.147580 3.8564264 0.650185 0.004998 4.312056 3.666869 3.661871 3.661871 4.1891513 0.687305 0.004568 3.917121 3.234384 3.229816 3.229816 4.5505832 0.721641 0.004160 3.568401 2.850920 2.846760 2.846760 4.9431986 0.752147 0.003779 3.260201 2.511833 2.508054 2.508054 5.3696881 0.777836 0.003429 2.987028 2.212621 2.209192 2.209192 5.8329741 0.797862 0.003109 2.743764 1.949012 1.945903 1.945903 6.3362320 0.811583 0.002818 2.525788 1.717024 1.714205 1.714205 6.8829095 0.818618 0.002554 2.329055 1.512991 1.510437 1.510437 7.4767540 0.818862 0.002314 2.150133 1.333585 1.331271 1.331271 8.1218335 0.812473 0.002093 1.986188 1.175808 1.173715 1.173715 8.8225697 0.799838 0.001889 1.834944 1.036995 1.035106 1.035106 ============================= 4.4 MP2 results # Total energies # With solvated electron(s) -457.27036236 # No solvated electrons -457.25789219 # VEBE (eV) 0.33933 # Umax (Bohr) 13.006819 (Ang) 6.882909 Umax_fit (Bohr) 13.330080 (Ang) 7.053972 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.069143 -0.001900 18.249050 18.178007 18.179907 18.179907 0.5748333 0.077516 -0.001826 18.522619 18.443277 18.445103 18.445103 0.6244289 0.086914 -0.001649 18.691669 18.603106 18.604755 18.604755 0.6783034 0.097444 -0.001349 18.742452 18.643659 18.645008 18.645008 0.7368261 0.109219 -0.000908 18.663950 18.553823 18.554731 18.554731 0.8003980 0.122339 -0.000317 18.448947 18.326291 18.326608 18.326608 0.8694547 0.136899 0.000423 18.094941 17.958465 17.958042 17.958042 0.9444696 0.152984 0.001306 17.604759 17.453081 17.451775 17.451775 1.0259566 0.170659 0.002311 16.986764 16.818416 16.816105 16.816105 1.1144741 0.189974 0.003403 16.254603 16.068032 16.064629 16.064629 1.2106288 0.210967 0.004541 15.426466 15.220040 15.215499 15.215499 1.3150795 0.233666 0.005674 14.523928 14.295936 14.290262 14.290262 1.4285420 0.258098 0.006747 13.570503 13.319152 13.312405 13.312405 1.5517938 0.284293 0.007708 12.590087 12.313502 12.305794 12.305794 1.6856795 0.312290 0.008509 11.605493 11.301712 11.293203 11.293203 1.8311167 0.342134 0.009116 10.637220 10.304202 10.295086 10.295086 1.9891018 0.373871 0.009510 9.702588 9.338226 9.328716 9.328716 2.1607176 0.407527 0.009688 8.815252 8.417413 8.407725 8.407725 2.3471402 0.443082 0.009664 7.985094 7.551676 7.542012 7.542012 2.5496469 0.480438 0.009463 7.218400 6.747424 6.737961 6.737961 2.7696254 0.519390 0.009119 6.518255 6.007984 5.998865 5.998865 3.0085833 0.559586 0.008668 5.885051 5.334133 5.325465 5.325465 3.2681580 0.600512 0.008146 5.317028 4.724662 4.716516 4.716516 3.5501283 0.641477 0.007583 4.810807 4.176912 4.169329 4.169329 3.8564264 0.681618 0.007006 4.361860 3.687247 3.680242 3.680242 4.1891513 0.719927 0.006434 3.964928 3.251435 3.245002 3.245002 4.5505832 0.755297 0.005882 3.614371 2.864956 2.859074 2.859074 4.9431986 0.786594 0.005359 3.304455 2.523220 2.517861 2.517861 5.3696881 0.812739 0.004871 3.029603 2.221735 2.216864 2.216864 5.8329741 0.832793 0.004419 2.784583 1.956209 1.951790 1.951790 6.3362320 0.846036 0.004005 2.564657 1.722626 1.718621 1.718621 6.8829095 0.852032 0.003624 2.365689 1.517282 1.513657 1.513657 7.4767540 0.850653 0.003276 2.184184 1.336807 1.333531 1.333531 8.1218335 0.842077 0.002955 2.017295 1.178173 1.175217 1.175217 8.8225697 0.826750 0.002660 1.862770 1.038680 1.036020 1.036020 ============================= 4.4 LDA results # Total energies # With solvated electron(s) -455.18993395 # No solvated electrons -455.15914234 # VEBE (eV) 0.83788 # Umax (Angstrom) : 6.882909 Umax_fit (Angstrom): 6.782288 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.098162 -0.014624 18.362073 18.249287 18.263911 18.263911 0.5748333 0.109112 -0.013843 18.638931 18.515976 18.529819 18.529819 0.6244289 0.121246 -0.012616 18.812101 18.678239 18.690855 18.690855 0.6783034 0.134650 -0.010901 18.868137 18.722586 18.733487 18.733487 0.7368261 0.149384 -0.008683 18.796182 18.638115 18.646798 18.646798 0.8003980 0.165487 -0.005968 18.589006 18.417551 18.423519 18.423519 0.8694547 0.182967 -0.002798 18.243887 18.058122 18.060920 18.060920 0.9444696 0.201797 0.000753 17.763223 17.562179 17.561426 17.561426 1.0259566 0.221922 0.004576 17.154780 16.937434 16.932858 16.932858 1.1144741 0.243267 0.008536 16.431493 16.196762 16.188226 16.188226 1.2106288 0.265745 0.012472 15.610806 15.357533 15.345061 15.345061 1.3150795 0.289277 0.016222 14.713599 14.440544 14.424322 14.424322 1.4285420 0.313807 0.019621 13.762832 13.468646 13.449025 13.449025 1.5517938 0.339322 0.022527 12.782054 12.465259 12.442732 12.442732 1.6856795 0.365853 0.024829 11.793967 11.452943 11.428114 11.428114 1.8311167 0.393486 0.026458 10.819210 10.452182 10.425724 10.425724 1.9891018 0.422342 0.027391 9.875450 9.480498 9.453107 9.453107 2.1607176 0.452556 0.027651 8.976846 8.551941 8.524290 8.524290 2.3471402 0.484239 0.027297 8.133867 7.676925 7.649628 7.649628 2.5496469 0.517434 0.026422 7.353400 6.862387 6.835966 6.835966 2.7696254 0.552080 0.025131 6.639094 6.112145 6.087014 6.087014 3.0085833 0.587961 0.023539 5.991824 5.427402 5.403863 5.403863 3.2681580 0.624686 0.021753 5.410224 4.807291 4.785539 4.785539 3.5501283 0.661660 0.019870 4.891201 4.249412 4.229542 4.229542 3.8564264 0.698081 0.017972 4.430416 3.750307 3.732335 3.732335 4.1891513 0.732955 0.016122 4.022697 3.305863 3.289742 3.289742 4.5505832 0.765138 0.014363 3.662398 2.911624 2.897260 2.897260 4.9431986 0.793404 0.012728 3.343700 2.563024 2.550296 2.550296 5.3696881 0.816544 0.011231 3.060873 2.255561 2.244330 2.244330 5.8329741 0.833467 0.009879 2.808494 1.984906 1.975027 1.975027 6.3362320 0.843314 0.008669 2.581624 1.746979 1.738310 1.738310 6.8829095 0.845540 0.007595 2.375943 1.537998 1.530403 1.530403 7.4767540 0.839973 0.006646 2.187826 1.354500 1.347854 1.347854 8.1218335 0.826812 0.005810 2.014358 1.193356 1.187546 1.187546 8.8225697 0.806602 0.005074 1.853298 1.051770 1.046696 1.046696 ============================= 4.4 B3LYP results # Total energies # With solvated electron(s) -458.55714305 # No solvated electrons -458.53264486 # VEBE (eV) 0.66663 # Umax (Bohr) 13.006819 (Ang) 6.882909 Umax_fit (Bohr) 13.426407 (Ang) 7.104946 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.098295 -0.013463 18.395727 18.283969 18.297432 18.297432 0.5748333 0.108027 -0.012386 18.670060 18.549647 18.562033 18.562033 0.6244289 0.118669 -0.010889 18.838968 18.709410 18.720299 18.720299 0.6783034 0.130293 -0.008952 18.888805 18.749560 18.758512 18.758512 0.7368261 0.142970 -0.006577 18.808662 18.659115 18.665692 18.665692 0.8003980 0.156759 -0.003790 18.591426 18.430877 18.434667 18.434667 0.8694547 0.171711 -0.000643 18.234671 18.062317 18.062960 18.062960 0.9444696 0.187862 0.002779 17.741260 17.556177 17.553398 17.553398 1.0259566 0.205236 0.006370 17.119545 16.920679 16.914309 16.914309 1.1144741 0.223848 0.009997 16.383118 16.169267 16.159270 16.159270 1.2106288 0.243713 0.013518 15.550082 15.319887 15.306369 15.306369 1.3150795 0.264852 0.016788 14.641917 14.393853 14.377065 14.377065 1.4285420 0.287301 0.019670 13.682062 13.414431 13.394761 13.394761 1.5517938 0.311116 0.022048 12.694386 12.405318 12.383270 12.383270 1.6856795 0.336384 0.023840 11.701742 11.389198 11.365358 11.365358 1.8311167 0.363217 0.025002 10.724751 10.386536 10.361534 10.361534 1.9891018 0.391735 0.025531 9.780914 9.414711 9.389180 9.389180 2.1607176 0.422053 0.025463 8.884124 8.487534 8.462071 8.462071 2.3471402 0.454249 0.024869 8.044512 7.615133 7.590264 7.590264 2.5496469 0.488326 0.023839 7.268617 6.804131 6.780291 6.780291 2.7696254 0.524181 0.022478 6.559750 6.058047 6.035569 6.035569 3.0085833 0.561573 0.020890 5.918497 5.377815 5.356924 5.356924 3.2681580 0.600093 0.019173 5.343263 4.762343 4.743170 4.743170 3.5501283 0.639150 0.017410 4.830794 4.209053 4.191643 4.191643 3.8564264 0.677963 0.015669 4.376652 3.714358 3.698689 3.698689 4.1891513 0.715571 0.014001 3.975626 3.274057 3.260055 3.260055 4.5505832 0.750871 0.012441 3.622067 2.883637 2.871196 2.871196 4.9431986 0.782677 0.011008 3.310178 2.538510 2.527502 2.527502 5.3696881 0.809800 0.009712 3.034252 2.234164 2.224452 2.224452 5.8329741 0.831145 0.008552 2.788873 1.966280 1.957728 1.957728 6.3362320 0.845810 0.007524 2.569083 1.730797 1.723273 1.723273 6.8829095 0.853163 0.006616 2.370502 1.523954 1.517338 1.517338 7.4767540 0.852904 0.005817 2.189405 1.342318 1.336501 1.336501 8.1218335 0.845073 0.005114 2.022748 1.182789 1.177676 1.177676 8.8225697 0.830032 0.004494 1.868139 1.042601 1.038107 1.038107 ============================= 4.4 BHLYP results # Total energies # With solvated electron(s) -458.28404370 # No solvated electrons -458.26713547 # VEBE (eV) 0.46010 # Umax (Angstrom) : 7.476754 Umax_fit (Angstrom): 7.239804 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.086124 -0.010181 18.431135 18.334830 18.345011 18.345011 0.5748333 0.094565 -0.009214 18.705941 18.602162 18.611376 18.611376 0.6244289 0.103832 -0.007916 18.873877 18.762129 18.770045 18.770045 0.6783034 0.114019 -0.006273 18.921042 18.800750 18.807023 18.807023 0.7368261 0.125221 -0.004292 18.836360 18.706847 18.711139 18.711139 0.8003980 0.137535 -0.001997 18.612684 18.473152 18.475149 18.475149 0.8694547 0.151053 0.000565 18.247711 18.097223 18.096658 18.096658 0.9444696 0.165863 0.003328 17.744598 17.582063 17.578735 17.578735 1.0259566 0.182044 0.006202 17.112154 16.936312 16.930110 16.930110 1.1144741 0.199671 0.009087 16.364553 16.173969 16.164882 16.164882 1.2106288 0.218810 0.011867 15.520551 15.313608 15.301741 15.301741 1.3150795 0.239526 0.014432 14.602281 14.377187 14.362755 14.362755 1.4285420 0.261887 0.016674 13.633766 13.388553 13.371879 13.371879 1.5517938 0.285966 0.018504 12.639326 12.371864 12.353360 12.353360 1.6856795 0.311849 0.019859 11.642089 11.350099 11.330240 11.330240 1.8311167 0.339625 0.020706 10.662751 10.343832 10.323126 10.323126 1.9891018 0.369378 0.021047 9.718711 9.370379 9.349333 9.349333 2.1607176 0.401169 0.020910 8.823602 8.443343 8.422433 8.422433 2.3471402 0.435012 0.020355 7.987198 7.572542 7.552187 7.552187 2.5496469 0.470837 0.019457 7.215625 6.764245 6.744788 6.744788 2.7696254 0.508466 0.018300 6.511777 6.021610 6.003310 6.003310 3.0085833 0.547581 0.016969 5.875855 5.345243 5.328274 5.328274 3.2681580 0.587701 0.015542 5.305934 4.733775 4.718233 4.718233 3.5501283 0.628170 0.014088 4.798499 4.184417 4.170329 4.170329 3.8564264 0.668161 0.012661 4.348929 3.693429 3.680769 3.680769 4.1891513 0.706689 0.011299 3.951902 3.256512 3.245213 3.245213 4.5505832 0.742661 0.010032 3.601734 2.869105 2.859073 2.859073 4.9431986 0.774935 0.008872 3.292658 2.526596 2.517724 2.517724 5.3696881 0.802398 0.007828 3.019054 2.224484 2.216656 2.216656 5.8329741 0.824061 0.006897 2.775633 1.958470 1.951572 1.951572 6.3362320 0.839134 0.006074 2.557585 1.724525 1.718451 1.718451 6.8829095 0.847100 0.005349 2.360682 1.518932 1.513582 1.513582 7.4767540 0.847749 0.004713 2.181333 1.338297 1.333584 1.333584 8.1218335 0.841177 0.004153 2.016588 1.179564 1.175411 1.175411 8.8225697 0.827758 0.003659 1.864107 1.040008 1.036348 1.036348 ============================= 4.6 HF results # Total energies # With solvated electron(s) -456.10583058 # No solvated electrons -456.09748057 # VEBE (eV) 0.22722 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 14.187269 (Ang) 7.507576 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.061524 0.000005 18.459562 18.398043 18.398038 18.398038 0.5748333 0.068674 0.000093 18.739634 18.671053 18.670960 18.670960 0.6244289 0.076688 0.000233 18.911214 18.834759 18.834526 18.834526 0.6783034 0.085664 0.000433 18.959856 18.874625 18.874192 18.874192 0.7368261 0.095714 0.000705 18.874047 18.779038 18.778333 18.778333 0.8003980 0.106941 0.001053 18.646369 18.540481 18.539428 18.539428 0.8694547 0.119453 0.001480 18.274484 18.156511 18.155031 18.155031 0.9444696 0.133350 0.001982 17.761771 17.630403 17.628421 17.628421 1.0259566 0.148720 0.002548 17.117522 16.971350 16.968802 16.968802 1.1144741 0.165645 0.003162 16.356619 16.194136 16.190974 16.190974 1.2106288 0.184198 0.003802 15.498677 15.318281 15.314479 15.314479 1.3150795 0.204440 0.004440 14.566736 14.366736 14.362296 14.362296 1.4285420 0.226432 0.005046 13.585671 13.364285 13.359239 13.359239 1.5517938 0.250230 0.005583 12.580499 12.335852 12.330269 12.330269 1.6856795 0.275895 0.006026 11.574817 11.304948 11.298922 11.298922 1.8311167 0.303487 0.006348 10.589536 10.292397 10.286049 10.286049 1.9891018 0.333058 0.006537 9.642017 9.315496 9.308959 9.308959 2.1607176 0.364642 0.006591 8.745650 8.387599 8.381008 8.381008 2.3471402 0.398227 0.006517 7.909827 7.518117 7.511600 7.511600 2.5496469 0.433733 0.006332 7.140223 6.712821 6.706489 6.706489 2.7696254 0.470984 0.006058 6.439283 5.974357 5.968299 5.968299 3.0085833 0.509676 0.005721 5.806811 5.302856 5.297135 5.297135 3.2681580 0.549359 0.005344 5.240562 4.696547 4.691203 4.691203 3.5501283 0.589422 0.004947 4.736798 4.152323 4.147376 4.147376 3.8564264 0.629097 0.004549 4.290766 3.666218 3.661669 3.661669 4.1891513 0.667475 0.004161 3.897096 3.233782 3.229621 3.229621 4.5505832 0.703547 0.003792 3.550123 2.850369 2.846576 2.846576 4.9431986 0.736258 0.003449 3.244141 2.511332 2.507883 2.507883 5.3696881 0.764584 0.003132 2.973620 2.212169 2.209037 2.209037 5.8329741 0.787603 0.002843 2.733369 1.948609 1.945766 1.945766 6.3362320 0.804577 0.002581 2.518665 1.716669 1.714088 1.714088 6.8829095 0.815001 0.002342 2.325343 1.512684 1.510342 1.510342 7.4767540 0.818642 0.002124 2.149842 1.333325 1.331200 1.331200 8.1218335 0.815532 0.001924 1.989203 1.175596 1.173671 1.173671 8.8225697 0.805948 0.001740 1.841038 1.036830 1.035090 1.035090 ============================= 4.6 MP2 results # Total energies # With solvated electron(s) -457.26965618 # No solvated electrons -457.25808950 # VEBE (eV) 0.31475 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 13.909232 (Ang) 7.360446 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.064245 -0.001615 18.244181 18.178321 18.179936 18.179936 0.5748333 0.072068 -0.001558 18.517201 18.443575 18.445133 18.445133 0.6244289 0.080854 -0.001410 18.685642 18.603378 18.604788 18.604788 0.6783034 0.090709 -0.001150 18.735754 18.643895 18.645045 18.645045 0.7368261 0.101737 -0.000764 18.656512 18.554011 18.554775 18.554775 0.8003980 0.114042 -0.000240 18.440701 18.326419 18.326659 18.326659 0.8694547 0.127718 0.000423 18.085818 17.958523 17.958100 17.958100 0.9444696 0.142846 0.001214 17.594688 17.453056 17.451842 17.451842 1.0259566 0.159500 0.002119 16.975680 16.818299 16.816180 16.816180 1.1144741 0.177736 0.003106 16.242445 16.067815 16.064709 16.064709 1.2106288 0.197604 0.004137 15.413184 15.219717 15.215580 15.215580 1.3150795 0.219142 0.005168 14.509480 14.295506 14.290338 14.290338 1.4285420 0.242391 0.006147 13.554860 13.318616 13.312469 13.312469 1.5517938 0.267395 0.007024 12.573236 12.312865 12.305841 12.305841 1.6856795 0.294210 0.007759 11.587435 11.300984 11.293225 11.293225 1.8311167 0.322900 0.008317 10.617979 10.303396 10.295079 10.295079 1.9891018 0.353533 0.008682 9.682209 9.337358 9.328676 9.328676 2.1607176 0.386161 0.008850 8.793813 8.416502 8.407652 8.407652 2.3471402 0.420799 0.008833 7.962705 7.550740 7.541906 7.541906 2.5496469 0.457392 0.008655 7.195219 6.746482 6.737827 6.737827 2.7696254 0.495782 0.008346 6.494489 6.007053 5.998707 5.998707 3.0085833 0.535678 0.007938 5.860967 5.333227 5.325289 5.325289 3.2681580 0.576628 0.007464 5.292957 4.723793 4.716329 4.716329 3.5501283 0.618004 0.006952 4.787142 4.176090 4.169138 4.169138 3.8564264 0.659001 0.006427 4.339052 3.686478 3.680051 3.680051 4.1891513 0.698658 0.005907 3.943475 3.250724 3.244817 3.244817 4.5505832 0.735892 0.005404 3.594792 2.864304 2.858900 2.858900 4.9431986 0.769564 0.004927 3.287266 2.522629 2.517702 2.517702 5.3696881 0.798554 0.004482 3.015275 2.221204 2.216721 2.216721 5.8329741 0.821847 0.004071 2.773513 1.955737 1.951666 1.951666 6.3362320 0.838618 0.003693 2.557136 1.722211 1.718518 1.718518 6.8829095 0.848299 0.003346 2.361875 1.516922 1.513576 1.513576 7.4767540 0.850621 0.003028 2.184095 1.336501 1.333473 1.333473 8.1218335 0.845625 0.002735 2.020809 1.177919 1.175184 1.175184 8.8225697 0.833630 0.002464 1.869643 1.038477 1.036013 1.036013 ============================= 4.6 LDA results # Total energies # With solvated electron(s) -455.18868436 # No solvated electrons -455.15936408 # VEBE (eV) 0.79785 # Umax (Angstrom) : 6.882909 Umax_fit (Angstrom): 7.063376 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.094767 -0.014291 18.358727 18.249669 18.263960 18.263960 0.5748333 0.105333 -0.013526 18.635204 18.516345 18.529871 18.529871 0.6244289 0.117036 -0.012326 18.807946 18.678584 18.690910 18.690910 0.6783034 0.129950 -0.010652 18.863497 18.722895 18.733547 18.733547 0.7368261 0.144133 -0.008490 18.790997 18.638374 18.646864 18.646864 0.8003980 0.159617 -0.005847 18.583209 18.417745 18.423592 18.423592 0.8694547 0.176402 -0.002765 18.237404 18.058237 18.061002 18.061002 0.9444696 0.194463 0.000685 17.755979 17.562201 17.561516 17.561516 1.0259566 0.213739 0.004394 17.146694 16.937349 16.932955 16.932955 1.1144741 0.234156 0.008230 16.422484 16.196558 16.188328 16.188328 1.2106288 0.255629 0.012040 15.600792 15.357203 15.345163 15.345163 1.3150795 0.278082 0.015663 14.702501 14.440082 14.424419 14.424419 1.4285420 0.301465 0.018941 13.750574 13.468050 13.449109 13.449109 1.5517938 0.325769 0.021736 12.768565 12.464532 12.442796 12.442796 1.6856795 0.351036 0.023944 11.779185 11.452093 11.428149 11.428149 1.8311167 0.377365 0.025498 10.803088 10.451221 10.425723 10.425723 1.9891018 0.404893 0.026376 9.857960 9.479443 9.453067 9.453067 2.1607176 0.433785 0.026603 8.957992 8.550810 8.524207 8.524207 2.3471402 0.464190 0.026237 8.113693 7.675740 7.649503 7.649503 2.5496469 0.496205 0.025369 7.332006 6.861170 6.835801 6.835801 2.7696254 0.529829 0.024103 6.616646 6.110920 6.086817 6.086817 3.0085833 0.564927 0.022548 5.968568 5.426189 5.403641 5.403641 3.2681580 0.601188 0.020810 5.386489 4.806111 4.785301 4.785301 3.5501283 0.638109 0.018984 4.867407 4.248282 4.229298 4.229298 3.8564264 0.674972 0.017148 4.407067 3.749243 3.732095 3.732095 4.1891513 0.710857 0.015363 4.000370 3.304876 3.289513 3.289513 4.5505832 0.744667 0.013672 3.641717 2.910722 2.897050 2.897050 4.9431986 0.775185 0.012102 3.325294 2.562212 2.550109 2.550109 5.3696881 0.801159 0.010670 3.045329 2.254839 2.244169 2.244169 5.8329741 0.821411 0.009379 2.796305 1.984273 1.974894 1.974894 6.3362320 0.834941 0.008227 2.573147 1.746432 1.738206 1.738206 6.8829095 0.841037 0.007206 2.371365 1.537534 1.530328 1.530328 7.4767540 0.839338 0.006305 2.187148 1.354115 1.347810 1.347810 8.1218335 0.829868 0.005512 2.017404 1.193048 1.187536 1.187536 8.8225697 0.813017 0.004815 1.859740 1.051537 1.046722 1.046722 ============================= 4.6 B3LYP results # Total energies # With solvated electron(s) -458.55622686 # No solvated electrons -458.53286258 # VEBE (eV) 0.63577 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 14.005346 (Ang) 7.411307 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.094120 -0.012981 18.391575 18.284474 18.297455 18.297455 0.5748333 0.103470 -0.011950 18.665527 18.550107 18.562057 18.562057 0.6244289 0.113692 -0.010515 18.834017 18.709810 18.720325 18.720325 0.6783034 0.124855 -0.008658 18.883397 18.749884 18.758542 18.758542 0.7368261 0.137022 -0.006379 18.802750 18.659349 18.665728 18.665728 0.8003980 0.150250 -0.003703 18.584959 18.431006 18.434709 18.434709 0.8694547 0.164582 -0.000684 18.227593 18.062327 18.063011 18.063011 0.9444696 0.180050 0.002601 17.733508 17.556059 17.553458 17.553458 1.0259566 0.196674 0.006046 17.111053 16.920425 16.914379 16.914379 1.1144741 0.214468 0.009525 16.373816 16.168873 16.159348 16.159348 1.2106288 0.233447 0.012903 15.539898 15.319354 15.306451 15.306451 1.3150795 0.253628 0.016037 14.630776 14.393185 14.377148 14.377148 1.4285420 0.275050 0.018798 13.669889 13.413637 13.394839 13.394839 1.5517938 0.297775 0.021074 12.681111 12.404410 12.383336 12.383336 1.6856795 0.321894 0.022787 11.687301 11.388194 11.365407 11.365407 1.8311167 0.347530 0.023895 10.709089 10.385454 10.361559 10.361559 1.9891018 0.374821 0.024394 9.763998 9.413572 9.389178 9.389178 2.1607176 0.403908 0.024321 8.865946 8.486360 8.462039 8.462039 2.3471402 0.434904 0.023744 8.025105 7.613944 7.590201 7.590201 2.5496469 0.467863 0.022749 7.248062 6.802949 6.780199 6.780199 2.7696254 0.502740 0.021438 6.538191 6.056889 6.035451 6.035451 3.0085833 0.539364 0.019910 5.896151 5.376697 5.356787 5.356787 3.2681580 0.577405 0.018259 5.320424 4.761278 4.743019 4.743019 3.5501283 0.616353 0.016567 4.807839 4.208052 4.191485 4.191485 3.8564264 0.655510 0.014898 4.354041 3.713429 3.698531 3.698531 4.1891513 0.693985 0.013301 3.953887 3.273203 3.259902 3.259902 4.5505832 0.730724 0.011810 3.601778 2.882863 2.871053 2.871053 4.9431986 0.764555 0.010442 3.291928 2.537815 2.527373 2.527373 5.3696881 0.794262 0.009208 3.018601 2.233547 2.224340 2.224340 5.8329741 0.818675 0.008105 2.776308 1.965738 1.957633 1.957633 6.3362320 0.836775 0.007129 2.559972 1.730326 1.723197 1.723197 6.8829095 0.847783 0.006269 2.365067 1.523552 1.517283 1.517283 7.4767540 0.851231 0.005513 2.187701 1.341983 1.336470 1.336470 8.1218335 0.846995 0.004848 2.024667 1.182519 1.177672 1.177672 8.8225697 0.835293 0.004262 1.873426 1.042396 1.038134 1.038134 ============================= 4.6 BHLYP results # Total energies # With solvated electron(s) -458.28318174 # No solvated electrons -458.26735798 # VEBE (eV) 0.43059 # Umax (Angstrom) : 7.476754 Umax_fit (Angstrom): 7.558281 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.081016 -0.009553 18.426048 18.335479 18.345032 18.345032 0.5748333 0.089006 -0.008655 18.700403 18.602742 18.611397 18.611397 0.6244289 0.097783 -0.007447 18.867851 18.762621 18.770068 18.770068 0.6783034 0.107436 -0.005915 18.914485 18.801134 18.807049 18.807049 0.7368261 0.118056 -0.004064 18.829225 18.707105 18.711169 18.711169 0.8003980 0.129734 -0.001918 18.604919 18.473267 18.475185 18.475185 0.8694547 0.142561 0.000482 18.239262 18.097183 18.096701 18.096701 0.9444696 0.156621 0.003071 17.735407 17.581857 17.578786 17.578786 1.0259566 0.171992 0.005767 17.102160 16.935935 16.930168 16.930168 1.1144741 0.188749 0.008474 16.353695 16.173420 16.164946 16.164946 1.2106288 0.206960 0.011086 15.508768 15.312894 15.301808 15.301808 1.3150795 0.226694 0.013496 14.589516 14.376318 14.362822 14.362822 1.4285420 0.248026 0.015606 13.619966 13.387546 13.371940 13.371940 1.5517938 0.271037 0.017330 12.624446 12.370739 12.353409 12.353409 1.6856795 0.295822 0.018608 11.626094 11.348880 11.330272 11.330272 1.8311167 0.322486 0.019410 10.645622 10.342546 10.323136 10.323136 1.9891018 0.351132 0.019733 9.700451 9.369052 9.349319 9.349319 2.1607176 0.381851 0.019609 8.804244 8.442003 8.422393 8.422393 2.3471402 0.414692 0.019091 7.966814 7.571214 7.552123 7.552123 2.5496469 0.449632 0.018249 7.194333 6.762950 6.744701 6.744701 2.7696254 0.486551 0.017163 6.489755 6.020368 6.003204 6.003204 3.0085833 0.525192 0.015913 5.853346 5.344067 5.328154 5.328154 3.2681580 0.565146 0.014572 5.283249 4.732676 4.718103 4.718103 3.5501283 0.605829 0.013206 4.776023 4.183400 4.170194 4.170194 3.8564264 0.646478 0.011864 4.327112 3.692498 3.680634 3.680634 4.1891513 0.686167 0.010586 3.931250 3.255668 3.245083 3.245083 4.5505832 0.723835 0.009396 3.582784 2.868345 2.858950 2.858950 4.9431986 0.758340 0.008309 3.275950 2.525919 2.517610 2.517610 5.3696881 0.788538 0.007330 3.005091 2.223883 2.216553 2.216553 5.8329741 0.813360 0.006459 2.764843 1.957941 1.951483 1.951483 6.3362320 0.831910 0.005689 2.550286 1.724065 1.718376 1.718376 6.8829095 0.843533 0.005012 2.357057 1.518536 1.513524 1.513524 7.4767540 0.847869 0.004417 2.181415 1.337963 1.333546 1.333546 8.1218335 0.844869 0.003895 2.020266 1.179291 1.175396 1.175396 8.8225697 0.834777 0.003435 1.871137 1.039795 1.036360 1.036360 ============================= 4.6 CCSD results # Total energies # With solvated electron(s) -457.31793928 # No solvated electrons -457.30660754 # VEBE (eV) 0.30835 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 14.076397 (Ang) 7.448906 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.063636 -0.001985 18.253627 18.188006 18.189991 18.189991 0.5748333 0.071291 -0.001877 18.524204 18.451036 18.452913 18.452913 0.6244289 0.079882 -0.001673 18.689515 18.607960 18.609633 18.609633 0.6783034 0.089510 -0.001356 18.735808 18.644942 18.646298 18.646298 0.7368261 0.100280 -0.000913 18.652107 18.550914 18.551827 18.551827 0.8003980 0.112293 -0.000338 18.431293 18.318662 18.319000 18.319000 0.8694547 0.125643 0.000370 18.071016 17.945743 17.945373 17.945373 0.9444696 0.140412 0.001199 17.574300 17.435087 17.433888 17.433888 1.0259566 0.156675 0.002131 16.949753 16.795209 16.793078 16.793078 1.1144741 0.174491 0.003136 16.211284 16.039929 16.036793 16.036793 1.2106288 0.193910 0.004175 15.377345 15.187610 15.183435 15.183435 1.3150795 0.214975 0.005203 14.469747 14.259975 14.254772 14.254772 1.4285420 0.237729 0.006171 13.512191 13.280633 13.274462 13.274462 1.5517938 0.262221 0.007034 12.528694 12.273507 12.266473 12.266473 1.6856795 0.288509 0.007749 11.542110 11.261350 11.253601 11.253601 1.8311167 0.316660 0.008287 10.572908 10.264535 10.256248 10.256248 1.9891018 0.346744 0.008631 9.638308 9.300195 9.291565 9.291565 2.1607176 0.378815 0.008779 8.751825 8.381789 8.373010 8.373010 2.3471402 0.412891 0.008745 7.923173 7.519026 7.510281 7.510281 2.5496469 0.448924 0.008551 7.158477 6.718104 6.709553 6.709553 2.7696254 0.486763 0.008227 6.460685 5.982149 5.973922 5.973922 3.0085833 0.526130 0.007808 5.830087 5.311765 5.303957 5.303957 3.2681580 0.566589 0.007325 5.264870 4.705606 4.698281 4.698281 3.5501283 0.607534 0.006806 4.761644 4.160916 4.154110 4.154110 3.8564264 0.648186 0.006276 4.315908 3.673998 3.667722 3.667722 4.1891513 0.687608 0.005753 3.922450 3.240594 3.234841 3.234841 4.5505832 0.724748 0.005249 3.575679 2.856180 2.850932 2.850932 4.9431986 0.758489 0.004773 3.269901 2.516186 2.511412 2.511412 5.3696881 0.787730 0.004331 2.999544 2.216145 2.211814 2.211814 5.8329741 0.811467 0.003923 2.759346 1.951802 1.947879 1.947879 6.3362320 0.828872 0.003550 2.544499 1.719177 1.715627 1.715627 6.8829095 0.839363 0.003209 2.350757 1.514602 1.511393 1.511393 7.4767540 0.842648 0.002897 2.174493 1.334742 1.331845 1.331845 8.1218335 0.838729 0.002611 2.012713 1.176595 1.173984 1.173984 8.8225697 0.827883 0.002348 1.863023 1.037489 1.035141 1.035141 ============================= 4.8 HF results # Total energies # With solvated electron(s) -456.10550166 # No solvated electrons -456.09766858 # VEBE (eV) 0.21315 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 14.715264 (Ang) 7.786979 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.057365 0.000107 18.455424 18.398166 18.398059 18.398059 0.5748333 0.064083 0.000173 18.735064 18.671154 18.670981 18.670981 0.6244289 0.071617 0.000284 18.906166 18.834833 18.834549 18.834549 0.6783034 0.080066 0.000448 18.954284 18.874666 18.874218 18.874218 0.7368261 0.089533 0.000678 18.867897 18.779042 18.778364 18.778364 0.8003980 0.100123 0.000978 18.639587 18.540442 18.539464 18.539464 0.8694547 0.111938 0.001350 18.267011 18.156423 18.155073 18.155073 0.9444696 0.125079 0.001793 17.753548 17.630262 17.628469 17.628469 1.0259566 0.139637 0.002297 17.108491 16.971151 16.968854 16.968854 1.1144741 0.155698 0.002848 16.346726 16.193876 16.191028 16.191028 1.2106288 0.173339 0.003426 15.487870 15.317957 15.314531 15.314531 1.3150795 0.192630 0.004005 14.554971 14.366346 14.362341 14.362341 1.4285420 0.213642 0.004557 13.572914 13.363829 13.359272 13.359272 1.5517938 0.236441 0.005051 12.566725 12.335335 12.330284 12.330284 1.6856795 0.261103 0.005459 11.560017 11.304373 11.298914 11.298914 1.8311167 0.287700 0.005759 10.573714 10.291773 10.286014 10.286014 1.9891018 0.316305 0.005939 9.625199 9.314833 9.308894 9.308894 2.1607176 0.346973 0.005994 8.727887 8.386909 8.380915 8.380915 2.3471402 0.379720 0.005934 7.891200 7.517413 7.511479 7.511479 2.5496469 0.414505 0.005771 7.120849 6.712116 6.706344 6.706344 2.7696254 0.451191 0.005528 6.419326 5.973663 5.968135 5.968135 3.0085833 0.489526 0.005225 5.786483 5.302182 5.296957 5.296957 3.2681580 0.529117 0.004885 5.220133 4.695900 4.691015 4.691015 3.5501283 0.569412 0.004526 4.716595 4.151709 4.147183 4.147183 3.8564264 0.609697 0.004165 4.271174 3.665642 3.661476 3.661476 4.1891513 0.649112 0.003814 3.878545 3.233247 3.229433 3.229433 4.5505832 0.686676 0.003479 3.533072 2.849876 2.846396 2.846396 4.9431986 0.721339 0.003167 3.229055 2.510883 2.507716 2.507716 5.3696881 0.752051 0.002879 2.960936 2.211764 2.208884 2.208884 5.8329741 0.777831 0.002616 2.723462 1.948247 1.945631 1.945631 6.3362320 0.797849 0.002377 2.511822 1.716350 1.713973 1.713973 6.8829095 0.811483 0.002160 2.321731 1.512408 1.510249 1.510249 7.4767540 0.818367 0.001961 2.149497 1.333092 1.331131 1.331131 8.1218335 0.818402 0.001779 1.992029 1.175406 1.173627 1.173627 8.8225697 0.811740 0.001610 1.846813 1.036683 1.035073 1.035073 ============================= 4.8 MP2 results # Total energies # With solvated electron(s) -457.26900049 # No solvated electrons -457.25825765 # VEBE (eV) 0.29233 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 14.467986 (Ang) 7.656125 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.060003 -0.001379 18.239967 18.178585 18.179964 18.179964 0.5748333 0.067345 -0.001337 18.512508 18.443826 18.445163 18.445163 0.6244289 0.075597 -0.001211 18.680417 18.603609 18.604820 18.604820 0.6783034 0.084860 -0.000985 18.729941 18.644096 18.645081 18.645081 0.7368261 0.095236 -0.000643 18.650052 18.554173 18.554816 18.554816 0.8003980 0.106824 -0.000177 18.433531 18.326530 18.326707 18.326707 0.8694547 0.119718 0.000417 18.077874 17.958573 17.958156 17.958156 0.9444696 0.134002 0.001132 17.585907 17.453037 17.451905 17.451905 1.0259566 0.149752 0.001951 16.966001 16.818200 16.816249 16.816249 1.1144741 0.167030 0.002848 16.231811 16.067629 16.064781 16.064781 1.2106288 0.185892 0.003788 15.401544 15.219440 15.215652 15.215652 1.3150795 0.206387 0.004729 14.496792 14.295134 14.290405 14.290405 1.4285420 0.228565 0.005625 13.541091 13.318151 13.312526 13.312526 1.5517938 0.252486 0.006431 12.558366 12.312311 12.305880 12.305880 1.6856795 0.278215 0.007107 11.571457 11.300349 11.293242 11.293242 1.8311167 0.305834 0.007624 10.600901 10.302691 10.295067 10.295067 1.9891018 0.335427 0.007962 9.664062 9.336597 9.328635 9.328635 2.1607176 0.367070 0.008122 8.774648 8.415701 8.407579 8.407579 2.3471402 0.400805 0.008112 7.942609 7.549916 7.541804 7.541804 2.5496469 0.436616 0.007954 7.174314 6.745651 6.737697 6.737697 2.7696254 0.474391 0.007675 6.472945 6.006229 5.998555 5.998555 3.0085833 0.513890 0.007305 5.839009 5.332424 5.325119 5.325119 3.2681580 0.554722 0.006874 5.270868 4.723020 4.716146 4.716146 3.5501283 0.596322 0.006407 4.765271 4.175356 4.168948 4.168948 3.8564264 0.637949 0.005927 4.317809 3.685788 3.679861 3.679861 4.1891513 0.678691 0.005451 3.923322 3.250082 3.244631 3.244631 4.5505832 0.717501 0.004991 3.576225 2.863714 2.858723 2.858723 4.9431986 0.753251 0.004554 3.270789 2.522092 2.517538 2.517538 5.3696881 0.784794 0.004146 3.001369 2.220721 2.216575 2.216575 5.8329741 0.811057 0.003769 2.762595 1.955307 1.951539 1.951539 6.3362320 0.831117 0.003421 2.549529 1.721833 1.718412 1.718412 6.8829095 0.844284 0.003103 2.357776 1.516595 1.513492 1.513492 7.4767540 0.850146 0.002810 2.183559 1.336224 1.333414 1.333414 8.1218335 0.848597 0.002540 2.023746 1.177690 1.175149 1.175149 8.8225697 0.839823 0.002291 1.875827 1.038295 1.036004 1.036004 ============================= 4.8 LDA results # Total energies # With solvated electron(s) -455.18760336 # No solvated electrons -455.15955137 # VEBE (eV) 0.76333 # Umax (Angstrom) : 7.476754 Umax_fit (Angstrom): 7.342000 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.092007 -0.014035 18.356010 18.249968 18.264003 18.264003 0.5748333 0.102256 -0.013280 18.632173 18.516637 18.529917 18.529917 0.6244289 0.113599 -0.012099 18.804558 18.678860 18.690959 18.690959 0.6783034 0.126105 -0.010457 18.859707 18.723145 18.733602 18.733602 0.7368261 0.139825 -0.008337 18.786750 18.638588 18.646925 18.646925 0.8003980 0.154786 -0.005749 18.578446 18.417911 18.423660 18.423660 0.8694547 0.170983 -0.002736 18.232061 18.058342 18.061078 18.061078 0.9444696 0.188386 0.000631 17.749986 17.562231 17.561600 17.561600 1.0259566 0.206934 0.004248 17.139980 16.937294 16.933046 16.933046 1.1144741 0.226550 0.007984 16.414972 16.196406 16.188422 16.188422 1.2106288 0.247148 0.011689 15.592405 15.356946 15.345257 15.345257 1.3150795 0.268655 0.015206 14.693162 14.439713 14.424507 14.424507 1.4285420 0.291021 0.018381 13.740206 13.467566 13.449185 13.449185 1.5517938 0.314243 0.021083 12.757095 12.463935 12.442852 12.442852 1.6856795 0.338366 0.023209 11.766545 11.451388 11.428179 11.428179 1.8311167 0.363495 0.024695 10.789217 10.450417 10.425722 10.425722 1.9891018 0.389784 0.025524 9.842813 9.478553 9.453029 9.453029 2.1607176 0.417412 0.025719 8.941544 8.549851 8.524132 8.524132 2.3471402 0.446560 0.025340 8.095951 7.674731 7.649391 7.649391 2.5496469 0.477365 0.024474 7.313021 6.860130 6.835655 6.835655 2.7696254 0.509883 0.023225 6.596526 6.109867 6.086642 6.086642 3.0085833 0.544046 0.021699 5.947489 5.425143 5.403443 5.403443 3.2681580 0.579623 0.020001 5.364710 4.805087 4.785087 4.785087 3.5501283 0.616197 0.018221 4.845273 4.247296 4.229075 4.229075 3.8564264 0.653143 0.016436 4.385014 3.748308 3.731872 3.731872 4.1891513 0.689621 0.014705 3.978918 3.304003 3.289297 3.289297 4.5505832 0.724597 0.013070 3.621445 2.909918 2.896848 2.896848 4.9431986 0.756886 0.011558 3.306812 2.561484 2.549926 2.549926 5.3696881 0.785223 0.010181 3.029233 2.254190 2.244009 2.244009 5.8329741 0.808363 0.008943 2.783123 1.983703 1.974760 1.974760 6.3362320 0.825195 0.007841 2.563293 1.745940 1.738099 1.738099 6.8829095 0.834848 0.006866 2.365098 1.537116 1.530250 1.530250 7.4767540 0.836786 0.006007 2.184548 1.353770 1.347762 1.347762 8.1218335 0.830850 0.005253 2.018371 1.192773 1.187520 1.187520 8.8225697 0.817268 0.004590 1.864010 1.051332 1.046742 1.046742 ============================= 4.8 B3LYP results # Total energies # With solvated electron(s) -458.55542246 # No solvated electrons -458.53304420 # VEBE (eV) 0.60894 # Umax (Bohr) 14.129023 (Ang) 7.476754 Umax_fit (Bohr) 14.530007 (Ang) 7.688946 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.090625 -0.012589 18.388106 18.284892 18.297481 18.297481 0.5748333 0.099652 -0.011596 18.661737 18.550489 18.562085 18.562085 0.6244289 0.109520 -0.010211 18.829875 18.710144 18.720355 18.720355 0.6783034 0.120290 -0.008418 18.878866 18.750158 18.758576 18.758576 0.7368261 0.132023 -0.006218 18.797790 18.659549 18.665767 18.665767 0.8003980 0.144771 -0.003634 18.579525 18.431120 18.434754 18.434754 0.8694547 0.158570 -0.000719 18.221634 18.062345 18.063064 18.063064 0.9444696 0.173450 0.002451 17.726969 17.555970 17.553519 17.553519 1.0259566 0.189426 0.005775 17.103873 16.920222 16.914447 16.914447 1.1144741 0.206509 0.009131 16.365930 16.168552 16.159421 16.159421 1.2106288 0.224710 0.012387 15.531237 15.318914 15.306527 15.306527 1.3150795 0.244048 0.015408 14.621269 14.392629 14.377221 14.377221 1.4285420 0.264558 0.018065 13.659463 13.412970 13.394905 13.394905 1.5517938 0.286305 0.020254 12.669694 12.403643 12.383389 12.383389 1.6856795 0.309383 0.021898 11.674824 11.387339 11.365441 11.365441 1.8311167 0.333921 0.022957 10.695492 10.384528 10.361571 10.361571 1.9891018 0.360069 0.023431 9.749231 9.412593 9.389163 9.389163 2.1607176 0.387985 0.023352 8.849981 8.485347 8.461996 8.461996 2.3471402 0.417811 0.022787 8.007942 7.612917 7.590130 7.590130 2.5496469 0.449640 0.021820 7.229743 6.801924 6.780104 6.780104 2.7696254 0.483478 0.020549 6.518811 6.055882 6.035333 6.035333 3.0085833 0.519218 0.019071 5.875869 5.375722 5.356651 5.356651 3.2681580 0.556603 0.017476 5.299473 4.760346 4.742870 4.742870 3.5501283 0.595205 0.015844 4.786533 4.207172 4.191328 4.191328 3.8564264 0.634407 0.014235 4.332779 3.712607 3.698371 3.698371 4.1891513 0.673398 0.012699 3.933144 3.272445 3.259746 3.259746 4.5505832 0.711183 0.011266 3.582089 2.882172 2.870906 2.870906 4.9431986 0.746625 0.009955 3.273863 2.537193 2.527238 2.527238 5.3696881 0.778500 0.008773 3.002720 2.232994 2.224221 2.224221 5.8329741 0.805588 0.007719 2.763120 1.965251 1.957532 1.957532 6.3362320 0.826771 0.006788 2.549887 1.729904 1.723116 1.723116 6.8829095 0.841134 0.005968 2.358357 1.523192 1.517224 1.517224 7.4767540 0.848047 0.005249 2.184481 1.341683 1.336434 1.336434 8.1218335 0.847221 0.004617 2.024883 1.182280 1.177663 1.177663 8.8225697 0.838715 0.004061 1.876870 1.042216 1.038155 1.038155 ============================= 4.8 BHLYP results # Total energies # With solvated electron(s) -458.28240637 # No solvated electrons -458.26754496 # VEBE (eV) 0.40440 # Umax (Angstrom) : 8.121833 Umax_fit (Angstrom): 7.835284 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.076600 -0.009010 18.421654 18.336044 18.345054 18.345054 0.5748333 0.084198 -0.008172 18.695618 18.603248 18.611420 18.611420 0.6244289 0.092550 -0.007040 18.862642 18.763052 18.770092 18.770092 0.6783034 0.101738 -0.005603 18.908814 18.801473 18.807076 18.807076 0.7368261 0.111850 -0.003866 18.823051 18.707335 18.711201 18.711201 0.8003980 0.122975 -0.001848 18.598197 18.473374 18.475222 18.475222 0.8694547 0.135199 0.000410 18.231943 18.097154 18.096744 18.096744 0.9444696 0.148602 0.002848 17.727438 17.581684 17.578836 17.578836 1.0259566 0.163264 0.005390 17.093487 16.935613 16.930223 16.930223 1.1144741 0.179256 0.007942 16.344262 16.172948 16.165006 16.165006 1.2106288 0.196649 0.010408 15.498518 15.312277 15.301869 15.301869 1.3150795 0.215515 0.012684 14.578395 14.375564 14.362880 14.362880 1.4285420 0.235930 0.014677 13.607921 13.386668 13.371991 13.371991 1.5517938 0.257983 0.016306 12.611432 12.369755 12.353449 12.353449 1.6856795 0.281776 0.017516 11.612071 11.347811 11.330295 11.330295 1.8311167 0.307426 0.018276 10.630565 10.341415 10.323139 10.323139 1.9891018 0.335051 0.018586 9.684350 9.367885 9.349299 9.349299 2.1607176 0.364762 0.018472 8.787112 8.440822 8.422350 8.422350 2.3471402 0.396639 0.017985 7.948696 7.570043 7.552057 7.552057 2.5496469 0.430700 0.017193 7.175316 6.761808 6.744615 6.744615 2.7696254 0.466872 0.016169 6.469974 6.019271 6.003102 6.003102 3.0085833 0.504959 0.014989 5.832997 5.343027 5.328038 5.328038 3.2681580 0.544615 0.013724 5.262592 4.731701 4.717977 4.717977 3.5501283 0.585326 0.012434 4.755389 4.182497 4.170063 4.170063 3.8564264 0.626400 0.011168 4.306901 3.691669 3.680501 3.680501 4.1891513 0.666969 0.009962 3.911920 3.254913 3.244951 3.244951 4.5505832 0.706016 0.008840 3.564840 2.867664 2.858824 2.858824 4.9431986 0.742415 0.007815 3.259908 2.525308 2.517493 2.517493 5.3696881 0.775001 0.006894 2.991449 2.223342 2.216448 2.216448 5.8329741 0.802650 0.006075 2.754040 1.957465 1.951390 1.951390 6.3362320 0.824368 0.005352 2.542667 1.723650 1.718299 1.718299 6.8829095 0.839372 0.004716 2.352836 1.518180 1.513464 1.513464 7.4767540 0.847155 0.004159 2.180661 1.337664 1.333505 1.333505 8.1218335 0.847517 0.003669 2.022896 1.179047 1.175379 1.175379 8.8225697 0.840562 0.003237 1.876931 1.039606 1.036369 1.036369 ============================= 5.0 HF results # Total energies # With solvated electron(s) -456.10516158 # No solvated electrons -456.09782729 # VEBE (eV) 0.19958 # Umax (Bohr) 15.348047 (Ang) 8.121833 Umax_fit (Bohr) 15.315300 (Ang) 8.104505 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.053602 0.000186 18.451678 18.398262 18.398076 18.398076 0.5748333 0.059920 0.000232 18.730920 18.671232 18.671000 18.671000 0.6244289 0.067013 0.000319 18.901584 18.834890 18.834571 18.834571 0.6783034 0.074973 0.000455 18.949216 18.874698 18.874243 18.874243 0.7368261 0.083901 0.000650 18.862294 18.779043 18.778393 18.778393 0.8003980 0.093897 0.000909 18.633396 18.540408 18.539499 18.539499 0.8694547 0.105062 0.001236 18.260175 18.156349 18.155113 18.155113 0.9444696 0.117494 0.001628 17.746009 17.630143 17.628515 17.628515 1.0259566 0.131287 0.002079 17.100192 16.970984 16.968905 16.968905 1.1144741 0.146527 0.002575 16.337607 16.193655 16.191080 16.191080 1.2106288 0.163297 0.003099 15.477878 15.317680 15.314581 15.314581 1.3150795 0.181672 0.003627 14.544056 14.366011 14.362384 14.362384 1.4285420 0.201731 0.004133 13.561033 13.363435 13.359302 13.359302 1.5517938 0.223549 0.004588 12.553844 12.334883 12.330295 12.330295 1.6856795 0.247211 0.004965 11.546113 11.303867 11.298902 11.298902 1.8311167 0.272805 0.005246 10.558779 10.291220 10.285974 10.285974 1.9891018 0.300416 0.005416 9.609242 9.314242 9.308826 9.308826 2.1607176 0.330122 0.005474 8.710940 8.386292 8.380818 8.380818 2.3471402 0.361965 0.005424 7.873321 7.516781 7.511356 7.511356 2.5496469 0.395935 0.005282 7.102134 6.711481 6.706199 6.706199 2.7696254 0.431939 0.005064 6.399911 5.973036 5.967972 5.967972 3.0085833 0.469774 0.004791 5.766555 5.301572 5.296781 5.296781 3.2681580 0.509101 0.004484 5.199932 4.695315 4.690831 4.690831 3.5501283 0.549429 0.004159 4.696424 4.151154 4.146995 4.146995 3.8564264 0.590104 0.003831 4.251392 3.665119 3.661288 3.661288 4.1891513 0.630318 0.003511 3.859567 3.232760 3.229249 3.229249 4.5505832 0.669129 0.003206 3.515350 2.849427 2.846221 2.846221 4.9431986 0.705505 0.002921 3.213056 2.510473 2.507552 2.507552 5.3696881 0.738380 0.002658 2.947116 2.211393 2.208735 2.208735 5.8329741 0.766729 0.002417 2.712228 1.947917 1.945499 1.945499 6.3362320 0.789636 0.002198 2.503497 1.716060 1.713861 1.713861 6.8829095 0.806369 0.001999 2.316528 1.512157 1.510158 1.510158 7.4767540 0.816430 0.001816 2.147493 1.332880 1.331063 1.331063 8.1218335 0.819578 0.001649 1.993162 1.175233 1.173584 1.173584 8.8225697 0.815833 0.001494 1.850888 1.036549 1.035055 1.035055 ============================= 5.0 LDA results # Total energies # With solvated electron(s) -455.18661515 # No solvated electrons -455.15970809 # VEBE (eV) 0.73218 # Umax (Angstrom) : 7.476754 Umax_fit (Angstrom): 7.619357 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.089841 -0.013886 18.353883 18.250156 18.264042 18.264042 0.5748333 0.099833 -0.013134 18.629792 18.516825 18.529959 18.529959 0.6244289 0.110881 -0.011962 18.801886 18.679043 18.691005 18.691005 0.6783034 0.123048 -0.010336 18.856701 18.723317 18.733653 18.733653 0.7368261 0.136380 -0.008243 18.783363 18.638740 18.646983 18.646983 0.8003980 0.150896 -0.005692 18.574623 18.418035 18.423727 18.423727 0.8694547 0.166589 -0.002724 18.227741 18.058428 18.061152 18.061152 0.9444696 0.183419 0.000586 17.745102 17.562269 17.561683 17.561683 1.0259566 0.201326 0.004137 17.134460 16.937271 16.933134 16.933134 1.1144741 0.220224 0.007798 16.408739 16.196313 16.188515 16.188515 1.2106288 0.240030 0.011424 15.585378 15.356772 15.345348 15.345348 1.3150795 0.260664 0.014858 14.685255 14.439449 14.424591 14.424591 1.4285420 0.282081 0.017953 13.731335 13.467207 13.449254 13.449254 1.5517938 0.304272 0.020578 12.747172 12.463478 12.442900 12.442900 1.6856795 0.327291 0.022635 11.755489 11.450833 11.428198 11.428198 1.8311167 0.351242 0.024064 10.776949 10.449771 10.425707 10.425707 1.9891018 0.376285 0.024847 9.829263 9.477825 9.452979 9.452979 2.1607176 0.402616 0.025010 8.926661 8.549055 8.524045 8.524045 2.3471402 0.430438 0.024614 8.079706 7.673883 7.649269 7.649269 2.5496469 0.459922 0.023745 7.295424 6.859247 6.835502 6.835502 2.7696254 0.491174 0.022504 6.577637 6.108967 6.086463 6.086463 3.0085833 0.524188 0.020998 5.927433 5.424242 5.403245 5.403245 3.2681580 0.558813 0.019327 5.343688 4.804202 4.784875 4.784875 3.5501283 0.594719 0.017581 4.823576 4.246439 4.228857 4.228857 3.8564264 0.631376 0.015836 4.363030 3.747490 3.731654 3.731654 4.1891513 0.668039 0.014149 3.957125 3.303234 3.289086 3.289086 4.5505832 0.703755 0.012559 3.600403 2.909207 2.896648 2.896648 4.9431986 0.737389 0.011092 3.287133 2.560837 2.549745 2.549745 5.3696881 0.767688 0.009761 3.011537 2.253610 2.243850 2.243850 5.8329741 0.793367 0.008567 2.767992 1.983192 1.974625 1.974625 6.3362320 0.813220 0.007508 2.551210 1.745499 1.737991 1.737991 6.8829095 0.826236 0.006573 2.356406 1.536743 1.530170 1.530170 7.4767540 0.831701 0.005751 2.179414 1.353463 1.347712 1.347712 8.1218335 0.829271 0.005029 2.016773 1.192531 1.187502 1.187502 8.8225697 0.818991 0.004396 1.865749 1.051154 1.046758 1.046758 ============================= 5.0 B3LYP results # Total energies # With solvated electron(s) -458.55467577 # No solvated electrons -458.53319554 # VEBE (eV) 0.58451 # Umax (Bohr) 15.348047 (Ang) 8.121833 Umax_fit (Bohr) 15.075893 (Ang) 7.977816 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.087727 -0.012309 18.385235 18.285199 18.297508 18.297508 0.5748333 0.096481 -0.011341 18.658594 18.550772 18.562113 18.562113 0.6244289 0.106044 -0.009994 18.826431 18.710393 18.720387 18.720387 0.6783034 0.116478 -0.008248 18.875089 18.750363 18.758611 18.758611 0.7368261 0.127835 -0.006107 18.793643 18.659701 18.665808 18.665808 0.8003980 0.140162 -0.003594 18.574965 18.431209 18.434803 18.434803 0.8694547 0.153492 -0.000759 18.216612 18.062361 18.063120 18.063120 0.9444696 0.167847 0.002324 17.721429 17.555906 17.553582 17.553582 1.0259566 0.183238 0.005553 17.097755 16.920070 16.914517 16.914517 1.1144741 0.199673 0.008813 16.359167 16.168307 16.159494 16.159494 1.2106288 0.217157 0.011973 15.523757 15.318573 15.306600 15.306600 1.3150795 0.235704 0.014901 14.612994 14.392191 14.377290 14.377290 1.4285420 0.255350 0.017474 13.650314 13.412438 13.394964 13.394964 1.5517938 0.276158 0.019592 12.659589 12.403023 12.383431 12.383431 1.6856795 0.298222 0.021178 11.663683 11.386639 11.365461 11.365461 1.8311167 0.321672 0.022195 10.683237 10.383760 10.361565 10.361565 1.9891018 0.346670 0.022643 9.735798 9.411771 9.389128 9.389128 2.1607176 0.373384 0.022556 8.835316 8.484488 8.461932 8.461932 2.3471402 0.401979 0.021997 7.992019 7.612037 7.590040 7.590040 2.5496469 0.432580 0.021051 7.212569 6.801039 6.779989 6.779989 2.7696254 0.465243 0.019810 6.500441 6.055009 6.035199 6.035199 3.0085833 0.499917 0.018371 5.856418 5.374872 5.356501 5.356501 3.2681580 0.536417 0.016820 5.279127 4.759530 4.742709 4.742709 3.5501283 0.574399 0.015235 4.765561 4.206397 4.191162 4.191162 3.8564264 0.613332 0.013676 4.311536 3.711880 3.698204 3.698204 4.1891513 0.652492 0.012189 3.912074 3.271771 3.259582 3.259582 4.5505832 0.690960 0.010804 3.561710 2.881554 2.870750 2.870750 4.9431986 0.727649 0.009538 3.254743 2.536633 2.527095 2.527095 5.3696881 0.761350 0.008400 2.985443 2.232493 2.224093 2.224093 5.8329741 0.790812 0.007387 2.748235 1.964810 1.957423 1.957423 6.3362320 0.814836 0.006493 2.537864 1.729521 1.723028 1.723028 6.8829095 0.832381 0.005708 2.349538 1.522865 1.517158 1.517158 7.4767540 0.842656 0.005019 2.179049 1.341412 1.336393 1.336393 8.1218335 0.845198 0.004416 2.022845 1.182063 1.177647 1.177647 8.8225697 0.839898 0.003885 1.878067 1.042055 1.038169 1.038169 ============================= 5.0 BHLYP results # Total energies # With solvated electron(s) -458.28166907 # No solvated electrons -458.26770174 # VEBE (eV) 0.38007 # Umax (Angstrom) : 8.121833 Umax_fit (Angstrom): 8.142051 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.072676 -0.008557 18.417751 18.336518 18.345075 18.345075 0.5748333 0.079921 -0.007768 18.691364 18.603675 18.611443 18.611443 0.6244289 0.087886 -0.006701 18.858003 18.763416 18.770117 18.770117 0.6783034 0.096653 -0.005344 18.903757 18.801760 18.807104 18.807104 0.7368261 0.106303 -0.003702 18.817536 18.707531 18.711233 18.711233 0.8003980 0.116922 -0.001792 18.592181 18.473467 18.475259 18.475259 0.8694547 0.128590 0.000345 18.225378 18.097133 18.096788 18.096788 0.9444696 0.141386 0.002654 17.720272 17.581540 17.578886 17.578886 1.0259566 0.155387 0.005063 17.085666 16.935342 16.930279 16.930279 1.1144741 0.170662 0.007483 16.335727 16.172548 16.165065 16.165065 1.2106288 0.187284 0.009822 15.489212 15.311750 15.301928 15.301928 1.3150795 0.205322 0.011981 14.568257 14.374916 14.362935 14.362935 1.4285420 0.224857 0.013873 13.596894 13.385910 13.372037 13.372037 1.5517938 0.245981 0.015421 12.599461 12.368901 12.353480 12.353480 1.6856795 0.268802 0.016571 11.599109 11.346878 11.330307 11.330307 1.8311167 0.293443 0.017294 10.616572 10.340423 10.323129 10.323129 1.9891018 0.320037 0.017589 9.669302 9.366855 9.349265 9.349265 2.1607176 0.348713 0.017483 8.771005 8.439776 8.422293 8.422293 2.3471402 0.379576 0.017023 7.931553 7.569000 7.551977 7.551977 2.5496469 0.412679 0.016272 7.157196 6.760789 6.744517 6.744517 2.7696254 0.447996 0.015301 6.450984 6.018289 6.002988 6.002988 3.0085833 0.485385 0.014183 5.813297 5.342095 5.327912 5.327912 3.2681580 0.524567 0.012983 5.242411 4.730827 4.717844 4.717844 3.5501283 0.565096 0.011759 4.735021 4.181684 4.169925 4.169925 3.8564264 0.606354 0.010559 4.286715 3.690920 3.680362 3.680362 4.1891513 0.647539 0.009415 3.892353 3.254230 3.244815 3.244815 4.5505832 0.687687 0.008352 3.546380 2.867045 2.858693 2.858693 4.9431986 0.725703 0.007382 3.243074 2.524753 2.517371 2.517371 5.3696881 0.760419 0.006511 2.976755 2.222848 2.216337 2.216337 5.8329741 0.790665 0.005737 2.741958 1.957030 1.951293 1.951293 6.3362320 0.815364 0.005054 2.533581 1.723272 1.718217 1.718217 6.8829095 0.833610 0.004455 2.347010 1.517855 1.513400 1.513400 7.4767540 0.844749 0.003929 2.178210 1.337390 1.333461 1.333461 8.1218335 0.848421 0.003468 2.023778 1.178825 1.175357 1.175357 8.8225697 0.844579 0.003062 1.880952 1.039435 1.036373 1.036373 ============================= 5.2 HF results # Total energies # With solvated electron(s) -456.10481275 # No solvated electrons -456.09796086 # VEBE (eV) 0.18645 # Umax (Bohr) 15.348047 (Ang) 8.121833 Umax_fit (Bohr) 15.851185 (Ang) 8.388083 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.050115 0.000242 18.448206 18.398333 18.398091 18.398091 0.5748333 0.056059 0.000275 18.727075 18.671291 18.671016 18.671016 0.6244289 0.062735 0.000343 18.897324 18.834932 18.834589 18.834589 0.6783034 0.070233 0.000454 18.944498 18.874719 18.874265 18.874265 0.7368261 0.078649 0.000620 18.857069 18.779040 18.778420 18.778420 0.8003980 0.088079 0.000845 18.627611 18.540377 18.539532 18.539532 0.8694547 0.098622 0.001133 18.253775 18.156286 18.155153 18.155153 0.9444696 0.110373 0.001482 17.738934 17.630043 17.628561 17.628561 1.0259566 0.123428 0.001886 17.092383 16.970841 16.968955 16.968955 1.1144741 0.137873 0.002336 16.329004 16.193467 16.191131 16.191131 1.2106288 0.153791 0.002813 15.468420 15.317442 15.314629 15.314629 1.3150795 0.171265 0.003296 14.533689 14.365720 14.362424 14.362424 1.4285420 0.190376 0.003760 13.549705 13.363089 13.359329 13.359329 1.5517938 0.211208 0.004179 12.541511 12.334482 12.330303 12.330303 1.6856795 0.233855 0.004529 11.532740 11.303414 11.298885 11.298885 1.8311167 0.258416 0.004792 10.544345 10.290721 10.285929 10.285929 1.9891018 0.284991 0.004954 9.593741 9.313705 9.308751 9.308751 2.1607176 0.313672 0.005013 8.694386 8.385727 8.380714 8.380714 2.3471402 0.344528 0.004973 7.855755 7.516200 7.511227 7.511227 2.5496469 0.377580 0.004848 7.083628 6.710896 6.706048 6.706048 2.7696254 0.412774 0.004652 6.380579 5.972458 5.967805 5.967805 3.0085833 0.449953 0.004407 5.746557 5.301010 5.296603 5.296603 3.2681580 0.488837 0.004128 5.179485 4.694776 4.690648 4.690648 3.5501283 0.528994 0.003833 4.675804 4.150643 4.146810 4.146810 3.8564264 0.569834 0.003534 4.230939 3.664639 3.661105 3.661105 4.1891513 0.610607 0.003242 3.839678 3.232313 3.229071 3.229071 4.5505832 0.650419 0.002963 3.496469 2.849013 2.846050 2.846050 4.9431986 0.688264 0.002702 3.195657 2.510094 2.507392 2.507392 5.3696881 0.723078 0.002460 2.931668 2.211050 2.208590 2.208590 5.8329741 0.753799 0.002239 2.699170 1.947611 1.945371 1.945371 6.3362320 0.779441 0.002038 2.493193 1.715790 1.713752 1.713752 6.8829095 0.799167 0.001854 2.309238 1.511924 1.510071 1.510071 7.4767540 0.812347 0.001686 2.143345 1.332684 1.330998 1.330998 8.1218335 0.818597 0.001532 1.992139 1.175073 1.173542 1.173542 8.8225697 0.817794 0.001388 1.852833 1.036427 1.035038 1.035038 ============================= 5.2 LDA results # Total energies # With solvated electron(s) -455.18570285 # No solvated electrons -455.15983875 # VEBE (eV) 0.70380 # Umax (Angstrom) : 8.121833 Umax_fit (Angstrom): 7.893975 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.088227 -0.013841 18.352305 18.250237 18.264078 18.264078 0.5748333 0.098016 -0.013085 18.628014 18.516913 18.529998 18.529998 0.6244289 0.108828 -0.011913 18.799877 18.679136 18.691049 18.691049 0.6783034 0.120720 -0.010291 18.854423 18.723412 18.733703 18.733703 0.7368261 0.133731 -0.008208 18.780771 18.638832 18.647040 18.647040 0.8003980 0.147877 -0.005673 18.571668 18.418118 18.423791 18.423791 0.8694547 0.163139 -0.002731 18.224365 18.058495 18.061226 18.061226 0.9444696 0.179476 0.000547 17.741240 17.562311 17.561764 17.561764 1.0259566 0.196816 0.004056 17.130038 16.937278 16.933222 16.933222 1.1144741 0.215074 0.007669 16.403679 16.196274 16.188605 16.188605 1.2106288 0.234157 0.011239 15.579593 15.356675 15.345436 15.345436 1.3150795 0.253985 0.014614 14.678655 14.439284 14.424670 14.424670 1.4285420 0.274506 0.017647 13.723823 13.466964 13.449317 13.449317 1.5517938 0.295713 0.020212 12.738651 12.463150 12.442938 12.442938 1.6856795 0.317655 0.022213 11.745860 11.450418 11.428205 11.428205 1.8311167 0.340438 0.023591 10.766116 10.449269 10.425678 10.425678 1.9891018 0.364228 0.024333 9.817138 9.477243 9.452911 9.452911 2.1607176 0.389226 0.024465 8.913165 8.548403 8.523939 8.523939 2.3471402 0.415652 0.024048 8.064780 7.673176 7.649128 7.649128 2.5496469 0.443708 0.023168 7.279041 6.858501 6.835333 6.835333 2.7696254 0.473540 0.021927 6.559811 6.108199 6.086271 6.086271 3.0085833 0.505201 0.020430 5.908239 5.423468 5.403038 5.403038 3.2681580 0.538615 0.018776 5.323273 4.803435 4.784659 4.784659 3.5501283 0.573540 0.017054 4.802178 4.245692 4.228638 4.228638 3.8564264 0.609546 0.015338 4.340982 3.746774 3.731437 3.731437 4.1891513 0.645991 0.013682 3.934867 3.302558 3.288876 3.288876 4.5505832 0.682015 0.012127 3.578466 2.908578 2.896451 2.896451 4.9431986 0.716559 0.010697 3.266123 2.560261 2.549564 2.549564 5.3696881 0.748404 0.009403 2.992094 2.253093 2.243690 2.243690 5.8329741 0.776251 0.008246 2.750741 1.982736 1.974490 1.974490 6.3362320 0.798824 0.007222 2.536706 1.745104 1.737882 1.737882 6.8829095 0.814987 0.006320 2.345076 1.536409 1.530089 1.530089 7.4767540 0.823859 0.005529 2.171520 1.353190 1.347661 1.347661 8.1218335 0.824903 0.004837 2.012385 1.192318 1.187481 1.187481 8.8225697 0.817975 0.004229 1.864745 1.050999 1.046770 1.046770 ============================= 5.2 B3LYP results # Total energies # With solvated electron(s) -458.55397673 # No solvated electrons -458.53332178 # VEBE (eV) 0.56205 # Umax (Bohr) 15.348047 (Ang) 8.121833 Umax_fit (Bohr) 15.618024 (Ang) 8.264699 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.085371 -0.012130 18.382903 18.285402 18.297532 18.297532 0.5748333 0.093895 -0.011180 18.656035 18.550960 18.562140 18.562140 0.6244289 0.103202 -0.009857 18.823619 18.710560 18.720417 18.720417 0.6783034 0.113348 -0.008145 18.871995 18.750502 18.758647 18.758647 0.7368261 0.124380 -0.006045 18.790230 18.659805 18.665850 18.665850 0.8003980 0.136341 -0.003580 18.571192 18.431271 18.434851 18.434851 0.8694547 0.149255 -0.000802 18.212431 18.062374 18.063176 18.063176 0.9444696 0.163141 0.002216 17.716787 17.555862 17.553646 17.553646 1.0259566 0.178002 0.005375 17.092589 16.919962 16.914587 16.914587 1.1144741 0.193840 0.008562 16.353408 16.168130 16.159568 16.159568 1.2106288 0.210655 0.011648 15.517328 15.318321 15.306673 15.306673 1.3150795 0.228458 0.014505 14.605814 14.391861 14.377356 14.377356 1.4285420 0.247278 0.017013 13.642294 13.412029 13.395016 13.395016 1.5517938 0.267174 0.019071 12.650638 12.402535 12.383464 12.383464 1.6856795 0.288241 0.020609 11.653709 11.386077 11.365468 11.365468 1.8311167 0.310608 0.021590 10.672150 10.383132 10.361542 10.361542 1.9891018 0.334439 0.022015 9.723513 9.411089 9.389074 9.389074 2.1607176 0.359914 0.021918 8.821761 8.483765 8.461847 8.461847 2.3471402 0.387213 0.021361 7.977140 7.611288 7.589927 7.589927 2.5496469 0.416490 0.020426 7.196344 6.800280 6.779853 6.779853 2.7696254 0.447840 0.019208 6.482886 6.054253 6.035046 6.035046 3.0085833 0.481268 0.017796 5.837604 5.374133 5.356336 5.356336 3.2681580 0.516658 0.016279 5.259195 4.758816 4.742537 4.742537 3.5501283 0.553746 0.014730 4.744733 4.205717 4.190987 4.190987 3.8564264 0.592093 0.013209 4.290123 3.711240 3.698030 3.698030 4.1891513 0.631070 0.011761 3.890484 3.271174 3.259413 3.259413 4.5505832 0.669847 0.010414 3.540437 2.881004 2.870590 2.870590 4.9431986 0.707404 0.009186 3.234350 2.536132 2.526946 2.526946 5.3696881 0.742569 0.008083 2.966530 2.232043 2.223960 2.223960 5.8329741 0.774081 0.007103 2.731390 1.964412 1.957309 1.957309 6.3362320 0.800681 0.006240 2.523615 1.729174 1.722934 1.722934 6.8829095 0.821216 0.005484 2.338303 1.522570 1.517086 1.517086 7.4767540 0.834744 0.004822 2.171090 1.341167 1.336345 1.336345 8.1218335 0.840624 0.004242 2.018251 1.181868 1.177626 1.177626 8.8225697 0.838566 0.003733 1.876744 1.041910 1.038177 1.038177 ============================= 5.2 BHLYP results # Total energies # With solvated electron(s) -458.28095978 # No solvated electrons -458.26783321 # VEBE (eV) 0.35719 # Umax (Angstrom) : 8.121833 Umax_fit (Angstrom): 8.414812 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.069151 -0.008181 18.414244 18.336912 18.345093 18.345093 0.5748333 0.076071 -0.007434 18.687533 18.604028 18.611462 18.611462 0.6244289 0.083681 -0.006421 18.853820 18.763718 18.770139 18.770139 0.6783034 0.092058 -0.005131 18.899188 18.801999 18.807130 18.807130 0.7368261 0.101279 -0.003569 18.812543 18.707695 18.711264 18.711264 0.8003980 0.111423 -0.001752 18.586720 18.473545 18.475297 18.475297 0.8694547 0.122571 0.000284 18.219403 18.097116 18.096832 18.096832 0.9444696 0.134796 0.002484 17.713732 17.581420 17.578936 17.578936 1.0259566 0.148169 0.004778 17.078504 16.935113 16.930335 16.930335 1.1144741 0.162762 0.007086 16.327885 16.172209 16.165123 16.165123 1.2106288 0.178639 0.009315 15.480625 15.311301 15.301986 15.301986 1.3150795 0.195875 0.011375 14.558862 14.374362 14.362987 14.362987 1.4285420 0.214549 0.013179 13.586627 13.385257 13.372078 13.372078 1.5517938 0.234754 0.014655 12.588258 12.368159 12.353504 12.353504 1.6856795 0.256604 0.015752 11.586913 11.346061 11.330309 11.330309 1.8311167 0.280226 0.016441 10.603333 10.339548 10.323107 10.323107 1.9891018 0.305764 0.016723 9.654981 9.365940 9.349217 9.349217 2.1607176 0.333362 0.016622 8.755581 8.438840 8.422218 8.422218 2.3471402 0.363148 0.016184 7.915029 7.568065 7.551881 7.551881 2.5496469 0.395206 0.015468 7.139608 6.759870 6.744402 6.744402 2.7696254 0.429551 0.014543 6.432410 6.017402 6.002859 6.002859 3.0085833 0.466095 0.013477 5.793870 5.341251 5.327775 5.327775 3.2681580 0.504622 0.012333 5.222324 4.730035 4.717702 4.717702 3.5501283 0.544757 0.011167 4.714538 4.180948 4.169781 4.169781 3.8564264 0.585956 0.010023 4.266175 3.690242 3.680219 3.680219 4.1891513 0.627492 0.008934 3.872167 3.253609 3.244675 3.244675 4.5505832 0.668464 0.007922 3.527023 2.866482 2.858559 2.858559 4.9431986 0.707819 0.007000 3.225064 2.524246 2.517246 2.517246 5.3696881 0.744400 0.006172 2.960623 2.222395 2.216223 2.216223 5.8329741 0.777012 0.005437 2.728205 1.956630 1.951193 1.951193 6.3362320 0.804504 0.004790 2.522638 1.722923 1.718133 1.718133 6.8829095 0.825860 0.004222 2.339194 1.517556 1.513334 1.513334 7.4767540 0.840280 0.003725 2.173695 1.337140 1.333415 1.333415 8.1218335 0.847242 0.003288 2.022575 1.178621 1.175333 1.175333 8.8225697 0.846537 0.002904 1.882910 1.039278 1.036374 1.036374 ============================= 5.4 HF results # Total energies # With solvated electron(s) -456.10446287 # No solvated electrons -456.09807344 # VEBE (eV) 0.17387 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 16.252114 (Ang) 8.600245 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.046969 0.000283 18.445070 18.398384 18.398101 18.398101 0.5748333 0.052570 0.000304 18.723598 18.671332 18.671028 18.671028 0.6244289 0.058867 0.000357 18.893471 18.834961 18.834604 18.834604 0.6783034 0.065942 0.000449 18.940226 18.874733 18.874284 18.874284 0.7368261 0.073889 0.000589 18.852334 18.779034 18.778445 18.778445 0.8003980 0.082800 0.000785 18.622363 18.540348 18.539563 18.539563 0.8694547 0.092771 0.001039 18.247962 18.156230 18.155191 18.155191 0.9444696 0.103898 0.001352 17.732502 17.629956 17.628604 17.628604 1.0259566 0.116268 0.001716 17.085271 16.970719 16.969003 16.969003 1.1144741 0.129974 0.002124 16.321155 16.193305 16.191181 16.191181 1.2106288 0.145101 0.002559 15.459777 15.317235 15.314676 15.314676 1.3150795 0.161731 0.003001 14.524194 14.365464 14.362463 14.362463 1.4285420 0.179951 0.003428 13.539305 13.362782 13.359354 13.359354 1.5517938 0.199854 0.003816 12.530161 12.334123 12.330307 12.330307 1.6856795 0.221537 0.004142 11.520400 11.303005 11.298863 11.298863 1.8311167 0.245108 0.004387 10.530987 10.290266 10.285879 10.285879 1.9891018 0.270681 0.004541 9.579352 9.313212 9.308670 9.308670 2.1607176 0.298365 0.004601 8.678970 8.385206 8.380605 8.380605 2.3471402 0.328247 0.004569 7.839340 7.515662 7.511093 7.511093 2.5496469 0.360378 0.004459 7.066273 6.710354 6.705895 6.705895 2.7696254 0.394738 0.004284 6.362376 5.971922 5.967638 5.967638 3.0085833 0.431219 0.004062 5.727647 5.300490 5.296428 5.296428 3.2681580 0.469589 0.003809 5.160058 4.694277 4.690468 4.690468 3.5501283 0.509479 0.003540 4.656110 4.150170 4.146631 4.146631 3.8564264 0.550361 0.003267 4.211289 3.664196 3.660928 3.660928 4.1891513 0.591545 0.003000 3.820445 3.231899 3.228900 3.228900 4.5505832 0.632191 0.002744 3.478078 2.848631 2.845887 2.845887 4.9431986 0.671328 0.002504 3.178567 2.509743 2.507239 2.507239 5.3696881 0.707900 0.002282 2.916349 2.210732 2.208450 2.208450 5.8329741 0.740821 0.002078 2.686068 1.947325 1.945247 1.945247 6.3362320 0.769048 0.001892 2.482695 1.715538 1.713646 1.713646 6.8829095 0.791647 0.001722 2.301632 1.511707 1.509985 1.509985 7.4767540 0.807863 0.001567 2.138797 1.332501 1.330934 1.330934 8.1218335 0.817167 0.001424 1.990668 1.174925 1.173501 1.173501 8.8225697 0.819291 0.001292 1.854312 1.036312 1.035021 1.035021 ============================= 5.4 LDA results # Total energies # With solvated electron(s) -455.18491380 # No solvated electrons -455.15994808 # VEBE (eV) 0.67935 # Umax (Angstrom) : 8.121833 Umax_fit (Angstrom): 8.176014 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.086994 -0.013839 18.351103 18.250270 18.264109 18.264109 0.5748333 0.096621 -0.013077 18.626654 18.516956 18.530033 18.530033 0.6244289 0.107242 -0.011900 18.798331 18.679189 18.691089 18.691089 0.6783034 0.118911 -0.010277 18.852660 18.723472 18.733749 18.733749 0.7368261 0.131658 -0.008197 18.778752 18.638897 18.647094 18.647094 0.8003980 0.145494 -0.005671 18.569348 18.418183 18.423854 18.423854 0.8694547 0.160396 -0.002743 18.221693 18.058554 18.061297 18.061297 0.9444696 0.176314 0.000513 17.738157 17.562356 17.561843 17.561843 1.0259566 0.193172 0.003993 17.126479 16.937300 16.933307 16.933307 1.1144741 0.210877 0.007571 16.399569 16.196263 16.188692 16.188692 1.2106288 0.229332 0.011099 15.574852 15.356619 15.345520 15.345520 1.3150795 0.248452 0.014427 14.673196 14.439171 14.424744 14.424744 1.4285420 0.268181 0.017410 13.717554 13.466783 13.449373 13.449373 1.5517938 0.288508 0.019925 12.731476 12.462893 12.442968 12.442968 1.6856795 0.309478 0.021876 11.737681 11.450079 11.428203 11.428203 1.8311167 0.331198 0.023211 10.756835 10.448848 10.425637 10.425637 1.9891018 0.353830 0.023915 9.806660 9.476745 9.452830 9.452830 2.1607176 0.377582 0.024017 8.901401 8.547836 8.523819 8.523819 2.3471402 0.402683 0.023579 8.051657 7.672553 7.648974 7.648974 2.5496469 0.429354 0.022687 7.264505 6.857838 6.835151 6.835151 2.7696254 0.457773 0.021442 6.543843 6.107512 6.086070 6.086070 3.0085833 0.488044 0.019949 5.890868 5.422773 5.402824 5.402824 3.2681580 0.520153 0.018306 5.304592 4.802746 4.784440 4.784440 3.5501283 0.553941 0.016602 4.782360 4.245021 4.228419 4.228419 3.8564264 0.589073 0.014907 4.320295 3.746129 3.731222 3.731222 4.1891513 0.625010 0.013278 3.913680 3.301948 3.288670 3.288670 4.5505832 0.660993 0.011751 3.557251 2.908009 2.896257 2.896257 4.9431986 0.696049 0.010351 3.245435 2.559737 2.549386 2.549386 5.3696881 0.729015 0.009088 2.972546 2.252620 2.243532 2.243532 5.8329741 0.758602 0.007963 2.732956 1.982317 1.974354 1.974354 6.3362320 0.783491 0.006969 2.521264 1.744741 1.737772 1.737772 6.8829095 0.802448 0.006097 2.332455 1.536104 1.530007 1.530007 7.4767540 0.814444 0.005333 2.162052 1.352941 1.347608 1.347608 8.1218335 0.818764 0.004665 2.006222 1.192124 1.187458 1.187458 8.8225697 0.815074 0.004081 1.861853 1.050859 1.046778 1.046778 ============================= 5.4 B3LYP results # Total energies # With solvated electron(s) -458.55336513 # No solvated electrons -458.53342752 # VEBE (eV) 0.54253 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 16.075305 (Ang) 8.506682 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.083435 -0.012004 18.380990 18.285551 18.297555 18.297555 0.5748333 0.091767 -0.011066 18.653932 18.551099 18.562165 18.562165 0.6244289 0.100858 -0.009761 18.821304 18.710685 18.720446 18.720446 0.6783034 0.110760 -0.008072 18.869441 18.750609 18.758681 18.758681 0.7368261 0.121516 -0.006003 18.787406 18.659887 18.665890 18.665890 0.8003980 0.133160 -0.003578 18.568060 18.431322 18.434900 18.434900 0.8694547 0.145717 -0.000844 18.208950 18.062389 18.063233 18.063233 0.9444696 0.159196 0.002124 17.712906 17.555834 17.553710 17.553710 1.0259566 0.173596 0.005229 17.088252 16.919885 16.914656 16.914656 1.1144741 0.188912 0.008357 16.348551 16.167996 16.159639 16.159639 1.2106288 0.205138 0.011383 15.511880 15.318125 15.306742 15.306742 1.3150795 0.222280 0.014181 14.599697 14.391598 14.377417 14.377417 1.4285420 0.240362 0.016633 13.635424 13.411695 13.395062 13.395062 1.5517938 0.259440 0.018643 12.642927 12.402130 12.383487 12.383487 1.6856795 0.279602 0.020139 11.645066 11.385603 11.365464 11.365464 1.8311167 0.300979 0.021089 10.662484 10.382594 10.361505 10.361505 1.9891018 0.323733 0.021491 9.712737 9.410495 9.389003 9.389003 2.1607176 0.348050 0.021383 8.809795 8.483128 8.461745 8.461745 2.3471402 0.374121 0.020825 7.963917 7.610622 7.589797 7.589797 2.5496469 0.402118 0.019899 7.181819 6.799600 6.779701 6.779701 2.7696254 0.432168 0.018696 6.467046 6.053574 6.034878 6.034878 3.0085833 0.464322 0.017307 5.820482 5.373466 5.356159 5.356159 3.2681580 0.498525 0.015816 5.240882 4.758173 4.742356 4.742356 3.5501283 0.534587 0.014297 4.725393 4.205104 4.190807 4.190807 3.8564264 0.572156 0.012807 4.270009 3.710661 3.697853 3.697853 4.1891513 0.610696 0.011390 3.869939 3.270633 3.259243 3.259243 4.5505832 0.649470 0.010075 3.519899 2.880504 2.870428 2.870428 4.9431986 0.687538 0.008878 3.214335 2.535675 2.526797 2.526797 5.3696881 0.723780 0.007805 2.947606 2.231631 2.223826 2.223826 5.8329741 0.756948 0.006854 2.714140 1.964046 1.957192 1.957192 6.3362320 0.785745 0.006018 2.508583 1.728855 1.722838 1.722838 6.8829095 0.808932 0.005286 2.325944 1.522299 1.517013 1.517013 7.4767540 0.825432 0.004647 2.161728 1.340943 1.336296 1.336296 8.1218335 0.834441 0.004088 2.012044 1.181690 1.177603 1.177603 8.8225697 0.835492 0.003597 1.873674 1.041779 1.038182 1.038182 ============================= 5.4 BHLYP results # Total energies # With solvated electron(s) -458.28031599 # No solvated electrons -458.26794385 # VEBE (eV) 0.33666 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 8.616410 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.066016 -0.007855 18.411125 18.337254 18.345109 18.345109 0.5748333 0.072646 -0.007143 18.684126 18.604337 18.611480 18.611480 0.6244289 0.079938 -0.006176 18.850097 18.763983 18.770159 18.770159 0.6783034 0.087963 -0.004946 18.895118 18.802209 18.807155 18.807155 0.7368261 0.096799 -0.003453 18.808093 18.707841 18.711294 18.711294 0.8003980 0.106519 -0.001717 18.581852 18.473616 18.475333 18.475333 0.8694547 0.117197 0.000229 18.214072 18.097104 18.096875 18.096875 0.9444696 0.128906 0.002333 17.707892 17.581319 17.578986 17.578986 1.0259566 0.141713 0.004527 17.072103 16.934917 16.930390 16.930390 1.1144741 0.155687 0.006735 16.320867 16.171915 16.165180 16.165180 1.2106288 0.170891 0.008867 15.472932 15.310908 15.302041 15.302041 1.3150795 0.187396 0.010836 14.550432 14.373872 14.363036 14.363036 1.4285420 0.205284 0.012562 13.577398 13.384676 13.372114 13.372114 1.5517938 0.224648 0.013974 12.578169 12.367495 12.353521 12.353521 1.6856795 0.245603 0.015022 11.575906 11.345325 11.330303 11.330303 1.8311167 0.268282 0.015682 10.591355 10.338755 10.323073 10.323073 1.9891018 0.292836 0.015951 9.641991 9.365106 9.349155 9.349155 2.1607176 0.319420 0.015854 8.741551 8.437985 8.422130 8.422130 2.3471402 0.348180 0.015434 7.899950 7.567205 7.551770 7.551770 2.5496469 0.379226 0.014750 7.123500 6.759024 6.744274 6.744274 2.7696254 0.412609 0.013865 6.415329 6.016585 6.002720 6.002720 3.0085833 0.448288 0.012844 5.775917 5.340474 5.327629 5.327629 3.2681580 0.486101 0.011751 5.203655 4.729305 4.717554 4.717554 3.5501283 0.525743 0.010636 4.695378 4.180270 4.169634 4.169634 3.8564264 0.566740 0.009542 4.246815 3.689618 3.680075 3.680075 4.1891513 0.608438 0.008502 3.852975 3.253038 3.244536 3.244536 4.5505832 0.650003 0.007536 3.508430 2.865962 2.858427 2.858427 4.9431986 0.690433 0.006656 3.207554 2.523777 2.517121 2.517121 5.3696881 0.728592 0.005866 2.944702 2.221976 2.216109 2.216109 5.8329741 0.763276 0.005166 2.714368 1.956259 1.951093 1.951093 6.3362320 0.793277 0.004550 2.511326 1.722599 1.718049 1.718049 6.8829095 0.817485 0.004011 2.330752 1.517278 1.513267 1.513267 7.4767540 0.834966 0.003539 2.168334 1.336907 1.333368 1.333368 8.1218335 0.845045 0.003125 2.020354 1.178433 1.175308 1.175308 8.8225697 0.847353 0.002761 1.883726 1.039133 1.036372 1.036372 ============================= 5.6 HF results # Total energies # With solvated electron(s) -456.10412182 # No solvated electrons -456.09816897 # VEBE (eV) 0.16199 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 16.635983 (Ang) 8.803380 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.044080 0.000312 18.442188 18.398420 18.398108 18.398108 0.5748333 0.049364 0.000323 18.720401 18.671360 18.671037 18.671037 0.6244289 0.055305 0.000362 18.889922 18.834979 18.834617 18.834617 0.6783034 0.061988 0.000438 18.936289 18.874739 18.874301 18.874301 0.7368261 0.069497 0.000559 18.847964 18.779026 18.778467 18.778467 0.8003980 0.077924 0.000730 18.617515 18.540321 18.539591 18.539591 0.8694547 0.087359 0.000956 18.242584 18.156181 18.155225 18.155225 0.9444696 0.097895 0.001236 17.726540 17.629881 17.628645 17.628645 1.0259566 0.109623 0.001565 17.078671 16.970613 16.969048 16.969048 1.1144741 0.122631 0.001936 16.313858 16.193163 16.191227 16.191227 1.2106288 0.137004 0.002333 15.451724 15.317053 15.314720 15.314720 1.3150795 0.152829 0.002739 14.515328 14.365238 14.362499 14.362499 1.4285420 0.170197 0.003133 13.529572 13.362508 13.359375 13.359375 1.5517938 0.189202 0.003493 12.519510 12.333801 12.330308 12.330308 1.6856795 0.209949 0.003796 11.508789 11.302636 11.298840 11.298840 1.8311167 0.232554 0.004026 10.518381 10.289853 10.285827 10.285827 1.9891018 0.257138 0.004172 9.565728 9.312762 9.308590 9.308590 2.1607176 0.283827 0.004231 8.664324 8.384728 8.380497 8.380497 2.3471402 0.312726 0.004207 7.823687 7.515168 7.510961 7.510961 2.5496469 0.343909 0.004109 7.049654 6.709855 6.705745 6.705745 2.7696254 0.377391 0.003952 6.344868 5.971429 5.967477 5.967477 3.0085833 0.413105 0.003751 5.709365 5.300011 5.296260 5.296260 3.2681580 0.450871 0.003521 5.141170 4.693820 4.690299 4.690299 3.5501283 0.490376 0.003275 4.636838 4.149737 4.146462 4.146462 3.8564264 0.531155 0.003026 4.191919 3.663789 3.660764 3.660764 4.1891513 0.572583 0.002780 3.801323 3.231520 3.228740 3.228740 4.5505832 0.613875 0.002545 3.459608 2.848278 2.845733 2.845733 4.9431986 0.654101 0.002324 3.161195 2.509418 2.507094 2.507094 5.3696881 0.692226 0.002119 2.900543 2.210436 2.208317 2.208317 5.8329741 0.727154 0.001931 2.672281 1.947059 1.945128 1.945128 6.3362320 0.757791 0.001759 2.471335 1.715303 1.713544 1.713544 6.8829095 0.783121 0.001602 2.293023 1.511504 1.509902 1.509902 7.4767540 0.802271 0.001458 2.133142 1.332330 1.330872 1.330872 8.1218335 0.814573 0.001325 1.988034 1.174786 1.173461 1.173461 8.8225697 0.819611 0.001203 1.854614 1.036206 1.035003 1.035003 ============================= 5.6 LDA results # Total energies # With solvated electron(s) -455.18422388 # No solvated electrons -455.16004049 # VEBE (eV) 0.65806 # Umax (Angstrom) : 8.121833 Umax_fit (Angstrom): 8.430208 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.086120 -0.013889 18.350258 18.250249 18.264138 18.264138 0.5748333 0.095623 -0.013116 18.625688 18.516949 18.530065 18.530065 0.6244289 0.106097 -0.011930 18.797223 18.679196 18.691126 18.691126 0.6783034 0.117588 -0.010300 18.851380 18.723492 18.733792 18.733792 0.7368261 0.130124 -0.008214 18.777267 18.638929 18.647143 18.647143 0.8003980 0.143707 -0.005687 18.567618 18.418224 18.423911 18.423911 0.8694547 0.158310 -0.002763 18.219672 18.058599 18.061362 18.061362 0.9444696 0.173874 0.000484 17.735790 17.562400 17.561916 17.561916 1.0259566 0.190318 0.003948 17.123704 16.937334 16.933386 16.933386 1.1144741 0.207542 0.007502 16.396316 16.196276 16.188774 16.188774 1.2106288 0.225446 0.011003 15.571044 15.356601 15.345598 15.345598 1.3150795 0.243937 0.014297 14.668749 14.439109 14.424812 14.424812 1.4285420 0.262953 0.017243 13.712376 13.466666 13.449423 13.449423 1.5517938 0.282478 0.019717 12.725471 12.462710 12.442993 12.442993 1.6856795 0.302555 0.021629 11.730749 11.449823 11.428194 11.428194 1.8311167 0.323284 0.022925 10.748875 10.448516 10.425591 10.425591 1.9891018 0.344826 0.023595 9.797570 9.476339 9.452744 9.452744 2.1607176 0.367388 0.023668 8.891083 8.547363 8.523695 8.523695 2.3471402 0.391204 0.023208 8.040021 7.672024 7.648816 7.648816 2.5496469 0.416508 0.022301 7.251475 6.857268 6.834967 6.834967 2.7696254 0.443502 0.021048 6.529370 6.106916 6.085868 6.085868 3.0085833 0.472328 0.019554 5.874940 5.422166 5.402612 5.402612 3.2681580 0.503031 0.017916 5.287256 4.802141 4.784225 4.784225 3.5501283 0.535527 0.016222 4.763733 4.244428 4.228206 4.228206 3.8564264 0.569569 0.014543 4.300585 3.745558 3.731015 3.731015 4.1891513 0.604723 0.012933 3.893195 3.301404 3.288472 3.288472 4.5505832 0.640336 0.011428 3.536407 2.907499 2.896070 2.896070 4.9431986 0.675532 0.010052 3.224746 2.559266 2.549214 2.549214 5.3696881 0.709222 0.008815 2.952599 2.252192 2.243377 2.243377 5.8329741 0.740151 0.007715 2.714372 1.981936 1.974221 1.974221 6.3362320 0.766984 0.006747 2.504647 1.744410 1.737663 1.737663 6.8829095 0.788410 0.005900 2.318335 1.535824 1.529925 1.529925 7.4767540 0.803275 0.005160 2.150829 1.352713 1.347554 1.347554 8.1218335 0.810698 0.004514 1.998132 1.191948 1.187434 1.187434 8.8225697 0.810162 0.003950 1.856946 1.050734 1.046784 1.046784 ============================= 5.6 B3LYP results # Total energies # With solvated electron(s) -458.55282600 # No solvated electrons -458.53351701 # VEBE (eV) 0.52542 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 16.449271 (Ang) 8.704576 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.081869 -0.011929 18.379444 18.285646 18.297575 18.297575 0.5748333 0.090041 -0.010998 18.652229 18.551190 18.562188 18.562188 0.6244289 0.098950 -0.009704 18.819423 18.710769 18.720473 18.720473 0.6783034 0.108645 -0.008032 18.867358 18.750681 18.758713 18.758713 0.7368261 0.119164 -0.005984 18.785093 18.659945 18.665929 18.665929 0.8003980 0.130539 -0.003585 18.565484 18.431360 18.434945 18.434945 0.8694547 0.142785 -0.000884 18.206071 18.062402 18.063286 18.063286 0.9444696 0.155908 0.002047 17.709678 17.555817 17.553770 17.553770 1.0259566 0.169900 0.005109 17.084622 16.919831 16.914722 16.914722 1.1144741 0.184752 0.008193 16.344459 16.167900 16.159707 16.159707 1.2106288 0.200451 0.011172 15.507258 15.317979 15.306807 15.306807 1.3150795 0.216997 0.013924 14.594470 14.391397 14.377473 14.377473 1.4285420 0.234409 0.016331 13.629511 13.411433 13.395102 13.395102 1.5517938 0.252736 0.018299 12.636241 12.401804 12.383505 12.383505 1.6856795 0.272064 0.019760 11.637516 11.385212 11.365452 11.365452 1.8311167 0.292518 0.020681 10.653979 10.382142 10.361461 10.361461 1.9891018 0.314258 0.021065 9.703183 9.409989 9.388925 9.388925 2.1607176 0.337472 0.020944 8.799106 8.482578 8.461633 8.461633 2.3471402 0.362356 0.020383 7.952013 7.610041 7.589658 7.589658 2.5496469 0.389096 0.019462 7.168636 6.799002 6.779540 6.779540 2.7696254 0.417842 0.018269 6.452546 6.052973 6.034703 6.034703 3.0085833 0.448683 0.016896 5.804661 5.372874 5.355978 5.355978 3.2681580 0.481616 0.015426 5.223790 4.757599 4.742174 4.742174 3.5501283 0.516520 0.013929 4.707146 4.204555 4.190626 4.190626 3.8564264 0.553125 0.012464 4.250804 3.710142 3.697678 3.697678 4.1891513 0.590989 0.011072 3.850064 3.270147 3.259075 3.259075 4.5505832 0.629470 0.009783 3.499738 2.880052 2.870268 2.870268 4.9431986 0.667716 0.008611 3.194364 2.535259 2.526648 2.526648 5.3696881 0.704676 0.007563 2.928366 2.231253 2.223690 2.223690 5.8329741 0.739133 0.006636 2.696207 1.963709 1.957073 1.957073 6.3362320 0.769779 0.005822 2.492518 1.728561 1.722739 1.722739 6.8829095 0.795308 0.005112 2.312244 1.522048 1.516936 1.516936 7.4767540 0.814531 0.004492 2.150774 1.340735 1.336243 1.336243 8.1218335 0.826490 0.003951 2.004067 1.181527 1.177576 1.177576 8.8225697 0.830549 0.003477 1.868731 1.041659 1.038182 1.038182 ============================= 5.6 BHLYP results # Total energies # With solvated electron(s) -458.27972683 # No solvated electrons -458.26803776 # VEBE (eV) 0.31808 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 8.815565 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.063196 -0.007573 18.408318 18.337549 18.345122 18.345122 0.5748333 0.069561 -0.006892 18.681056 18.604603 18.611495 18.611495 0.6244289 0.076563 -0.005965 18.846740 18.764212 18.770177 18.770177 0.6783034 0.084268 -0.004786 18.891445 18.802391 18.807177 18.807177 0.7368261 0.092749 -0.003354 18.804071 18.707968 18.711322 18.711322 0.8003980 0.102079 -0.001688 18.577446 18.473679 18.475367 18.475367 0.8694547 0.112326 0.000179 18.209242 18.097095 18.096916 18.096916 0.9444696 0.123560 0.002198 17.702593 17.581231 17.579033 17.579033 1.0259566 0.135844 0.004305 17.066285 16.934746 16.930441 16.930441 1.1144741 0.149244 0.006423 16.314478 16.171657 16.165234 16.165234 1.2106288 0.163821 0.008470 15.465914 15.310563 15.302093 15.302093 1.3150795 0.179646 0.010359 14.542727 14.373440 14.363081 14.363081 1.4285420 0.196798 0.012014 13.568944 13.384160 13.372146 13.372146 1.5517938 0.215371 0.013369 12.568905 12.366903 12.353534 12.353534 1.6856795 0.235480 0.014374 11.565772 11.344666 11.330292 11.330292 1.8311167 0.257263 0.015006 10.580297 10.338040 10.323034 10.323034 1.9891018 0.280873 0.015263 9.629961 9.364351 9.349088 9.349088 2.1607176 0.306478 0.015169 8.728514 8.437206 8.422037 8.422037 2.3471402 0.334234 0.014766 7.885888 7.566420 7.551654 7.551654 2.5496469 0.364275 0.014108 7.108416 6.758249 6.744141 6.744141 2.7696254 0.396682 0.013258 6.399259 6.015835 6.002577 6.002577 3.0085833 0.431454 0.012279 5.758936 5.339761 5.327482 5.327482 3.2681580 0.468483 0.011229 5.185889 4.728636 4.717407 4.717407 3.5501283 0.507523 0.010160 4.677013 4.179649 4.169490 4.169490 3.8564264 0.548173 0.009111 4.228107 3.689045 3.679934 3.679934 4.1891513 0.589850 0.008113 3.834250 3.252514 3.244400 3.244400 4.5505832 0.631789 0.007188 3.490085 2.865484 2.858296 2.858296 4.9431986 0.673045 0.006345 3.190044 2.523344 2.516999 2.516999 5.3696881 0.712520 0.005590 2.928516 2.221586 2.215996 2.215996 5.8329741 0.749007 0.004921 2.699999 1.955913 1.950992 1.950992 6.3362320 0.781265 0.004333 2.499227 1.722296 1.717963 1.717963 6.8829095 0.808099 0.003819 2.321298 1.517018 1.513199 1.513199 7.4767540 0.828461 0.003370 2.161781 1.336689 1.333320 1.333320 8.1218335 0.841527 0.002976 2.016808 1.178257 1.175281 1.175281 8.8225697 0.846770 0.002630 1.883139 1.038999 1.036369 1.036369 ============================= 5.8 HF results # Total energies # With solvated electron(s) -456.10379964 # No solvated electrons -456.09825088 # VEBE (eV) 0.15099 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 17.058869 (Ang) 9.027161 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.041332 0.000329 18.439446 18.398443 18.398114 18.398114 0.5748333 0.046309 0.000334 18.717353 18.671378 18.671044 18.671044 0.6244289 0.051908 0.000364 18.886534 18.834990 18.834626 18.834626 0.6783034 0.058208 0.000426 18.932522 18.874740 18.874314 18.874314 0.7368261 0.065291 0.000529 18.843777 18.779015 18.778486 18.778486 0.8003980 0.073244 0.000679 18.612860 18.540295 18.539616 18.539616 0.8694547 0.082155 0.000881 18.237411 18.156137 18.155256 18.155256 0.9444696 0.092114 0.001133 17.720795 17.629814 17.628681 17.628681 1.0259566 0.103208 0.001432 17.072296 16.970520 16.969088 16.969088 1.1144741 0.115525 0.001769 16.306794 16.193038 16.191269 16.191269 1.2106288 0.129151 0.002134 15.443910 15.316893 15.314759 15.314759 1.3150795 0.144173 0.002508 14.506703 14.365038 14.362530 14.362530 1.4285420 0.160682 0.002871 13.520076 13.362265 13.359394 13.359394 1.5517938 0.178777 0.003204 12.509086 12.333513 12.330309 12.330309 1.6856795 0.198568 0.003487 11.497385 11.302304 11.298817 11.298817 1.8311167 0.220175 0.003703 10.505953 10.289481 10.285778 10.285778 1.9891018 0.243729 0.003841 9.552243 9.312355 9.308514 9.308514 2.1607176 0.269364 0.003900 8.649760 8.384296 8.380396 8.380396 2.3471402 0.297203 0.003882 7.808042 7.514721 7.510839 7.510839 2.5496469 0.327343 0.003795 7.032950 6.709402 6.705607 6.705607 2.7696254 0.359830 0.003654 6.327158 5.970982 5.967328 5.967328 3.0085833 0.394633 0.003471 5.690739 5.299577 5.296107 5.296107 3.2681580 0.431622 0.003261 5.121766 4.693405 4.690145 4.690145 3.5501283 0.470541 0.003036 4.616851 4.149346 4.146310 4.146310 3.8564264 0.510988 0.002807 4.171603 3.663422 3.660615 3.660615 4.1891513 0.552403 0.002581 3.780998 3.231176 3.228595 3.228595 4.5505832 0.594062 0.002365 3.439655 2.847958 2.845593 2.845593 4.9431986 0.635087 0.002161 3.142048 2.509122 2.506961 2.506961 5.3696881 0.674473 0.001971 2.882665 2.210163 2.208192 2.208192 5.8329741 0.711126 0.001797 2.656141 1.946812 1.945015 1.945015 6.3362320 0.743921 0.001638 2.457368 1.715084 1.713446 1.713446 6.8829095 0.771772 0.001492 2.281594 1.511313 1.509822 1.509822 7.4767540 0.793700 0.001358 2.124512 1.332170 1.330812 1.330812 8.1218335 0.808908 0.001235 1.982330 1.174657 1.173422 1.173422 8.8225697 0.816833 0.001121 1.851819 1.036107 1.034986 1.034986 ============================= 5.8 LDA results # Total energies # With solvated electron(s) -455.18359091 # No solvated electrons -455.16011975 # VEBE (eV) 0.63868 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 8.646018 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.085714 -0.014026 18.349877 18.250137 18.264163 18.264163 0.5748333 0.095140 -0.013238 18.625233 18.516855 18.530093 18.530093 0.6244289 0.105515 -0.012035 18.796673 18.679123 18.691158 18.691158 0.6783034 0.116883 -0.010386 18.850712 18.723443 18.733829 18.733829 0.7368261 0.129264 -0.008282 18.776451 18.638905 18.647187 18.647187 0.8003980 0.142654 -0.005738 18.566616 18.418224 18.423962 18.423962 0.8694547 0.157018 -0.002800 18.218439 18.058621 18.061421 18.061421 0.9444696 0.172292 0.000457 17.734274 17.562439 17.561982 17.561982 1.0259566 0.188385 0.003926 17.121842 16.937383 16.933457 16.933457 1.1144741 0.205193 0.007480 16.394039 16.196326 16.188846 16.188846 1.2106288 0.222602 0.010972 15.568270 15.356640 15.345668 15.345668 1.3150795 0.240515 0.014251 14.665388 14.439124 14.424873 14.424873 1.4285420 0.258865 0.017177 13.708332 13.466644 13.449467 13.449467 1.5517938 0.277626 0.019625 12.720639 12.462638 12.443013 12.443013 1.6856795 0.296834 0.021507 11.725018 11.449691 11.428184 11.428184 1.8311167 0.316585 0.022773 10.742130 10.448318 10.425545 10.425545 1.9891018 0.337032 0.023412 9.789692 9.476073 9.452661 9.452661 2.1607176 0.358380 0.023456 8.881956 8.547032 8.523576 8.523576 2.3471402 0.380863 0.022970 8.029529 7.671636 7.648666 7.648666 2.5496469 0.404722 0.022042 7.239515 6.856834 6.834792 6.834792 2.7696254 0.430179 0.020774 6.515855 6.106450 6.085676 6.085676 3.0085833 0.457407 0.019270 5.859819 5.421682 5.402412 5.402412 3.2681580 0.486500 0.017628 5.270523 4.801651 4.784023 4.784023 3.5501283 0.517447 0.015935 4.745454 4.243942 4.228007 4.228007 3.8564264 0.550091 0.014262 4.280913 3.745084 3.730822 3.730822 4.1891513 0.584101 0.012661 3.872388 3.300948 3.288287 3.288287 4.5505832 0.618943 0.011170 3.514839 2.907065 2.895895 2.895895 4.9431986 0.653851 0.009810 3.202902 2.558861 2.549051 2.549051 5.3696881 0.687831 0.008590 2.931060 2.251819 2.243229 2.243229 5.8329741 0.719688 0.007510 2.693779 1.981602 1.974092 1.974092 6.3362320 0.748094 0.006562 2.485650 1.744118 1.737556 1.737556 6.8829095 0.771692 0.005734 2.301535 1.535577 1.529843 1.529843 7.4767540 0.789221 0.005014 2.136720 1.352512 1.347499 1.347499 8.1218335 0.799644 0.004386 1.987051 1.191793 1.187407 1.187407 8.8225697 0.802259 0.003838 1.849046 1.050625 1.046787 1.046787 ============================= 5.8 B3LYP results # Total energies # With solvated electron(s) -458.55232898 # No solvated electrons -458.53359403 # VEBE (eV) 0.50980 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 16.868307 (Ang) 8.926320 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.080705 -0.011927 18.378298 18.285666 18.297593 18.297593 0.5748333 0.088749 -0.010996 18.650957 18.551212 18.562208 18.562208 0.6244289 0.097512 -0.009706 18.818009 18.710791 18.720497 18.720497 0.6783034 0.107036 -0.008039 18.865778 18.750703 18.758742 18.758742 0.7368261 0.117358 -0.005999 18.783321 18.659964 18.665963 18.665963 0.8003980 0.128502 -0.003611 18.563488 18.431375 18.434986 18.434986 0.8694547 0.140479 -0.000926 18.203812 18.062407 18.063333 18.063333 0.9444696 0.153287 0.001984 17.707111 17.555808 17.553824 17.553824 1.0259566 0.166914 0.005023 17.081694 16.919803 16.914780 16.914780 1.1144741 0.181341 0.008077 16.341109 16.167845 16.159768 16.159768 1.2106288 0.196553 0.011027 15.503418 15.317892 15.306865 15.306865 1.3150795 0.212538 0.013746 14.590061 14.391269 14.377523 14.377523 1.4285420 0.229312 0.016122 13.624449 13.411259 13.395137 13.395137 1.5517938 0.246914 0.018058 12.630433 12.401577 12.383519 12.383519 1.6856795 0.265427 0.019492 11.630866 11.384931 11.365439 11.365439 1.8311167 0.284967 0.020389 10.646384 10.381806 10.361417 10.361417 1.9891018 0.305693 0.020754 9.694541 9.409603 9.388848 9.388848 2.1607176 0.327787 0.020621 8.789314 8.482147 8.461526 8.461526 2.3471402 0.351449 0.020053 7.940973 7.609577 7.589524 7.589524 2.5496469 0.376872 0.019130 7.156259 6.798517 6.779387 6.779387 2.7696254 0.404225 0.017942 6.438762 6.052479 6.034537 6.034537 3.0085833 0.433627 0.016577 5.789433 5.372383 5.355806 5.355806 3.2681580 0.465122 0.015118 5.207123 4.757119 4.742001 4.742001 3.5501283 0.498654 0.013636 4.689110 4.204093 4.190457 4.190457 3.8564264 0.534033 0.012187 4.231547 3.709701 3.697514 3.697514 4.1891513 0.570912 0.010814 3.829827 3.269730 3.258916 3.258916 4.5505832 0.608751 0.009543 3.478868 2.879660 2.870117 2.870117 4.9431986 0.646801 0.008390 3.173305 2.534895 2.526505 2.526505 5.3696881 0.684094 0.007361 2.907652 2.230919 2.223558 2.223558 5.8329741 0.719469 0.006452 2.676425 1.963408 1.956956 1.956956 6.3362320 0.751629 0.005656 2.474268 1.728295 1.722639 1.722639 6.8829095 0.779227 0.004963 2.296084 1.521820 1.516857 1.516857 7.4767540 0.800979 0.004359 2.137167 1.340548 1.336188 1.336188 8.1218335 0.815788 0.003833 1.993334 1.181379 1.177546 1.177546 8.8225697 0.822848 0.003373 1.861026 1.041551 1.038178 1.038178 ============================= 5.8 BHLYP results # Total energies # With solvated electron(s) -458.27916369 # No solvated electrons -458.26811855 # VEBE (eV) 0.30055 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.040379 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.060618 -0.007344 18.405750 18.337788 18.345132 18.345132 0.5748333 0.066734 -0.006687 18.678241 18.604820 18.611507 18.611507 0.6244289 0.073460 -0.005795 18.843653 18.764398 18.770193 18.770193 0.6783034 0.080863 -0.004657 18.888059 18.802539 18.807196 18.807196 0.7368261 0.089007 -0.003276 18.800353 18.708070 18.711346 18.711346 0.8003980 0.097963 -0.001668 18.573360 18.473729 18.475397 18.475397 0.8694547 0.107795 0.000133 18.204747 18.097085 18.096952 18.096952 0.9444696 0.118569 0.002080 17.697644 17.581155 17.579075 17.579075 1.0259566 0.130344 0.004112 17.060832 16.934600 16.930488 16.930488 1.1144741 0.143182 0.006154 16.308465 16.171437 16.165283 16.165283 1.2106288 0.157143 0.008127 15.459283 15.310267 15.302140 15.302140 1.3150795 0.172292 0.009948 14.535413 14.373069 14.363121 14.363121 1.4285420 0.188709 0.011543 13.560882 13.383716 13.372173 13.372173 1.5517938 0.206484 0.012845 12.560028 12.366389 12.353544 12.353544 1.6856795 0.225734 0.013813 11.556012 11.344091 11.330278 11.330278 1.8311167 0.246595 0.014419 10.569590 10.337414 10.322995 10.322995 1.9891018 0.269227 0.014665 9.618249 9.363687 9.349022 9.349022 2.1607176 0.293802 0.014573 8.715748 8.436518 8.421946 8.421946 2.3471402 0.320489 0.014182 7.872031 7.565724 7.551542 7.551542 2.5496469 0.349440 0.013546 7.093454 6.757561 6.744014 6.744014 2.7696254 0.380761 0.012726 6.383203 6.015167 6.002441 6.002441 3.0085833 0.414492 0.011782 5.741834 5.339124 5.327343 5.327343 3.2681580 0.450571 0.010770 5.167840 4.728038 4.717268 4.717268 3.5501283 0.488816 0.009739 4.658170 4.179093 4.169354 4.169354 3.8564264 0.528893 0.008729 4.208696 3.688532 3.679803 3.679803 4.1891513 0.570296 0.007768 3.814569 3.252041 3.244273 3.244273 4.5505832 0.612336 0.006878 3.470510 2.865052 2.858174 2.858174 4.9431986 0.654134 0.006067 3.171016 2.522949 2.516882 2.516882 5.3696881 0.694642 0.005342 2.910529 2.221229 2.215887 2.215887 5.8329741 0.732671 0.004701 2.683564 1.955594 1.950893 1.950893 6.3362320 0.766960 0.004138 2.484838 1.722015 1.717877 1.717877 6.8829095 0.796252 0.003646 2.309382 1.516776 1.513130 1.513130 7.4767540 0.819391 0.003216 2.152661 1.336487 1.333270 1.333270 8.1218335 0.835415 0.002841 2.010668 1.178094 1.175253 1.175253 8.8225697 0.843640 0.002511 1.880002 1.038874 1.036363 1.036363 ============================= 6.0 HF results # Total energies # With solvated electron(s) -456.10350509 # No solvated electrons -456.09832199 # VEBE (eV) 0.14104 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 17.517902 (Ang) 9.270071 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.038783 0.000341 18.436900 18.398458 18.398117 18.398117 0.5748333 0.043471 0.000340 18.714520 18.671389 18.671049 18.671049 0.6244289 0.048747 0.000361 18.883381 18.834995 18.834634 18.834634 0.6783034 0.054685 0.000412 18.929011 18.874738 18.874326 18.874326 0.7368261 0.061367 0.000502 18.839868 18.779003 18.778501 18.778501 0.8003980 0.068872 0.000634 18.608509 18.540271 18.539637 18.539637 0.8694547 0.077288 0.000814 18.232570 18.156096 18.155282 18.155282 0.9444696 0.086698 0.001041 17.715411 17.629754 17.628713 17.628713 1.0259566 0.097190 0.001314 17.066313 16.970437 16.969123 16.969123 1.1144741 0.108848 0.001623 16.300153 16.192928 16.191305 16.191305 1.2106288 0.121759 0.001958 15.436552 15.316751 15.314793 15.314793 1.3150795 0.136009 0.002302 14.498567 14.364860 14.362558 14.362558 1.4285420 0.151692 0.002639 13.511102 13.362049 13.359410 13.359410 1.5517938 0.168907 0.002949 12.499215 12.333257 12.330308 12.330308 1.6856795 0.187766 0.003213 11.486562 11.302009 11.298796 11.298796 1.8311167 0.208393 0.003415 10.494128 10.289150 10.285735 10.285735 1.9891018 0.230927 0.003547 9.539374 9.311994 9.308447 9.308447 2.1607176 0.255510 0.003604 8.635817 8.383911 8.380307 8.380307 2.3471402 0.282278 0.003591 7.793009 7.514322 7.510731 7.510731 2.5496469 0.311347 0.003514 7.016832 6.708999 6.705485 6.705485 2.7696254 0.342788 0.003386 6.309986 5.970584 5.967198 5.967198 3.0085833 0.376608 0.003219 5.672580 5.299192 5.295973 5.295973 3.2681580 0.412719 0.003027 5.102729 4.693037 4.690010 4.690010 3.5501283 0.450918 0.002821 4.597096 4.148998 4.146178 4.146178 3.8564264 0.490865 0.002610 4.151350 3.663095 3.660485 3.660485 4.1891513 0.532063 0.002402 3.760530 3.230870 3.228468 3.228468 4.5505832 0.573851 0.002202 3.419320 2.847672 2.845469 2.845469 4.9431986 0.615408 0.002013 3.122249 2.508854 2.506841 2.506841 5.3696881 0.655768 0.001838 2.863846 2.209916 2.208078 2.208078 5.8329741 0.693852 0.001676 2.638762 1.946586 1.944910 1.944910 6.3362320 0.728518 0.001528 2.441872 1.714882 1.713354 1.713354 6.8829095 0.758627 0.001392 2.268373 1.511138 1.509746 1.509746 7.4767540 0.783114 0.001268 2.113867 1.332022 1.330754 1.330754 8.1218335 0.801060 0.001154 1.974444 1.174538 1.173384 1.173384 8.8225697 0.811767 0.001048 1.846736 1.036016 1.034969 1.034969 ============================= 6.0 LDA results # Total energies # With solvated electron(s) -455.18303635 # No solvated electrons -455.16018882 # VEBE (eV) 0.62171 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 8.871941 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.085693 -0.014220 18.349877 18.249964 18.264184 18.264184 0.5748333 0.095080 -0.013413 18.625197 18.516704 18.530117 18.530117 0.6244289 0.105400 -0.012188 18.796586 18.678998 18.691186 18.691186 0.6783034 0.116692 -0.010513 18.850553 18.723348 18.733861 18.733861 0.7368261 0.128969 -0.008381 18.776193 18.638843 18.647224 18.647224 0.8003980 0.142220 -0.005811 18.566226 18.418195 18.424006 18.424006 0.8694547 0.156406 -0.002845 18.217877 18.058626 18.061471 18.061471 0.9444696 0.171453 0.000435 17.733491 17.562473 17.562038 17.562038 1.0259566 0.187263 0.003924 17.120780 16.937441 16.933517 16.933517 1.1144741 0.203721 0.007491 16.392629 16.196399 16.188908 16.188908 1.2106288 0.220706 0.010989 15.566434 15.356717 15.345728 15.345728 1.3150795 0.238115 0.014268 14.663040 14.439193 14.424925 14.424925 1.4285420 0.255868 0.017185 13.705373 13.466690 13.449505 13.449505 1.5517938 0.273934 0.019618 12.716964 12.462648 12.443030 12.443030 1.6856795 0.292340 0.021480 11.720514 11.449654 11.428174 11.428174 1.8311167 0.311171 0.022719 10.736676 10.448224 10.425505 10.425505 1.9891018 0.330578 0.023332 9.783165 9.475919 9.452587 9.452587 2.1607176 0.350755 0.023348 8.874225 8.546817 8.523470 8.523470 2.3471402 0.371934 0.022835 8.020466 7.671367 7.648532 7.648532 2.5496469 0.394356 0.021883 7.228992 6.856518 6.834636 6.834636 2.7696254 0.418253 0.020594 6.503758 6.106099 6.085505 6.085505 3.0085833 0.443824 0.019074 5.846057 5.421307 5.402233 5.402233 3.2681580 0.471204 0.017421 5.255046 4.801263 4.783842 4.783842 3.5501283 0.500442 0.015722 4.728271 4.243551 4.227829 4.227829 3.8564264 0.531467 0.014047 4.262116 3.744696 3.730649 3.730649 4.1891513 0.564052 0.012449 3.852172 3.300569 3.288120 3.288120 4.5505832 0.597778 0.010964 3.493514 2.906700 2.895736 2.895736 4.9431986 0.632001 0.009613 3.180902 2.558515 2.548901 2.548901 5.3696881 0.665837 0.008406 2.908929 2.251498 2.243092 2.243092 5.8329741 0.698173 0.007340 2.672143 1.981310 1.973970 1.973970 6.3362320 0.727718 0.006407 2.465172 1.743861 1.737453 1.737453 6.8829095 0.753096 0.005595 2.282859 1.535358 1.529763 1.529763 7.4767540 0.772965 0.004890 2.120410 1.352334 1.347444 1.347444 8.1218335 0.786154 0.004277 1.973534 1.191658 1.187380 1.187380 8.8225697 0.791790 0.003744 1.838577 1.050531 1.046787 1.046787 ============================= 6.0 B3LYP results # Total energies # With solvated electron(s) -458.55189052 # No solvated electrons -458.53366120 # VEBE (eV) 0.49605 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 17.324061 (Ang) 9.167495 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.079868 -0.011968 18.377476 18.285640 18.297608 18.297608 0.5748333 0.087812 -0.011034 18.650038 18.551192 18.562226 18.562226 0.6244289 0.096458 -0.009741 18.816976 18.710777 18.720518 18.720518 0.6783034 0.105847 -0.008071 18.864613 18.750695 18.758766 18.758766 0.7368261 0.116005 -0.006032 18.781998 18.659961 18.665993 18.665993 0.8003980 0.126957 -0.003647 18.561978 18.431374 18.435021 18.435021 0.8694547 0.138705 -0.000968 18.202080 18.062407 18.063375 18.063375 0.9444696 0.151243 0.001933 17.705114 17.555804 17.553871 17.553871 1.0259566 0.164553 0.004960 17.079384 16.919791 16.914831 16.914831 1.1144741 0.178608 0.007999 16.338428 16.167819 16.159820 16.159820 1.2106288 0.193384 0.010929 15.500299 15.317844 15.306915 15.306915 1.3150795 0.208865 0.013626 14.586431 14.391192 14.377566 14.377566 1.4285420 0.225058 0.015978 13.620226 13.411146 13.395168 13.395168 1.5517938 0.241997 0.017893 12.625527 12.401423 12.383530 12.383530 1.6856795 0.259754 0.019305 11.625180 11.384731 11.365426 11.365426 1.8311167 0.278440 0.020181 10.639817 10.381558 10.361377 10.361377 1.9891018 0.298207 0.020529 9.686986 9.409308 9.388779 9.388779 2.1607176 0.319231 0.020383 8.780660 8.481813 8.461430 8.461430 2.3471402 0.341709 0.019806 7.931113 7.609210 7.589404 7.589404 2.5496469 0.365838 0.018878 7.145086 6.798127 6.779249 6.779249 2.7696254 0.391797 0.017689 6.426185 6.052077 6.034388 6.034388 3.0085833 0.419729 0.016327 5.775380 5.371978 5.355651 5.355651 3.2681580 0.449716 0.014874 5.191562 4.756720 4.741846 4.741846 3.5501283 0.481756 0.013401 4.672060 4.203705 4.190304 4.190304 3.8564264 0.515736 0.011963 4.213101 3.709328 3.697366 3.697366 4.1891513 0.551398 0.010601 3.810171 3.269374 3.258773 3.258773 4.5505832 0.588308 0.009344 3.458286 2.879323 2.869979 2.869979 4.9431986 0.625821 0.008205 3.152193 2.534578 2.526373 2.526373 5.3696881 0.663069 0.007190 2.886504 2.230625 2.223435 2.223435 5.8329741 0.698964 0.006296 2.655809 1.963140 1.956845 1.956845 6.3362320 0.732245 0.005515 2.454788 1.728058 1.722543 1.722543 6.8829095 0.761549 0.004835 2.278330 1.521616 1.516781 1.516781 7.4767540 0.785525 0.004245 2.121658 1.340378 1.336134 1.336134 8.1218335 0.802956 0.003731 1.980471 1.181247 1.177515 1.177515 8.8225697 0.812880 0.003283 1.851053 1.041456 1.038172 1.038172 ============================= 6.0 BHLYP results # Total energies # With solvated electron(s) -458.27864543 # No solvated electrons -458.26818892 # VEBE (eV) 0.28454 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.288110 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.058286 -0.007151 18.403427 18.337990 18.345141 18.345141 0.5748333 0.064171 -0.006516 18.675689 18.605002 18.611518 18.611518 0.6244289 0.070644 -0.005651 18.840850 18.764555 18.770206 18.770206 0.6783034 0.077764 -0.004548 18.884976 18.802664 18.807212 18.807212 0.7368261 0.085595 -0.003211 18.796962 18.708156 18.711367 18.711367 0.8003980 0.094202 -0.001653 18.569625 18.473770 18.475423 18.475423 0.8694547 0.103647 0.000092 18.200630 18.097075 18.096983 18.096983 0.9444696 0.113987 0.001976 17.693099 17.581088 17.579112 17.579112 1.0259566 0.125285 0.003944 17.055813 16.934472 16.930528 16.930528 1.1144741 0.137592 0.005920 16.302917 16.171245 16.165325 16.165325 1.2106288 0.150968 0.007827 15.453149 15.310008 15.302181 15.302181 1.3150795 0.165476 0.009589 14.528631 14.372744 14.363155 14.363155 1.4285420 0.181188 0.011129 13.553385 13.383326 13.372197 13.372197 1.5517938 0.198198 0.012388 12.551749 12.365939 12.353551 12.353551 1.6856795 0.216616 0.013321 11.546882 11.343587 11.330266 11.330266 1.8311167 0.236582 0.013905 10.559542 10.336865 10.322960 10.322960 1.9891018 0.258254 0.014140 9.607217 9.363103 9.348963 9.348963 2.1607176 0.281810 0.014048 8.703674 8.435912 8.421864 8.421864 2.3471402 0.307428 0.013668 7.858870 7.565110 7.551442 7.551442 2.5496469 0.335273 0.013051 7.079173 6.756952 6.743900 6.743900 2.7696254 0.365474 0.012256 6.367794 6.014576 6.002320 6.002320 3.0085833 0.398102 0.011342 5.725321 5.338561 5.327218 5.327218 3.2681580 0.433142 0.010363 5.150288 4.727508 4.717145 4.717145 3.5501283 0.470466 0.009366 4.639700 4.178600 4.169234 4.169234 3.8564264 0.509805 0.008389 4.189492 3.688076 3.679687 3.679687 4.1891513 0.550731 0.007461 3.794891 3.251622 3.244160 3.244160 4.5505832 0.592630 0.006601 3.450694 2.864666 2.858064 2.858064 4.9431986 0.634698 0.005820 3.151473 2.522595 2.516775 2.516775 5.3696881 0.675944 0.005121 2.891729 2.220907 2.215786 2.215786 5.8329741 0.715214 0.004504 2.666014 1.955303 1.950800 1.950800 6.3362320 0.751245 0.003962 2.469041 1.721758 1.717796 1.717796 6.8829095 0.782737 0.003490 2.295801 1.516554 1.513064 1.513064 7.4767540 0.808448 0.003078 2.141670 1.336300 1.333222 1.333222 8.1218335 0.827291 0.002719 2.002516 1.177943 1.175224 1.175224 8.8225697 0.838433 0.002404 1.874788 1.038759 1.036356 1.036356 ============================= 6.2 HF results # Total energies # With solvated electron(s) -456.10324433 # No solvated electrons -456.09838454 # VEBE (eV) 0.13224 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 18.004137 (Ang) 9.527375 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.036520 0.000347 18.434641 18.398468 18.398121 18.398121 0.5748333 0.040949 0.000342 18.712003 18.671396 18.671054 18.671054 0.6244289 0.045936 0.000356 18.880577 18.834997 18.834641 18.834641 0.6783034 0.051553 0.000399 18.925888 18.874734 18.874335 18.874335 0.7368261 0.057874 0.000475 18.836389 18.778990 18.778515 18.778515 0.8003980 0.064979 0.000594 18.604633 18.540248 18.539654 18.539654 0.8694547 0.072949 0.000756 18.228253 18.156060 18.155304 18.155304 0.9444696 0.081867 0.000962 17.710606 17.629701 17.628739 17.628739 1.0259566 0.091818 0.001211 17.060970 16.970363 16.969152 16.969152 1.1144741 0.102885 0.001496 16.294220 16.192831 16.191335 16.191335 1.2106288 0.115153 0.001804 15.429974 15.316625 15.314821 15.314821 1.3150795 0.128709 0.002124 14.491289 14.364704 14.362580 14.362580 1.4285420 0.143646 0.002436 13.503069 13.361859 13.359423 13.359423 1.5517938 0.160064 0.002725 12.490372 12.333033 12.330308 12.330308 1.6856795 0.178079 0.002971 11.476858 11.301750 11.298779 11.298779 1.8311167 0.197817 0.003161 10.483516 10.288860 10.285699 10.285699 1.9891018 0.219421 0.003286 9.527812 9.311677 9.308391 9.308391 2.1607176 0.243040 0.003343 8.623272 8.383575 8.380232 8.380232 2.3471402 0.268820 0.003333 7.779460 7.513974 7.510641 7.510641 2.5496469 0.296892 0.003265 7.002275 6.708648 6.705383 6.705383 2.7696254 0.327350 0.003148 6.294438 5.970237 5.967089 5.967089 3.0085833 0.360228 0.002996 5.656089 5.298856 5.295860 5.295860 3.2681580 0.395480 0.002819 5.085378 4.692717 4.689898 4.689898 3.5501283 0.432948 0.002629 4.579014 4.148695 4.146066 4.146066 3.8564264 0.472346 0.002435 4.132722 3.662810 3.660375 3.660375 4.1891513 0.513238 0.002242 3.741598 3.230602 3.228360 3.228360 4.5505832 0.555025 0.002057 3.400388 2.847420 2.845363 2.845363 4.9431986 0.596940 0.001882 3.103676 2.508618 2.506736 2.506736 5.3696881 0.638061 0.001719 2.846038 2.209696 2.207977 2.207977 5.8329741 0.677333 0.001568 2.622149 1.946384 1.944816 1.944816 6.3362320 0.713612 0.001430 2.426881 1.714699 1.713270 1.713270 6.8829095 0.745720 0.001303 2.255394 1.510978 1.509674 1.509674 7.4767540 0.772520 0.001187 2.103219 1.331886 1.330699 1.330699 8.1218335 0.792994 0.001080 1.966341 1.174428 1.173348 1.173348 8.8225697 0.806317 0.000981 1.841269 1.035933 1.034952 1.034952 ============================= 6.2 LDA results # Total energies # With solvated electron(s) -455.18258678 # No solvated electrons -455.16024992 # VEBE (eV) 0.60782 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.106729 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.085875 -0.014420 18.350077 18.249782 18.264202 18.264202 0.5748333 0.095247 -0.013595 18.625385 18.516543 18.530138 18.530138 0.6244289 0.105540 -0.012346 18.796749 18.678863 18.691209 18.691209 0.6783034 0.116785 -0.010645 18.850673 18.723243 18.733888 18.733888 0.7368261 0.128993 -0.008485 18.776249 18.638771 18.647256 18.647256 0.8003980 0.142148 -0.005883 18.566190 18.418159 18.424042 18.424042 0.8694547 0.156201 -0.002890 18.217714 18.058623 18.061513 18.061513 0.9444696 0.171073 0.000418 17.733158 17.562503 17.562085 17.562085 1.0259566 0.186659 0.003931 17.120227 16.937499 16.933568 16.933568 1.1144741 0.202835 0.007516 16.391795 16.196476 16.188960 16.188960 1.2106288 0.219473 0.011026 15.565251 15.356804 15.345778 15.345778 1.3150795 0.236459 0.014309 14.661428 14.439278 14.424969 14.424969 1.4285420 0.253708 0.017222 13.703246 13.466760 13.449538 13.449538 1.5517938 0.271180 0.019646 12.714226 12.462692 12.443046 12.443046 1.6856795 0.288892 0.021492 11.717060 11.449660 11.428168 11.428168 1.8311167 0.306922 0.022712 10.732394 10.448184 10.425472 10.425472 1.9891018 0.325409 0.023299 9.777936 9.475826 9.452527 9.452527 2.1607176 0.344542 0.023290 8.867924 8.546672 8.523382 8.523382 2.3471402 0.364541 0.022751 8.012961 7.671171 7.648420 7.648420 2.5496469 0.385647 0.021776 7.220150 6.856280 6.834504 6.834504 2.7696254 0.408093 0.020466 6.493452 6.105825 6.085360 6.085360 3.0085833 0.432090 0.018928 5.834171 5.421008 5.402080 5.402080 3.2681580 0.457807 0.017262 5.241494 4.800949 4.783687 4.783687 3.5501283 0.485340 0.015553 4.713016 4.243229 4.227676 4.227676 3.8564264 0.514691 0.013873 4.245190 3.744372 3.730499 3.730499 4.1891513 0.545725 0.012274 3.833700 3.300249 3.287975 3.287975 4.5505832 0.578135 0.010792 3.473731 2.906389 2.895597 2.895597 4.9431986 0.611397 0.009448 3.160165 2.558216 2.548768 2.548768 5.3696881 0.644744 0.008249 2.887712 2.251217 2.242967 2.242967 5.8329741 0.677160 0.007194 2.651017 1.981051 1.973858 1.973858 6.3362320 0.707413 0.006273 2.444770 1.743631 1.737357 1.737357 6.8829095 0.734134 0.005474 2.263821 1.535161 1.529687 1.529687 7.4767540 0.755932 0.004782 2.103323 1.352173 1.347391 1.347391 8.1218335 0.771529 0.004182 1.958881 1.191534 1.187352 1.187352 8.8225697 0.779900 0.003661 1.826685 1.050446 1.046785 1.046785 ============================= 6.2 B3LYP results # Total energies # With solvated electron(s) -458.55153108 # No solvated electrons -458.53372049 # VEBE (eV) 0.48465 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 17.793433 (Ang) 9.415876 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.079222 -0.012014 18.376844 18.285608 18.297622 18.297622 0.5748333 0.087087 -0.011075 18.649328 18.551166 18.562241 18.562241 0.6244289 0.095638 -0.009777 18.816173 18.710758 18.720535 18.720535 0.6783034 0.104913 -0.008105 18.863700 18.750682 18.758787 18.758787 0.7368261 0.114938 -0.006063 18.780955 18.659954 18.666017 18.666017 0.8003980 0.125727 -0.003679 18.560778 18.431372 18.435051 18.435051 0.8694547 0.137284 -0.001002 18.200693 18.062407 18.063409 18.063409 0.9444696 0.149595 0.001893 17.703505 17.555803 17.553910 17.553910 1.0259566 0.162635 0.004911 17.077509 16.919785 16.914874 16.914874 1.1144741 0.176373 0.007938 16.336237 16.167802 16.159864 16.159864 1.2106288 0.190778 0.010852 15.497736 15.317810 15.306958 15.306958 1.3150795 0.205831 0.013533 14.583433 14.391135 14.377602 14.377602 1.4285420 0.221526 0.015866 13.616719 13.411059 13.395193 13.395193 1.5517938 0.237894 0.017761 12.621434 12.401301 12.383540 12.383540 1.6856795 0.254998 0.019152 11.620415 11.384569 11.365417 11.365417 1.8311167 0.272943 0.020012 10.634287 10.381356 10.361344 10.361344 1.9891018 0.291870 0.020345 9.680592 9.409067 9.388722 9.388722 2.1607176 0.311951 0.020187 8.773300 8.481535 8.461349 8.461349 2.3471402 0.333375 0.019601 7.922677 7.608903 7.589302 7.589302 2.5496469 0.356338 0.018668 7.135469 6.797799 6.779131 6.779131 2.7696254 0.381021 0.017477 6.415281 6.051737 6.034260 6.034260 3.0085833 0.407583 0.016116 5.763101 5.371635 5.355518 5.355518 3.2681580 0.436132 0.014667 5.177844 4.756380 4.741713 4.741713 3.5501283 0.466711 0.013200 4.656884 4.203373 4.190173 4.190173 3.8564264 0.499271 0.011770 4.196508 3.709007 3.697237 3.697237 4.1891513 0.533633 0.010419 3.792280 3.269066 3.258647 3.258647 4.5505832 0.569459 0.009172 3.439316 2.879029 2.869857 2.869857 4.9431986 0.606210 0.008045 3.132464 2.534299 2.526255 2.526255 5.3696881 0.643117 0.007042 2.866441 2.230365 2.223323 2.223323 5.8329741 0.679181 0.006159 2.635922 1.962901 1.956741 1.956741 6.3362320 0.713191 0.005390 2.435644 1.727843 1.722453 1.722453 6.8829095 0.743795 0.004722 2.260503 1.521430 1.516707 1.516707 7.4767540 0.769601 0.004144 2.105682 1.340224 1.336080 1.336080 8.1218335 0.789299 0.003641 1.966784 1.181126 1.177484 1.177484 8.8225697 0.801794 0.003203 1.839959 1.041368 1.038165 1.038165 ============================= 6.2 BHLYP results # Total energies # With solvated electron(s) -458.27819957 # No solvated electrons -458.26825091 # VEBE (eV) 0.27072 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.546510 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.056198 -0.006972 18.401347 18.338177 18.345149 18.345149 0.5748333 0.061877 -0.006355 18.673404 18.605172 18.611527 18.611527 0.6244289 0.068120 -0.005516 18.838337 18.764701 18.770217 18.770217 0.6783034 0.074987 -0.004445 18.882213 18.802781 18.807226 18.807226 0.7368261 0.082537 -0.003146 18.793921 18.708238 18.711384 18.711384 0.8003980 0.090830 -0.001635 18.566274 18.473809 18.475444 18.475444 0.8694547 0.099926 0.000056 18.196936 18.097066 18.097010 18.097010 0.9444696 0.109882 0.001886 17.689024 17.581028 17.579142 17.579142 1.0259566 0.120750 0.003793 17.051312 16.934355 16.930562 16.930562 1.1144741 0.132585 0.005708 16.297945 16.171068 16.165360 16.165360 1.2106288 0.145439 0.007556 15.447654 15.309771 15.302215 15.302215 1.3150795 0.159374 0.009262 14.522558 14.372446 14.363184 14.363184 1.4285420 0.174460 0.010754 13.546677 13.382971 13.372217 13.372217 1.5517938 0.190786 0.011972 12.544344 12.365530 12.353558 12.353558 1.6856795 0.208463 0.012873 11.538719 11.343129 11.330256 11.330256 1.8311167 0.227628 0.013436 10.550559 10.336367 10.322931 10.322931 1.9891018 0.248440 0.013661 9.597354 9.362575 9.348914 9.348914 2.1607176 0.271078 0.013570 8.692874 8.435366 8.421796 8.421796 2.3471402 0.295725 0.013199 7.847083 7.564557 7.551358 7.551358 2.5496469 0.322558 0.012600 7.066362 6.756405 6.743804 6.743804 2.7696254 0.351722 0.011829 6.353939 6.014046 6.002217 6.002217 3.0085833 0.383314 0.010942 5.710427 5.338055 5.327113 5.327113 3.2681580 0.417355 0.009993 5.134395 4.727033 4.717041 4.717041 3.5501283 0.453763 0.009026 4.622895 4.178158 4.169132 4.169132 3.8564264 0.492330 0.008080 4.171918 3.687668 3.679587 3.679587 4.1891513 0.532694 0.007182 3.776757 3.251245 3.244063 3.244063 4.5505832 0.574315 0.006350 3.432283 2.864318 2.857968 2.857968 4.9431986 0.616460 0.005594 3.133140 2.522275 2.516681 2.516681 5.3696881 0.658199 0.004919 2.873893 2.220614 2.215694 2.215694 5.8329741 0.698423 0.004324 2.649137 1.955038 1.950714 1.950714 6.3362320 0.735882 0.003802 2.453601 1.721522 1.717720 1.717720 6.8829095 0.769250 0.003348 2.282251 1.516348 1.513000 1.513000 7.4767540 0.797222 0.002952 2.130397 1.336127 1.333175 1.333175 8.1218335 0.818608 0.002607 1.993804 1.177803 1.175196 1.175196 8.8225697 0.832440 0.002305 1.868788 1.038653 1.036348 1.036348 ============================= 6.4 HF results # Total energies # With solvated electron(s) -456.10302005 # No solvated electrons -456.09844015 # VEBE (eV) 0.12463 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 18.515546 (Ang) 9.798001 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.034509 0.000349 18.432634 18.398474 18.398125 18.398125 0.5748333 0.038706 0.000341 18.709765 18.671400 18.671059 18.671059 0.6244289 0.043435 0.000351 18.878082 18.834998 18.834647 18.834647 0.6783034 0.048762 0.000385 18.923106 18.874729 18.874344 18.874344 0.7368261 0.054760 0.000453 18.833286 18.778979 18.778526 18.778526 0.8003980 0.061505 0.000559 18.601173 18.540227 18.539668 18.539668 0.8694547 0.069076 0.000705 18.224398 18.156027 18.155322 18.155322 0.9444696 0.077552 0.000894 17.706312 17.629654 17.628760 17.628760 1.0259566 0.087016 0.001122 17.056192 16.970298 16.969176 16.969176 1.1144741 0.097551 0.001384 16.288911 16.192744 16.191360 16.191360 1.2106288 0.109241 0.001671 15.424085 15.316515 15.314844 15.314844 1.3150795 0.122171 0.001968 14.484770 14.364567 14.362599 14.362599 1.4285420 0.136434 0.002260 13.495868 13.361694 13.359434 13.359434 1.5517938 0.152133 0.002529 12.482442 12.332838 12.330309 12.330309 1.6856795 0.169382 0.002760 11.468149 11.301527 11.298767 11.298767 1.8311167 0.188312 0.002939 10.473983 10.288610 10.285671 10.285671 1.9891018 0.209067 0.003058 9.517415 9.311406 9.308347 9.308347 2.1607176 0.231801 0.003113 8.611975 8.383287 8.380174 8.380174 2.3471402 0.256668 0.003107 7.767238 7.513677 7.510570 7.510570 2.5496469 0.283812 0.003045 6.989115 6.708348 6.705303 6.705303 2.7696254 0.313343 0.002939 6.280345 5.969941 5.967002 5.967002 3.0085833 0.345321 0.002799 5.641092 5.298570 5.295771 5.295771 3.2681580 0.379732 0.002636 5.069540 4.692444 4.689808 4.689808 3.5501283 0.416460 0.002460 4.562437 4.148437 4.145977 4.145977 3.8564264 0.455267 0.002280 4.115554 3.662567 3.660287 3.660287 4.1891513 0.495772 0.002101 3.724044 3.230373 3.228271 3.228271 4.5505832 0.537433 0.001929 3.382707 2.847203 2.845274 2.845274 4.9431986 0.579540 0.001766 3.086187 2.508413 2.506647 2.506647 5.3696881 0.621215 0.001613 2.829105 2.209503 2.207889 2.207889 5.8329741 0.661436 0.001473 2.606168 1.946205 1.944732 1.944732 6.3362320 0.699064 0.001343 2.412257 1.714536 1.713193 1.713193 6.8829095 0.732901 0.001225 2.242510 1.510834 1.509609 1.509609 7.4767540 0.761758 0.001116 2.092406 1.331764 1.330648 1.330648 8.1218335 0.784530 0.001016 1.957843 1.174329 1.173313 1.173313 8.8225697 0.800285 0.000923 1.835220 1.035858 1.034936 1.034936 ============================= 6.4 LDA results # Total energies # With solvated electron(s) -455.18222406 # No solvated electrons -455.16030460 # VEBE (eV) 0.59646 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.350716 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.086265 -0.014635 18.350483 18.249583 18.264218 18.264218 0.5748333 0.095646 -0.013790 18.625801 18.516365 18.530155 18.530155 0.6244289 0.105936 -0.012516 18.797164 18.678712 18.691228 18.691228 0.6783034 0.117164 -0.010787 18.851074 18.723123 18.733910 18.733910 0.7368261 0.129338 -0.008595 18.776619 18.638686 18.647281 18.647281 0.8003980 0.142433 -0.005961 18.566504 18.418110 18.424071 18.424071 0.8694547 0.156396 -0.002933 18.217942 18.058613 18.061546 18.061546 0.9444696 0.171141 0.000406 17.733263 17.562528 17.562122 17.562122 1.0259566 0.186555 0.003948 17.120163 16.937556 16.933608 16.933608 1.1144741 0.202506 0.007556 16.391509 16.196559 16.189003 16.189003 1.2106288 0.218861 0.011084 15.564680 15.356903 15.345819 15.345819 1.3150795 0.235496 0.014379 14.660501 14.439384 14.425005 14.425005 1.4285420 0.252317 0.017295 13.701883 13.466861 13.449566 13.449566 1.5517938 0.269277 0.019716 12.712337 12.462776 12.443060 12.443060 1.6856795 0.286383 0.021551 11.714548 11.449716 11.428165 11.428165 1.8311167 0.303704 0.022753 10.729154 10.448203 10.425450 10.425450 1.9891018 0.321369 0.023320 9.773851 9.475802 9.452482 9.452482 2.1607176 0.339556 0.023287 8.862871 8.546602 8.523315 8.523315 2.3471402 0.358475 0.022725 8.006807 7.671057 7.648332 7.648332 2.5496469 0.378358 0.021724 7.212758 6.856124 6.834400 6.834400 2.7696254 0.399436 0.020392 6.484679 6.105636 6.085244 6.085244 3.0085833 0.421926 0.018835 5.823883 5.420792 5.401957 5.401957 3.2681580 0.446015 0.017152 5.229576 4.800713 4.783561 4.783561 3.5501283 0.471840 0.015431 4.699389 4.242981 4.227550 4.227550 3.8564264 0.499461 0.013743 4.229837 3.744118 3.730376 3.730376 4.1891513 0.528829 0.012139 3.816683 3.299993 3.287854 3.287854 4.5505832 0.559740 0.010657 3.455218 2.906135 2.895478 2.895478 4.9431986 0.591790 0.009315 3.140443 2.557968 2.548653 2.548653 5.3696881 0.624331 0.008121 2.867189 2.250979 2.242858 2.242858 5.8329741 0.656456 0.007073 2.630213 1.980830 1.973757 1.973757 6.3362320 0.687014 0.006161 2.424283 1.743430 1.737270 1.737270 6.8829095 0.714667 0.005372 2.244283 1.534987 1.529616 1.529616 7.4767540 0.738001 0.004690 2.085341 1.352030 1.347340 1.347340 8.1218335 0.755659 0.004101 1.942983 1.191424 1.187324 1.187324 8.8225697 0.766487 0.003589 1.813268 1.050370 1.046781 1.046781 ============================= 6.4 B3LYP results # Total energies # With solvated electron(s) -458.55123680 # No solvated electrons -458.53377339 # VEBE (eV) 0.47520 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 18.277812 (Ang) 9.672198 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.078750 -0.012066 18.376383 18.285567 18.297633 18.297633 0.5748333 0.086550 -0.011122 18.648804 18.551132 18.562254 18.562254 0.6244289 0.095024 -0.009818 18.815574 18.710732 18.720550 18.720550 0.6783034 0.104207 -0.008140 18.863011 18.750664 18.758804 18.758804 0.7368261 0.114120 -0.006095 18.780158 18.659943 18.666038 18.666038 0.8003980 0.124776 -0.003708 18.559851 18.431367 18.435075 18.435075 0.8694547 0.136172 -0.001031 18.199609 18.062406 18.063437 18.063437 0.9444696 0.148290 0.001862 17.702232 17.555804 17.553942 17.553942 1.0259566 0.161103 0.004875 17.076011 16.919783 16.914908 16.914908 1.1144741 0.174570 0.007893 16.334470 16.167793 16.159900 16.159900 1.2106288 0.188659 0.010798 15.495651 15.317790 15.306992 15.306992 1.3150795 0.203340 0.013465 14.580972 14.391097 14.377632 14.377632 1.4285420 0.218605 0.015783 13.613820 13.410998 13.395215 13.395215 1.5517938 0.234477 0.017661 12.618027 12.401211 12.383550 12.383550 1.6856795 0.251011 0.019037 11.616422 11.384448 11.365411 11.365411 1.8311167 0.268305 0.019882 10.629625 10.381202 10.361320 10.361320 1.9891018 0.286491 0.020201 9.675169 9.408880 9.388678 9.388678 2.1607176 0.305731 0.020032 8.767016 8.481318 8.461286 8.461286 2.3471402 0.326207 0.019438 7.915429 7.608660 7.589222 7.589222 2.5496469 0.348107 0.018499 7.127144 6.797536 6.779037 6.779037 2.7696254 0.371614 0.017305 6.405771 6.051461 6.034157 6.034157 3.0085833 0.396890 0.015944 5.752300 5.371354 5.355410 5.355410 3.2681580 0.424065 0.014497 5.165667 4.756099 4.741603 4.741603 3.5501283 0.453213 0.013033 4.643277 4.203097 4.190064 4.190064 3.8564264 0.484338 0.011609 4.181467 3.708738 3.697129 3.697129 4.1891513 0.517333 0.010264 3.775874 3.268805 3.258541 3.258541 4.5505832 0.551948 0.009026 3.421699 2.878777 2.869752 2.869752 4.9431986 0.587743 0.007907 3.113894 2.534058 2.526151 2.526151 5.3696881 0.624056 0.006914 2.847279 2.230136 2.223223 2.223223 5.8329741 0.659977 0.006041 2.616624 1.962689 1.956647 1.956647 6.3362320 0.694368 0.005282 2.416737 1.727651 1.722369 1.722369 6.8829095 0.725907 0.004624 2.242544 1.521262 1.516637 1.516637 7.4767540 0.753183 0.004055 2.089211 1.340083 1.336028 1.336028 8.1218335 0.774822 0.003562 1.952274 1.181014 1.177453 1.177453 8.8225697 0.789613 0.003133 1.827768 1.041288 1.038155 1.038155 ============================= 6.4 BHLYP results # Total energies # With solvated electron(s) -458.27781514 # No solvated electrons -458.26830607 # VEBE (eV) 0.25875 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.816862 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.054319 -0.006807 18.399476 18.338350 18.345157 18.345157 0.5748333 0.059811 -0.006205 18.671346 18.605330 18.611535 18.611535 0.6244289 0.065847 -0.005388 18.836073 18.764838 18.770226 18.770226 0.6783034 0.072483 -0.004348 18.879721 18.802890 18.807238 18.807238 0.7368261 0.079776 -0.003085 18.791175 18.708314 18.711399 18.711399 0.8003980 0.087787 -0.001616 18.563249 18.473846 18.475462 18.475462 0.8694547 0.096567 0.000029 18.193598 18.097060 18.097031 18.097031 0.9444696 0.106173 0.001806 17.685340 17.580973 17.579167 17.579167 1.0259566 0.116655 0.003659 17.047244 16.934248 16.930589 16.930589 1.1144741 0.128062 0.005518 16.293451 16.170907 16.165389 16.165389 1.2106288 0.140446 0.007313 15.442688 15.309555 15.302242 15.302242 1.3150795 0.153863 0.008968 14.517071 14.372176 14.363208 14.363208 1.4285420 0.168383 0.010414 13.540617 13.382648 13.372234 13.372234 1.5517938 0.184092 0.011595 12.537657 12.365160 12.353565 12.353565 1.6856795 0.201098 0.012467 11.531348 11.342717 11.330250 11.330250 1.8311167 0.219537 0.013012 10.542446 10.335921 10.322909 10.322909 1.9891018 0.239566 0.013228 9.588442 9.362104 9.348876 9.348876 2.1607176 0.261364 0.013137 8.683107 8.434880 8.421743 8.421743 2.3471402 0.285119 0.012776 7.836411 7.564067 7.551291 7.551291 2.5496469 0.311013 0.012193 7.054741 6.755921 6.743728 6.743728 2.7696254 0.339205 0.011442 6.341340 6.013577 6.002134 6.002134 3.0085833 0.369812 0.010580 5.696840 5.337608 5.327028 5.327028 3.2681580 0.402883 0.009658 5.119839 4.726613 4.716956 4.716956 3.5501283 0.438379 0.008719 4.607428 4.177768 4.169048 4.169048 3.8564264 0.476142 0.007801 4.155647 3.687306 3.679505 3.679505 4.1891513 0.515870 0.006930 3.759851 3.250910 3.243981 3.243981 4.5505832 0.557092 0.006122 3.414978 2.864009 2.857886 2.857886 4.9431986 0.599145 0.005390 3.115744 2.521989 2.516599 2.516599 5.3696881 0.641163 0.004737 2.856776 2.220350 2.215613 2.215613 5.8329741 0.682085 0.004161 2.632722 1.954797 1.950636 1.950636 6.3362320 0.720688 0.003657 2.438337 1.721306 1.717649 1.717649 6.8829095 0.755640 0.003218 2.268580 1.516159 1.512941 1.512941 7.4767540 0.785587 0.002838 2.118716 1.335967 1.333129 1.333129 8.1218335 0.809258 0.002506 1.984426 1.177674 1.175168 1.175168 8.8225697 0.825569 0.002215 1.861907 1.038554 1.036339 1.036339 ============================= 6.6 HF results # Total energies # With solvated electron(s) -456.10283123 # No solvated electrons -456.09849003 # VEBE (eV) 0.11813 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 19.056195 (Ang) 10.084100 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.032666 0.000351 18.430795 18.398480 18.398129 18.398129 0.5748333 0.036649 0.000340 18.707712 18.671403 18.671063 18.671063 0.6244289 0.041137 0.000345 18.875790 18.834998 18.834653 18.834653 0.6783034 0.046195 0.000374 18.920546 18.874725 18.874351 18.874351 0.7368261 0.051893 0.000434 18.830428 18.778969 18.778535 18.778535 0.8003980 0.058303 0.000529 18.597983 18.540209 18.539680 18.539680 0.8694547 0.065501 0.000662 18.220837 18.155998 18.155336 18.155336 0.9444696 0.073566 0.000836 17.702342 17.629612 17.628776 17.628776 1.0259566 0.082576 0.001047 17.051770 16.970241 16.969194 16.969194 1.1144741 0.092613 0.001290 16.283992 16.192669 16.191379 16.191379 1.2106288 0.103760 0.001556 15.418622 15.316418 15.314862 15.314862 1.3150795 0.116101 0.001834 14.478715 14.364448 14.362614 14.362614 1.4285420 0.129730 0.002106 13.489174 13.361550 13.359444 13.359444 1.5517938 0.144749 0.002360 12.475059 12.332670 12.330310 12.330310 1.6856795 0.161272 0.002578 11.460030 11.301336 11.298758 11.298758 1.8311167 0.179430 0.002747 10.465081 10.288398 10.285651 10.285651 1.9891018 0.199369 0.002860 9.507684 9.311176 9.308316 9.308316 2.1607176 0.221246 0.002914 8.601376 8.383044 8.380131 8.380131 2.3471402 0.245221 0.002909 7.755738 7.513426 7.510517 7.510517 2.5496469 0.271446 0.002854 6.976688 6.708096 6.705242 6.705242 2.7696254 0.300047 0.002756 6.266984 5.969693 5.966937 5.966937 3.0085833 0.331104 0.002626 5.626807 5.298330 5.295704 5.295704 3.2681580 0.364630 0.002475 5.054370 4.692215 4.689740 4.689740 3.5501283 0.400546 0.002312 4.546455 4.148221 4.145909 4.145909 3.8564264 0.438658 0.002144 4.098877 3.662363 3.660219 3.660219 4.1891513 0.478636 0.001978 3.706838 3.230180 3.228202 3.228202 4.5505832 0.519992 0.001817 3.365195 2.847019 2.845203 2.845203 4.9431986 0.562070 0.001664 3.068645 2.508238 2.506575 2.506575 5.3696881 0.604044 0.001521 2.811860 2.209337 2.207816 2.207816 5.8329741 0.644928 0.001389 2.589589 1.946049 1.944660 1.944660 6.3362320 0.683604 0.001267 2.396730 1.714393 1.713126 1.713126 6.8829095 0.718866 0.001156 2.228416 1.510706 1.509550 1.509550 7.4767540 0.749490 0.001053 2.080091 1.331655 1.330601 1.330601 8.1218335 0.774307 0.000959 1.947588 1.174240 1.173281 1.173281 8.8225697 0.792295 0.000872 1.827215 1.035791 1.034920 1.034920 ============================= 6.6 LDA results # Total energies # With solvated electron(s) -455.18191883 # No solvated electrons -455.16035392 # VEBE (eV) 0.58681 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.608972 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.086985 -0.014898 18.351216 18.249333 18.264231 18.264231 0.5748333 0.096407 -0.014029 18.626576 18.516140 18.530169 18.530169 0.6244289 0.106731 -0.012727 18.797975 18.678517 18.691244 18.691244 0.6783034 0.117984 -0.010963 18.851912 18.722965 18.733928 18.733928 0.7368261 0.130165 -0.008733 18.777467 18.638569 18.647302 18.647302 0.8003980 0.143248 -0.006056 18.567343 18.418039 18.424095 18.424095 0.8694547 0.157172 -0.002985 18.218745 18.058588 18.061573 18.061573 0.9444696 0.171843 0.000398 17.733995 17.562550 17.562152 17.562152 1.0259566 0.187141 0.003980 17.120782 16.937621 16.933641 16.933641 1.1144741 0.202928 0.007626 16.391964 16.196662 16.189036 16.189036 1.2106288 0.219059 0.011184 15.564911 15.357036 15.345852 15.345852 1.3150795 0.235403 0.014501 14.660438 14.439536 14.425035 14.425035 1.4285420 0.251858 0.017432 13.701447 13.467021 13.449589 13.449589 1.5517938 0.268364 0.019856 12.711439 12.462931 12.443075 12.443075 1.6856795 0.284923 0.021688 11.713090 11.449855 11.428167 11.428167 1.8311167 0.301591 0.022879 10.727027 10.448315 10.425436 10.425436 1.9891018 0.318485 0.023428 9.770937 9.475880 9.452452 9.452452 2.1607176 0.335771 0.023373 8.859039 8.546641 8.523268 8.523268 2.3471402 0.353647 0.022785 8.001917 7.671055 7.648269 7.648269 2.5496469 0.372332 0.021758 7.206656 6.856082 6.834323 6.834323 2.7696254 0.392049 0.020400 6.477206 6.105557 6.085157 6.085157 3.0085833 0.413015 0.018818 5.814879 5.420682 5.401864 5.401864 3.2681580 0.435428 0.017113 5.218893 4.800578 4.783465 4.783465 3.5501283 0.459454 0.015374 4.686907 4.242826 4.227452 4.227452 3.8564264 0.485207 0.013671 4.215485 3.743949 3.730278 3.730278 4.1891513 0.512712 0.012057 3.800468 3.299814 3.287756 3.287756 4.5505832 0.541866 0.010568 3.437247 2.905950 2.895382 2.895382 4.9431986 0.572384 0.009223 3.120942 2.557781 2.548558 2.548558 5.3696881 0.603748 0.008029 2.846513 2.250795 2.242766 2.242766 5.8329741 0.635172 0.006983 2.608842 1.980653 1.973670 1.973670 6.3362320 0.665604 0.006076 2.402795 1.743267 1.737192 1.737192 6.8829095 0.693766 0.005293 2.223317 1.534844 1.529551 1.529551 7.4767540 0.718248 0.004618 2.065541 1.351911 1.347293 1.347293 8.1218335 0.737641 0.004036 1.924937 1.191332 1.187296 1.187296 8.8225697 0.750681 0.003532 1.797456 1.050307 1.046775 1.046775 ============================= 6.6 B3LYP results # Total energies # With solvated electron(s) -458.55098342 # No solvated electrons -458.53382095 # VEBE (eV) 0.46701 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 18.790754 (Ang) 9.943635 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.078512 -0.012148 18.376155 18.285495 18.297643 18.297643 0.5748333 0.086268 -0.011196 18.648533 18.551069 18.562265 18.562265 0.6244289 0.094689 -0.009883 18.815251 18.710679 18.720562 18.720562 0.6783034 0.103803 -0.008196 18.862622 18.750623 18.758819 18.758819 0.7368261 0.113633 -0.006139 18.779687 18.659915 18.666054 18.666054 0.8003980 0.124185 -0.003743 18.559279 18.431351 18.435094 18.435094 0.8694547 0.135452 -0.001058 18.198911 18.062401 18.063459 18.063459 0.9444696 0.147413 0.001840 17.701380 17.555807 17.553967 17.553967 1.0259566 0.160034 0.004857 17.074969 16.919792 16.914935 16.914935 1.1144741 0.173271 0.007875 16.333199 16.167803 16.159928 16.159928 1.2106288 0.187085 0.010777 15.494104 15.317796 15.307019 15.307019 1.3150795 0.201439 0.013438 14.579096 14.391095 14.377657 14.377657 1.4285420 0.216321 0.015748 13.611555 13.410982 13.395234 13.395234 1.5517938 0.231746 0.017616 12.615306 12.401176 12.383560 12.383560 1.6856795 0.247761 0.018981 11.613171 11.384391 11.365410 11.365410 1.8311167 0.264455 0.019813 10.625760 10.381118 10.361305 10.361305 1.9891018 0.281950 0.020120 9.670600 9.408770 9.388649 9.388649 2.1607176 0.300400 0.019940 8.761642 8.481182 8.461242 8.461242 2.3471402 0.319975 0.019336 7.909140 7.608501 7.589165 7.589165 2.5496469 0.340855 0.018390 7.119824 6.797359 6.778970 6.778970 2.7696254 0.363215 0.017189 6.397296 6.051271 6.034081 6.034081 3.0085833 0.387219 0.015824 5.742549 5.371155 5.355330 5.355330 3.2681580 0.413007 0.014375 5.154528 4.755896 4.741521 4.741521 3.5501283 0.440682 0.012912 4.630663 4.202893 4.189982 4.189982 3.8564264 0.470288 0.011489 4.167335 3.708536 3.697047 3.697047 4.1891513 0.501784 0.010147 3.760243 3.268606 3.258459 3.258459 4.5505832 0.535003 0.008913 3.404672 2.878582 2.869669 2.869669 4.9431986 0.569606 0.007800 3.095674 2.533868 2.526068 2.526068 5.3696881 0.605034 0.006812 2.828175 2.229953 2.223140 2.223140 5.8329741 0.640486 0.005946 2.597055 1.962514 1.956568 1.956568 6.3362320 0.674907 0.005194 2.397203 1.727491 1.722296 1.722296 6.8829095 0.707027 0.004544 2.223603 1.521119 1.516576 1.516576 7.4767540 0.735445 0.003982 2.071426 1.339963 1.335981 1.335981 8.1218335 0.758740 0.003496 1.936163 1.180919 1.177423 1.177423 8.8225697 0.775612 0.003074 1.813758 1.041220 1.038146 1.038146 ============================= 6.6 BHLYP results # Total energies # With solvated electron(s) -458.27746409 # No solvated electrons -458.26835551 # VEBE (eV) 0.24786 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 10.113253 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.052629 -0.006667 18.397792 18.338496 18.345163 18.345163 0.5748333 0.057947 -0.006080 18.669489 18.605462 18.611542 18.611542 0.6244289 0.063790 -0.005283 18.834025 18.764952 18.770235 18.770235 0.6783034 0.070214 -0.004266 18.877462 18.802982 18.807248 18.807248 0.7368261 0.077271 -0.003033 18.788681 18.708377 18.711410 18.711410 0.8003980 0.085016 -0.001599 18.560492 18.473877 18.475476 18.475476 0.8694547 0.093502 0.000005 18.190550 18.097053 18.097048 18.097048 0.9444696 0.102781 0.001738 17.681967 17.580924 17.579186 17.579186 1.0259566 0.112898 0.003543 17.043509 16.934154 16.930611 16.930611 1.1144741 0.123902 0.005356 16.289313 16.170767 16.165411 16.165411 1.2106288 0.135840 0.007104 15.438104 15.309368 15.302264 15.302264 1.3150795 0.148765 0.008715 14.511993 14.371943 14.363228 14.363228 1.4285420 0.162745 0.010122 13.534994 13.382371 13.372249 13.372249 1.5517938 0.177861 0.011270 12.531434 12.364843 12.353573 12.353573 1.6856795 0.194220 0.012118 11.524468 11.342366 11.330248 11.330248 1.8311167 0.211953 0.012646 10.534849 10.335542 10.322896 10.322896 1.9891018 0.231217 0.012854 9.580067 9.361705 9.348850 9.348850 2.1607176 0.252189 0.012763 8.673895 8.434469 8.421706 8.421706 2.3471402 0.275058 0.012409 7.826302 7.563653 7.551244 7.551244 2.5496469 0.300010 0.011839 7.043683 6.755512 6.743673 6.743673 2.7696254 0.327214 0.011107 6.329288 6.013181 6.002074 6.002074 3.0085833 0.356803 0.010266 5.683769 5.337232 5.326966 5.326966 3.2681580 0.388852 0.009367 5.105745 4.726260 4.716893 4.716893 3.5501283 0.423357 0.008452 4.592343 4.177439 4.168986 4.168986 3.8564264 0.460206 0.007558 4.139649 3.687001 3.679443 3.679443 4.1891513 0.499157 0.006709 3.743075 3.250628 3.243919 3.243919 4.5505832 0.539802 0.005924 3.397624 2.863746 2.857822 2.857822 4.9431986 0.581551 0.005212 3.098083 2.521745 2.516533 2.516533 5.3696881 0.623605 0.004577 2.839152 2.220123 2.215546 2.215546 5.8329741 0.664965 0.004017 2.615536 1.954588 1.950571 1.950571 6.3362320 0.704444 0.003529 2.422031 1.721116 1.717587 1.717587 6.8829095 0.740719 0.003105 2.253607 1.515992 1.512887 1.512887 7.4767540 0.772413 0.002736 2.105501 1.335824 1.333088 1.333088 8.1218335 0.798188 0.002416 1.973329 1.177557 1.175142 1.175142 8.8225697 0.816860 0.002136 1.853190 1.038465 1.036329 1.036329 ============================= 6.8 HF results # Total energies # With solvated electron(s) -456.10267366 # No solvated electrons -456.09853501 # VEBE (eV) 0.11262 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 19.624183 (Ang) 10.384666 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.030986 0.000351 18.429119 18.398484 18.398133 18.398133 0.5748333 0.034770 0.000338 18.705838 18.671406 18.671068 18.671068 0.6244289 0.039037 0.000340 18.873695 18.834998 18.834658 18.834658 0.6783034 0.043847 0.000365 18.918204 18.874722 18.874357 18.874357 0.7368261 0.049267 0.000417 18.827810 18.778960 18.778543 18.778543 0.8003980 0.055367 0.000502 18.595057 18.540192 18.539690 18.539690 0.8694547 0.062221 0.000625 18.217569 18.155973 18.155348 18.155348 0.9444696 0.069905 0.000786 17.698694 17.629575 17.628789 17.628789 1.0259566 0.078494 0.000982 17.047702 16.970190 16.969208 16.969208 1.1144741 0.088069 0.001208 16.279463 16.192602 16.191394 16.191394 1.2106288 0.098712 0.001458 15.413588 15.316334 15.314876 15.314876 1.3150795 0.110505 0.001718 14.473131 14.364344 14.362626 14.362626 1.4285420 0.123541 0.001975 13.482993 13.361427 13.359452 13.359452 1.5517938 0.137922 0.002213 12.468235 12.332526 12.330313 12.330313 1.6856795 0.153762 0.002419 11.452516 11.301173 11.298754 11.298754 1.8311167 0.171190 0.002579 10.456829 10.288218 10.285639 10.285639 1.9891018 0.190353 0.002688 9.498648 9.310982 9.308295 9.308295 2.1607176 0.211410 0.002740 8.591512 8.382841 8.380102 8.380102 2.3471402 0.234525 0.002738 7.745006 7.513218 7.510480 7.510480 2.5496469 0.259856 0.002687 6.965056 6.707888 6.705200 6.705200 2.7696254 0.287539 0.002597 6.254430 5.969488 5.966891 5.966891 3.0085833 0.317672 0.002476 5.613328 5.298132 5.295656 5.295656 3.2681580 0.350291 0.002335 5.039983 4.692027 4.689691 4.689691 3.5501283 0.385349 0.002183 4.531209 4.148043 4.145860 4.145860 3.8564264 0.422691 0.002026 4.082860 3.662194 3.660168 3.660168 4.1891513 0.462032 0.001870 3.690182 3.230020 3.228150 3.228150 4.5505832 0.502936 0.001719 3.348084 2.846867 2.845148 2.845148 4.9431986 0.544799 0.001575 3.051316 2.508092 2.506517 2.506517 5.3696881 0.586848 0.001441 2.794604 2.209197 2.207756 2.207756 5.8329741 0.628138 0.001316 2.572738 1.945916 1.944600 1.944600 6.3362320 0.667579 0.001201 2.380647 1.714270 1.713069 1.713069 6.8829095 0.703975 0.001096 2.213473 1.510595 1.509499 1.509499 7.4767540 0.736082 0.000999 2.066641 1.331558 1.330559 1.330559 8.1218335 0.762687 0.000910 1.935938 1.174161 1.173251 1.173251 8.8225697 0.782694 0.000827 1.817598 1.035731 1.034904 1.034904 ============================= 6.8 LDA results # Total energies # With solvated electron(s) -455.18166873 # No solvated electrons -455.16039859 # VEBE (eV) 0.57879 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 9.876377 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.088001 -0.015198 18.352243 18.249044 18.264242 18.264242 0.5748333 0.097495 -0.014305 18.627676 18.515876 18.530181 18.530181 0.6244289 0.107889 -0.012970 18.799146 18.678287 18.691257 18.691257 0.6783034 0.119203 -0.011166 18.853145 18.722776 18.733942 18.733942 0.7368261 0.131434 -0.008891 18.778751 18.638426 18.647317 18.647317 0.8003980 0.144549 -0.006165 18.568662 18.417948 18.424113 18.424113 0.8694547 0.158482 -0.003042 18.220075 18.058551 18.061593 18.061593 0.9444696 0.173133 0.000394 17.735307 17.562568 17.562174 17.562174 1.0259566 0.188371 0.004028 17.122036 16.937693 16.933665 16.933665 1.1144741 0.204051 0.007720 16.393113 16.196782 16.189062 16.189062 1.2106288 0.220019 0.011319 15.565897 15.357197 15.345878 15.345878 1.3150795 0.236135 0.014667 14.661195 14.439727 14.425060 14.425060 1.4285420 0.252288 0.017621 13.701898 13.467231 13.449610 13.449610 1.5517938 0.268408 0.020059 12.711497 12.463148 12.443089 12.443089 1.6856795 0.284486 0.021893 11.712659 11.450066 11.428173 11.428173 1.8311167 0.300567 0.023078 10.725998 10.448509 10.425431 10.425431 1.9891018 0.316756 0.023612 9.769191 9.476047 9.452435 9.452435 2.1607176 0.333204 0.023536 8.856442 8.546775 8.523239 8.523239 2.3471402 0.350094 0.022922 7.998323 7.671150 7.648228 7.648228 2.5496469 0.367631 0.021867 7.201903 6.856139 6.834272 6.834272 2.7696254 0.386024 0.020479 6.471122 6.105576 6.085097 6.085097 3.0085833 0.405483 0.018868 5.807281 5.420667 5.401798 5.401798 3.2681580 0.426209 0.017137 5.209605 4.800533 4.783395 4.783395 3.5501283 0.448389 0.015375 4.675770 4.242756 4.227381 4.227381 3.8564264 0.472177 0.013653 4.202382 3.743857 3.730205 3.730205 4.1891513 0.497667 0.012023 3.785350 3.299705 3.287682 3.287682 4.5505832 0.524849 0.010522 3.420155 2.905828 2.895306 2.895306 4.9431986 0.553555 0.009169 3.102036 2.557651 2.548482 2.548482 5.3696881 0.583398 0.007970 2.826087 2.250660 2.242690 2.242690 5.8329741 0.613726 0.006923 2.587323 1.980519 1.973597 1.973597 6.3362320 0.643605 0.006016 2.380729 1.743140 1.737124 1.737124 6.8829095 0.671838 0.005235 2.201331 1.534729 1.529493 1.529493 7.4767540 0.697051 0.004565 2.044300 1.351813 1.347249 1.347249 8.1218335 0.717808 0.003987 1.905077 1.191256 1.187269 1.187269 8.8225697 0.732761 0.003488 1.779529 1.050255 1.046767 1.046767 ============================= 6.8 B3LYP results # Total energies # With solvated electron(s) -458.55076655 # No solvated electrons -458.53386381 # VEBE (eV) 0.45995 # Umax (Bohr) 16.672247 (Ang) 8.822570 Umax_fit (Bohr) 19.327572 (Ang) 10.227707 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.078491 -0.012255 18.376143 18.285397 18.297652 18.297652 0.5748333 0.086225 -0.011293 18.648499 18.550981 18.562274 18.562274 0.6244289 0.094614 -0.009967 18.815186 18.710605 18.720572 18.720572 0.6783034 0.103685 -0.008266 18.862515 18.750564 18.758830 18.758830 0.7368261 0.113457 -0.006195 18.779524 18.659872 18.666067 18.666067 0.8003980 0.123934 -0.003784 18.559043 18.431325 18.435109 18.435109 0.8694547 0.135104 -0.001085 18.198580 18.062391 18.063476 18.063476 0.9444696 0.146942 0.001827 17.700928 17.555813 17.553986 17.553986 1.0259566 0.159409 0.004853 17.074365 16.919809 16.914956 16.914956 1.1144741 0.172456 0.007880 16.332406 16.167830 16.159950 16.159950 1.2106288 0.186037 0.010786 15.493078 15.317827 15.307041 15.307041 1.3150795 0.200112 0.013447 14.577789 14.391124 14.377677 14.377677 1.4285420 0.214661 0.015755 13.609911 13.411005 13.395250 13.395250 1.5517938 0.229690 0.017618 12.613261 12.401189 12.383571 12.383571 1.6856795 0.245240 0.018975 11.610653 11.384388 11.365413 11.365413 1.8311167 0.261393 0.019799 10.622691 10.381097 10.361298 10.361298 1.9891018 0.278258 0.020095 9.666890 9.408727 9.388632 9.388632 2.1607176 0.295977 0.019904 8.757192 8.481118 8.461215 8.461215 2.3471402 0.314711 0.019289 7.903838 7.608417 7.589128 7.589128 2.5496469 0.334625 0.018333 7.113549 6.797257 6.778924 6.778924 2.7696254 0.355887 0.017125 6.389916 6.051154 6.034030 6.034030 3.0085833 0.378654 0.015752 5.733928 5.371027 5.355275 5.355275 3.2681580 0.403071 0.014298 5.144534 4.755761 4.741463 4.741463 3.5501283 0.429258 0.012831 4.619180 4.202753 4.189922 4.189922 3.8564264 0.457295 0.011406 4.154282 3.708393 3.696987 3.696987 4.1891513 0.487196 0.010064 3.745593 3.268461 3.258397 3.258397 4.5505832 0.518871 0.008830 3.388476 2.878435 2.869605 2.869605 4.9431986 0.552076 0.007719 3.078078 2.533721 2.526002 2.526002 5.3696881 0.586364 0.006734 2.809437 2.229808 2.223073 2.223073 5.8329741 0.621042 0.005873 2.577544 1.962374 1.956502 1.956502 6.3362320 0.655156 0.005125 2.377390 1.727359 1.722234 1.722234 6.8829095 0.687509 0.004480 2.204030 1.521000 1.516521 1.516521 7.4767540 0.716730 0.003923 2.052668 1.339861 1.335938 1.335938 8.1218335 0.741381 0.003443 1.918776 1.180838 1.177395 1.177395 8.8225697 0.760091 0.003026 1.798227 1.041161 1.038136 1.038136 ============================= 6.8 BHLYP results # Total energies # With solvated electron(s) -458.27714152 # No solvated electrons -458.26839998 # VEBE (eV) 0.23787 # Umax (Angstrom) : 8.822570 Umax_fit (Angstrom): 10.439070 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.5291770 0.051126 -0.006554 18.396295 18.338615 18.345169 18.345169 0.5748333 0.056286 -0.005979 18.667835 18.605570 18.611549 18.611549 0.6244289 0.061954 -0.005196 18.832196 18.765046 18.770242 18.770242 0.6783034 0.068182 -0.004199 18.875438 18.803057 18.807256 18.807256 0.7368261 0.075021 -0.002991 18.786441 18.708429 18.711420 18.711420 0.8003980 0.082522 -0.001587 18.558010 18.473901 18.475488 18.475488 0.8694547 0.090737 -0.000016 18.187798 18.097045 18.097061 18.097061 0.9444696 0.099712 0.001680 17.678913 17.580881 17.579201 17.579201 1.0259566 0.109491 0.003446 17.040119 16.934074 16.930628 16.930628 1.1144741 0.120119 0.005219 16.285548 16.170648 16.165429 16.165429 1.2106288 0.131639 0.006927 15.433921 15.309209 15.302282 15.302282 1.3150795 0.144103 0.008501 14.507347 14.371745 14.363244 14.363244 1.4285420 0.157572 0.009875 13.529834 13.382137 13.372262 13.372262 1.5517938 0.172127 0.010995 12.525707 12.364575 12.353580 12.353580 1.6856795 0.187868 0.011821 11.518117 11.342070 11.330249 11.330249 1.8311167 0.204924 0.012335 10.527813 10.335224 10.322889 10.322889 1.9891018 0.223450 0.012536 9.572285 9.361371 9.348835 9.348835 2.1607176 0.243619 0.012444 8.665301 8.434127 8.421682 8.421682 2.3471402 0.265620 0.012096 7.816833 7.563309 7.551213 7.551213 2.5496469 0.289641 0.011537 7.033277 6.755174 6.743637 6.743637 2.7696254 0.315857 0.010820 6.317891 6.012854 6.002034 6.002034 3.0085833 0.344414 0.009997 5.671337 5.336920 5.326923 5.326923 3.2681580 0.375408 0.009117 5.092258 4.725967 4.716850 4.716850 3.5501283 0.408864 0.008223 4.577807 4.177166 4.168943 4.168943 3.8564264 0.444715 0.007348 4.124114 3.686748 3.679399 3.679399 4.1891513 0.482769 0.006519 3.726642 3.250392 3.243873 3.243873 4.5505832 0.522683 0.005752 3.380457 2.863526 2.857774 2.857774 4.9431986 0.563937 0.005057 3.080419 2.521539 2.516482 2.516482 5.3696881 0.605806 0.004438 2.821299 2.219930 2.215493 2.215493 5.8329741 0.647354 0.003893 2.597870 1.954409 1.950516 1.950516 6.3362320 0.687447 0.003417 2.404982 1.720953 1.717535 1.717535 6.8829095 0.724789 0.003005 2.237630 1.515845 1.512841 1.512841 7.4767540 0.757994 0.002647 2.091045 1.335698 1.333051 1.333051 8.1218335 0.785681 0.002337 1.960799 1.177454 1.175117 1.175117 8.8225697 0.806585 0.002065 1.842906 1.038386 1.036320 1.036320 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 4 Geometries, SCF energies, Umax, and Single electrons in Li(NH3)4 and e@(NH3)8 clusters ============================= Molecule LiAm4 geometry 3 0.000000 0.000000 0.000000 7 1.706550 0.000000 1.207955 1 2.568261 0.000027 0.657097 1 1.749062 0.820075 1.817595 7 0.000000 -1.706550 -1.207955 1 0.000027 -2.568261 -0.657097 1 -0.820108 -1.749082 -1.817548 7 -1.706550 0.000000 1.207955 1 -1.749082 0.820108 1.817548 1 -2.568261 -0.000027 0.657097 7 0.000000 1.706550 -1.207955 1 -0.000027 2.568261 -0.657097 1 0.820108 1.749082 -1.817548 1 1.749082 -0.820108 1.817548 1 -1.749062 -0.820075 1.817595 1 0.820075 -1.749062 -1.817595 1 -0.820075 1.749062 -1.817595 ============================= LiAm4 HF results # Total energies # With solvated electron(s) -232.26995533 # No solvated electrons -232.18026326 # VEBE (eV) 2.44065 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 12.902911 (Ang) 6.827924 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005948 -0.001032 2.979488 2.972509 2.973541 2.973541 0.0885483 0.007459 -0.001311 3.601337 3.592567 3.593878 3.593878 0.1047717 0.009329 -0.001657 4.297398 4.286412 4.288069 4.288069 0.1239675 0.011650 -0.002075 5.059134 5.045408 5.047484 5.047484 0.1466804 0.014551 -0.002571 5.875484 5.858363 5.860933 5.860933 0.1735546 0.018211 -0.003138 6.735313 6.713964 6.717102 6.717102 0.2053525 0.022880 -0.003759 7.629708 7.603069 7.606828 7.606828 0.2429764 0.028893 -0.004396 8.552687 8.519398 8.523794 8.523794 0.2874935 0.036685 -0.004988 9.498941 9.457268 9.462256 9.462256 0.3401670 0.046794 -0.005449 10.457827 10.405584 10.411033 10.411033 0.4024910 0.059828 -0.005673 11.404042 11.338541 11.344214 11.344214 0.4762337 0.076406 -0.005544 12.287748 12.205798 12.211342 12.211342 0.5634874 0.097053 -0.004967 13.029616 12.927596 12.932563 12.932563 0.6667272 0.122076 -0.003892 13.527105 13.401137 13.405029 13.405029 0.7888823 0.151456 -0.002350 13.675037 13.521231 13.523581 13.523581 0.9334181 0.184796 -0.000464 13.396707 13.211447 13.211911 13.211911 1.1044352 0.221382 0.001560 12.674590 12.454768 12.453208 12.453208 1.3067854 0.260431 0.003447 11.566186 11.309202 11.305755 11.305755 1.5462093 0.301565 0.004910 10.194789 9.898134 9.893224 9.893224 1.8294995 0.345261 0.005727 8.716736 8.377203 8.371476 8.371476 2.1646930 0.392844 0.005828 7.279295 6.892278 6.886451 6.886451 2.5612993 0.445856 0.005316 5.988154 5.547614 5.542298 5.542298 3.0305702 0.504955 0.004418 4.896330 4.395793 4.391375 4.391375 3.5858190 0.568559 0.003385 4.012111 3.446938 3.443553 3.443553 4.2427983 0.631656 0.002420 3.314802 2.685566 2.683146 2.683146 5.0201466 0.685752 0.001642 2.769149 2.085039 2.083396 2.083396 5.9399176 0.720832 0.001080 2.336103 1.616351 1.615271 1.615271 7.0282051 0.728853 0.000700 1.980727 1.252575 1.251874 1.251874 8.3158848 0.706907 0.000450 1.677266 0.970809 0.970359 0.970359 9.8394875 0.658171 0.000286 1.410527 0.752642 0.752356 0.752356 11.6422385 0.590316 0.000179 1.173837 0.583700 0.583521 0.583521 13.7752822 0.512626 0.000112 0.965368 0.452854 0.452742 0.452742 16.2991337 0.433439 0.000072 0.784849 0.351482 0.351409 0.351409 19.2853954 0.358772 0.000049 0.631626 0.272903 0.272854 0.272854 22.8187875 0.292112 0.000036 0.504031 0.211954 0.211919 0.211919 ============================= LiAm4 MP2 results # Total energies # With solvated electron(s) -232.99059673 # No solvated electrons -232.88985575 # VEBE (eV) 2.74130 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.620654 (Ang) 6.149383 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007479 -0.001880 2.980749 2.971390 2.973270 2.973270 0.0885483 0.009331 -0.002401 3.602467 3.590735 3.593136 3.593136 0.1047717 0.011603 -0.003051 4.298080 4.283426 4.286477 4.286477 0.1239675 0.014401 -0.003851 5.058830 5.040578 5.044429 5.044429 0.1466804 0.017878 -0.004814 5.873334 5.850642 5.855456 5.855456 0.1735546 0.022252 -0.005942 6.730010 6.701816 6.707758 6.707758 0.2053525 0.027838 -0.007216 7.619380 7.584327 7.591543 7.591543 0.2429764 0.035066 -0.008584 8.534816 8.491165 8.499749 8.499749 0.2874935 0.044507 -0.009951 9.470405 9.415946 9.425897 9.425897 0.3401670 0.056865 -0.011167 10.415184 10.347152 10.358319 10.358319 0.4024910 0.072938 -0.012031 11.344212 11.259243 11.271274 11.271274 0.4762337 0.093517 -0.012300 12.209175 12.103358 12.115658 12.115658 0.5634874 0.119229 -0.011727 12.933822 12.802866 12.814593 12.814593 0.6667272 0.150343 -0.010129 13.420119 13.259647 13.269776 13.269776 0.7888823 0.186611 -0.007463 13.567729 13.373655 13.381118 13.381118 0.9334181 0.227194 -0.003892 13.303072 13.071986 13.075878 13.075878 1.1044352 0.270743 0.000170 12.607904 12.337331 12.337161 12.337161 1.3067854 0.315788 0.004109 11.534539 11.222860 11.218751 11.218751 1.5462093 0.361378 0.007239 10.198433 9.844294 9.837055 9.837055 1.8294995 0.407709 0.009044 8.748936 8.350271 8.341227 8.341227 2.1646930 0.456126 0.009375 7.329975 6.883224 6.873849 6.873849 2.5612993 0.508295 0.008484 6.047756 5.547946 5.539461 5.539461 3.0305702 0.564783 0.006866 4.957631 4.399713 4.392847 4.392847 3.5858190 0.623406 0.005025 4.069764 3.451383 3.446358 3.446358 4.2427983 0.678114 0.003337 3.364035 2.689258 2.685921 2.685921 5.0201466 0.719644 0.002004 2.805253 2.087613 2.085609 2.085609 5.9399176 0.738429 0.001071 2.355228 1.617870 1.616798 1.616798 7.0282051 0.728459 0.000479 1.981262 1.253282 1.252803 1.252803 8.3158848 0.689746 0.000132 1.660608 0.970993 0.970862 0.970862 9.8394875 0.628028 -0.000057 1.380629 0.752544 0.752602 0.752602 11.6422385 0.552250 -0.000146 1.135877 0.583481 0.583627 0.583627 13.7752822 0.471564 -0.000176 0.924340 0.452601 0.452777 0.452777 16.2991337 0.393240 -0.000172 0.744647 0.351236 0.351408 0.351408 19.2853954 0.321924 -0.000152 0.594757 0.272681 0.272833 0.272833 22.8187875 0.259869 -0.000127 0.471756 0.211760 0.211888 0.211888 ============================= LiAm4 CCSD results # Total energies # With solvated electron(s) -233.05008035 # No solvated electrons -232.94862808 # VEBE (eV) 2.76066 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.763245 (Ang) 6.224838 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007526 -0.002092 2.981861 2.972244 2.974335 2.974335 0.0885483 0.009395 -0.002667 3.603873 3.591810 3.594477 3.594477 0.1047717 0.011690 -0.003384 4.299842 4.284769 4.288153 4.288153 0.1239675 0.014514 -0.004263 5.061012 5.042235 5.046498 5.046498 0.1466804 0.018018 -0.005319 5.875988 5.852652 5.857971 5.857971 0.1735546 0.022415 -0.006553 6.733163 6.704195 6.710748 6.710748 0.2053525 0.028007 -0.007941 7.622997 7.587048 7.594990 7.594990 0.2429764 0.035205 -0.009427 8.538751 8.494119 8.503546 8.503546 0.2874935 0.044549 -0.010905 9.474335 9.418882 9.429787 9.429787 0.3401670 0.056699 -0.012213 10.418526 10.349614 10.361827 10.361827 0.4024910 0.072400 -0.013131 11.346034 11.260503 11.273634 11.273634 0.4762337 0.092377 -0.013401 12.208152 12.102374 12.115775 12.115775 0.5634874 0.117191 -0.012764 12.928279 12.798324 12.811088 12.811088 0.6667272 0.147062 -0.011028 13.408223 13.250133 13.261161 13.261161 0.7888823 0.181720 -0.008160 13.547863 13.357983 13.366143 13.366143 0.9334181 0.220346 -0.004351 13.274342 13.049645 13.053996 13.053996 1.1044352 0.261681 -0.000042 12.570631 12.308908 12.308950 12.308950 1.3067854 0.304380 0.004112 11.490473 11.190205 11.186093 11.186093 1.5462093 0.347635 0.007404 10.150475 9.810244 9.802840 9.802840 1.8294995 0.391725 0.009307 8.700322 8.317904 8.308596 8.308596 2.1646930 0.438003 0.009678 7.283298 6.854973 6.845295 6.845295 2.5612993 0.488102 0.008786 6.004364 5.525048 5.516262 5.516262 3.0305702 0.542604 0.007137 4.917693 4.382226 4.375089 4.375089 3.5858190 0.599490 0.005253 4.032844 3.438607 3.433354 3.433354 4.2427983 0.653069 0.003518 3.329761 2.680210 2.676691 2.676691 5.0201466 0.694539 0.002142 2.773732 2.081335 2.079193 2.079193 5.9399176 0.714661 0.001173 2.327051 1.613563 1.612390 1.612390 7.0282051 0.707395 0.000552 1.957180 1.250336 1.249785 1.249785 8.3158848 0.672328 0.000182 1.641112 0.968966 0.968785 0.968785 9.8394875 0.614556 -0.000023 1.365710 0.751131 0.751155 0.751155 11.6422385 0.542442 -0.000124 1.125045 0.582479 0.582603 0.582603 13.7752822 0.464781 -0.000161 0.916821 0.451878 0.452039 0.452039 16.2991337 0.388739 -0.000162 0.739608 0.350707 0.350869 0.350869 19.2853954 0.319027 -0.000145 0.591461 0.272289 0.272434 0.272434 22.8187875 0.258041 -0.000123 0.469631 0.211467 0.211590 0.211590 ============================= LiAm4 LDA results # Total energies # With solvated electron(s) -231.76544348 # No solvated electrons -231.64029569 # VEBE (eV) 3.40544 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 10.179221 (Ang) 5.386610 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011059 -0.003884 2.974099 2.959155 2.963039 2.963039 0.0885483 0.013776 -0.004946 3.596293 3.577571 3.582517 3.582517 0.1047717 0.017090 -0.006267 4.293453 4.270095 4.276362 4.276362 0.1239675 0.021142 -0.007892 5.057252 5.028218 5.036110 5.036110 0.1466804 0.026128 -0.009850 5.876720 5.840741 5.850592 5.850592 0.1735546 0.032327 -0.012155 6.740568 6.696086 6.708241 6.708241 0.2053525 0.040127 -0.014777 7.639376 7.584473 7.599249 7.599249 0.2429764 0.050056 -0.017626 8.566258 8.498577 8.516203 8.516203 0.2874935 0.062794 -0.020523 9.514738 9.431421 9.451944 9.451944 0.3401670 0.079159 -0.023173 10.473138 10.370806 10.393979 10.393979 0.4024910 0.100034 -0.025146 11.415985 11.290805 11.315951 11.315951 0.4762337 0.126211 -0.025892 12.294996 12.142893 12.168785 12.168785 0.5634874 0.158155 -0.024801 13.034644 12.851688 12.876489 12.876489 0.6667272 0.195751 -0.021338 13.537893 13.320804 13.342142 13.342142 0.7888823 0.238098 -0.015249 13.704733 13.451386 13.466635 13.466635 0.9334181 0.283495 -0.006764 13.460293 13.170034 13.176798 13.176798 1.1044352 0.329675 0.003242 12.783107 12.456674 12.453432 12.453432 1.3067854 0.374390 0.013308 11.720978 11.359896 11.346588 11.346588 1.5462093 0.416211 0.021696 10.385155 9.990640 9.968944 9.968944 1.8294995 0.455168 0.026965 8.923079 8.494876 8.467911 8.467911 2.1646930 0.492720 0.028520 7.480189 7.015990 6.987469 6.987469 2.5612993 0.530971 0.026781 6.166786 5.662597 5.635816 5.635816 3.0305702 0.571173 0.022855 5.042664 4.494346 4.471491 4.471491 3.5858190 0.611762 0.018005 4.120904 3.527146 3.509141 3.509141 4.2427983 0.647161 0.013257 3.382597 2.748694 2.735436 2.735436 5.0201466 0.668959 0.009243 2.793303 2.133587 2.124344 2.124344 5.9399176 0.669410 0.006189 2.316307 1.653086 1.646897 1.646897 7.0282051 0.645006 0.004031 1.921069 1.280094 1.276063 1.276063 8.3158848 0.597854 0.002575 1.586625 0.991345 0.988771 0.988771 9.8394875 0.534383 0.001617 1.300750 0.767984 0.766367 0.766367 11.6422385 0.462706 0.001002 1.056911 0.595207 0.594205 0.594205 13.7752822 0.390204 0.000616 0.851113 0.461525 0.460909 0.460909 16.2991337 0.322214 0.000381 0.679880 0.358046 0.357665 0.357665 19.2853954 0.261790 0.000240 0.539443 0.277892 0.277652 0.277652 22.8187875 0.210118 0.000155 0.425721 0.215759 0.215603 0.215603 ============================= LiAm4 BHLYP results # Total energies # With solvated electron(s) -233.64944101 # No solvated electrons -233.54150382 # VEBE (eV) 2.93712 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.321645 (Ang) 5.991154 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.010527 -0.003812 2.986762 2.972423 2.976234 2.976234 0.0885483 0.013170 -0.004835 3.610776 3.592772 3.597606 3.597606 0.1047717 0.016413 -0.006098 4.309568 4.287057 4.293156 4.293156 0.1239675 0.020395 -0.007634 5.074658 5.046630 5.054264 5.054264 0.1466804 0.025298 -0.009461 5.894971 5.860212 5.869673 5.869673 0.1735546 0.031371 -0.011575 6.759239 6.716294 6.727868 6.727868 0.2053525 0.038939 -0.013925 7.658249 7.605385 7.619309 7.619309 0.2429764 0.048427 -0.016399 8.585530 8.520704 8.537103 8.537103 0.2874935 0.060354 -0.018798 9.535133 9.455981 9.474779 9.474779 0.3401670 0.075311 -0.020819 10.495744 10.399614 10.420433 10.420433 0.4024910 0.093897 -0.022047 11.441614 11.325670 11.347717 11.347717 0.4762337 0.116590 -0.021988 12.323001 12.184423 12.206411 12.206411 0.5634874 0.143589 -0.020145 13.061515 12.897781 12.917926 12.917926 0.6667272 0.174671 -0.016158 13.556440 13.365611 13.381769 13.381769 0.7888823 0.209143 -0.009973 13.704845 13.485729 13.495702 13.495702 0.9334181 0.245940 -0.002010 13.431690 13.183740 13.185750 13.185750 1.1044352 0.283903 0.006793 12.719349 12.442239 12.435446 12.435446 1.3067854 0.322208 0.015094 11.622926 11.315812 11.300718 11.300718 1.5462093 0.360860 0.021492 10.261865 9.922497 9.901005 9.901005 1.8294995 0.400902 0.024994 8.789163 8.413255 8.388261 8.388261 2.1646930 0.444048 0.025385 7.350915 6.932252 6.906867 6.906867 2.5612993 0.491786 0.023236 6.053775 5.585225 5.561989 5.561989 3.0305702 0.544211 0.019566 4.952344 4.427700 4.408133 4.408133 3.5858190 0.598676 0.015399 4.055591 3.472314 3.456915 3.456915 4.2427983 0.648916 0.011493 3.342374 2.704951 2.693458 2.693458 5.0201466 0.685892 0.008258 2.777077 2.099443 2.091185 2.091185 5.9399176 0.700743 0.005805 2.321777 1.626839 1.621034 1.621034 7.0282051 0.688355 0.004046 1.944418 1.260109 1.256063 1.256063 8.3158848 0.649349 0.002820 1.622730 0.976201 0.973381 0.973381 9.8394875 0.589485 0.001972 1.344037 0.756525 0.754552 0.754552 11.6422385 0.517212 0.001390 1.102356 0.586534 0.585144 0.585144 13.7752822 0.440959 0.000991 0.894923 0.454956 0.453964 0.453964 16.2991337 0.367330 0.000718 0.719674 0.353062 0.352343 0.352343 19.2853954 0.300502 0.000530 0.574075 0.274103 0.273573 0.273573 22.8187875 0.242463 0.000397 0.454936 0.212871 0.212473 0.212473 ============================= LiAm4 B3LYP results # Total energies # With solvated electron(s) -233.82251529 # No solvated electrons -233.70419133 # VEBE (eV) 3.21976 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.768685 (Ang) 5.698540 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.011487 -0.004133 2.986711 2.971091 2.975224 2.975224 0.0885483 0.014353 -0.005248 3.610967 3.591366 3.596614 3.596614 0.1047717 0.017863 -0.006629 4.310145 4.285653 4.292282 4.292282 0.1239675 0.022166 -0.008313 5.075786 5.045307 5.053620 5.053620 0.1466804 0.027460 -0.010325 5.896807 5.859021 5.869346 5.869346 0.1735546 0.034015 -0.012665 6.761872 6.715193 6.727858 6.727858 0.2053525 0.042192 -0.015286 7.661630 7.604153 7.619438 7.619438 0.2429764 0.052462 -0.018074 8.589387 8.518851 8.536925 8.536925 0.2874935 0.065411 -0.020821 9.538926 9.452694 9.473515 9.473515 0.3401670 0.081707 -0.023203 10.498713 10.393803 10.417006 10.417006 0.4024910 0.102029 -0.024769 11.442974 11.316176 11.340945 11.340945 0.4762337 0.126921 -0.024969 12.322333 12.170443 12.195412 12.195412 0.5634874 0.156593 -0.023234 13.059280 12.879453 12.902687 12.902687 0.6667272 0.190749 -0.019121 13.554426 13.344556 13.363677 13.363677 0.7888823 0.228500 -0.012519 13.706217 13.465198 13.477717 13.477717 0.9334181 0.268467 -0.003826 13.440340 13.168047 13.171873 13.171873 1.1044352 0.309089 0.005960 12.738544 12.435415 12.429455 12.429455 1.3067854 0.349135 0.015356 11.653729 11.319950 11.304594 11.304594 1.5462093 0.388271 0.022757 10.302236 9.936722 9.913965 9.913965 1.8294995 0.427355 0.026978 8.834507 8.434130 8.407152 8.407152 2.1646930 0.468091 0.027689 7.395834 6.955432 6.927743 6.927743 2.5612993 0.512137 0.025476 6.093857 5.607196 5.581720 5.581720 3.0305702 0.559832 0.021463 4.984910 4.446540 4.425077 4.425077 3.5858190 0.608690 0.016817 4.079336 3.487462 3.470646 3.470646 4.2427983 0.652491 0.012419 3.356678 2.716607 2.704188 2.704188 5.0201466 0.682362 0.008766 2.781715 2.108119 2.099353 2.099353 5.9399176 0.690002 0.006004 2.317129 1.633131 1.627127 1.627127 7.0282051 0.671210 0.004046 1.931757 1.264592 1.260547 1.260547 8.3158848 0.627507 0.002706 1.604172 0.979371 0.976665 0.976665 9.8394875 0.565130 0.001806 1.322099 0.758775 0.756969 0.756969 11.6422385 0.492466 0.001209 1.079409 0.588152 0.586943 0.586943 13.7752822 0.417483 0.000818 0.872803 0.456138 0.455320 0.455320 16.2991337 0.346180 0.000564 0.699555 0.353939 0.353375 0.353375 19.2853954 0.282172 0.000398 0.556535 0.274761 0.274363 0.274363 22.8187875 0.227033 0.000288 0.440114 0.213369 0.213081 0.213081 ============================= Molecule eAm8 geometry 7 2.343001 2.343001 2.343001 1 2.498180 1.347223 2.498180 1 1.347223 2.498180 2.498180 1 2.498180 2.498180 1.347223 7 -2.343001 2.343001 2.343001 1 -2.498180 2.498180 1.347223 1 -1.347223 2.498180 2.498180 1 -2.498180 1.347223 2.498180 7 -2.343001 -2.343001 2.343001 1 -2.498180 -1.347223 2.498180 1 -2.498180 -2.498180 1.347223 1 -1.347223 -2.498180 2.498180 1 1.347223 -2.498180 2.498180 7 2.343001 -2.343001 2.343001 1 2.498180 -1.347223 2.498180 1 2.498180 -2.498180 1.347223 1 -2.498180 2.498180 -1.347223 7 -2.343001 2.343001 -2.343001 1 -2.498180 1.347223 -2.498180 1 -1.347223 2.498180 -2.498180 1 -2.498180 -1.347223 -2.498180 1 1.347223 2.498180 -2.498180 7 -2.343001 -2.343001 -2.343001 7 2.343001 2.343001 -2.343001 1 -1.347223 -2.498180 -2.498180 1 -2.498180 -2.498180 -1.347223 1 2.498180 2.498180 -1.347223 1 2.498180 1.347223 -2.498180 1 1.347223 -2.498180 -2.498180 1 2.498180 -1.347223 -2.498180 7 2.343001 -2.343001 -2.343001 1 2.498180 -2.498180 -1.347223 ============================= eAm8 HF results # Total energies # With solvated electron(s) -449.50382896 # No solvated electrons -449.49691131 # VEBE (eV) 0.18824 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.519182 (Ang) 7.154040 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008355 -0.001614 5.653348 5.643379 5.644993 5.644993 0.0885483 0.010661 -0.001953 6.818505 6.805891 6.807844 6.807844 0.1047717 0.013571 -0.002335 8.115555 8.099649 8.101984 8.101984 0.1239675 0.017228 -0.002757 9.526119 9.506134 9.508891 9.508891 0.1466804 0.021797 -0.003217 11.027923 11.002909 11.006126 11.006126 0.1735546 0.027468 -0.003711 12.600341 12.569162 12.572873 12.572873 0.2053525 0.034465 -0.004236 14.229637 14.190936 14.195172 14.195172 0.2429764 0.043038 -0.004784 15.910788 15.862966 15.867750 15.867750 0.2874935 0.053490 -0.005335 17.642937 17.584112 17.589447 17.589447 0.3401670 0.066196 -0.005838 19.416652 19.344618 19.350456 19.350456 0.4024910 0.081639 -0.006189 21.193851 21.106023 21.112212 21.112212 0.4762337 0.100458 -0.006202 22.886221 22.779561 22.785763 22.785763 0.5634874 0.123455 -0.005606 24.343647 24.214586 24.220192 24.220192 0.6667272 0.151530 -0.004090 25.365823 25.210203 25.214293 25.214293 0.7888823 0.185457 -0.001420 25.743067 25.556190 25.557610 25.557610 0.9334181 0.225551 0.002439 25.318029 25.094917 25.092478 25.092478 1.1044352 0.271359 0.007244 24.045749 23.781634 23.774390 23.774390 1.3067854 0.321684 0.012507 22.024102 21.714925 21.702418 21.702418 1.5462093 0.375157 0.017583 19.476004 19.118430 19.100847 19.100847 1.8294995 0.431140 0.021786 16.687985 16.278631 16.256845 16.256845 2.1646930 0.490168 0.024539 13.933615 13.467986 13.443447 13.443447 2.5612993 0.553374 0.025543 11.415932 10.888101 10.862558 10.862558 3.0305702 0.621185 0.024893 9.246735 8.650444 8.625550 8.625550 3.5858190 0.691937 0.022989 7.457805 6.788856 6.765867 6.765867 4.2427983 0.761029 0.020340 6.026573 5.285883 5.265543 5.265543 5.0201466 0.821161 0.017403 4.901331 4.097574 4.080171 4.080171 5.9399176 0.863800 0.014506 4.020095 3.170801 3.156295 3.156295 7.0282051 0.881482 0.011852 3.323163 2.453533 2.441681 2.441681 8.3158848 0.870041 0.009546 2.760581 1.900086 1.890540 1.890540 9.8394875 0.829834 0.007620 2.295239 1.473025 1.465405 1.465405 11.6422385 0.765483 0.006054 1.902413 1.142984 1.136930 1.136930 13.7752822 0.684433 0.004800 1.567091 0.887458 0.882658 0.882658 16.2991337 0.595047 0.003800 1.280574 0.689327 0.685527 0.685527 19.2853954 0.504922 0.003003 1.037462 0.535543 0.532540 0.532540 22.8187875 0.419823 0.002368 0.833564 0.416110 0.413741 0.413741 ============================= eAm8 MP2 results # Total energies # With solvated electron(s) -450.91990110 # No solvated electrons -450.90056058 # VEBE (eV) 0.52628 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.077850 (Ang) 5.862143 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.009916 -0.002290 5.653934 5.641727 5.644018 5.644018 0.0885483 0.012638 -0.002803 6.818434 6.802992 6.805795 6.805795 0.1047717 0.016071 -0.003400 8.114130 8.094659 8.098059 8.098059 0.1239675 0.020383 -0.004085 9.522180 9.497713 9.501798 9.501798 0.1466804 0.025773 -0.004868 11.019622 10.988981 10.993849 10.993849 0.1735546 0.032478 -0.005756 12.584860 12.546626 12.552382 12.552382 0.2053525 0.040778 -0.006759 14.202889 14.155352 14.162111 14.162111 0.2429764 0.051007 -0.007876 15.867193 15.808310 15.816186 15.816186 0.2874935 0.063571 -0.009084 17.575438 17.502783 17.511867 17.511867 0.3401670 0.078982 -0.010311 19.317239 19.227946 19.238257 19.238257 0.4024910 0.097905 -0.011391 21.054942 20.945646 20.957037 20.957037 0.4762337 0.121194 -0.012024 22.703131 22.569913 22.581937 22.581937 0.5634874 0.149896 -0.011759 24.118018 23.956363 23.968122 23.968122 0.6667272 0.185146 -0.010062 25.108986 24.913778 24.923840 24.923840 0.7888823 0.227875 -0.006467 25.477344 25.243002 25.249469 25.249469 0.9334181 0.278375 -0.000800 25.073902 24.794727 24.795527 24.795527 1.1044352 0.335914 0.006662 23.854479 23.525227 23.518565 23.518565 1.3067854 0.398751 0.015173 21.908305 21.524727 21.509554 21.509554 1.5462093 0.464815 0.023641 19.442783 19.001609 18.977968 18.977968 1.8294995 0.532763 0.030854 16.728364 16.226455 16.195601 16.195601 2.1646930 0.602455 0.035782 14.028271 13.461598 13.425816 13.425816 2.5612993 0.674189 0.037903 11.543204 10.906918 10.869015 10.869015 3.0305702 0.747131 0.037345 9.388173 8.678387 8.641042 8.641042 3.5858190 0.817791 0.034734 7.599383 6.816325 6.781592 6.781592 4.2427983 0.879346 0.030870 6.157092 5.308616 5.277746 5.277746 5.0201466 0.922527 0.026475 5.010635 4.114583 4.088108 4.088108 5.9399176 0.938178 0.022079 4.098795 3.182695 3.160617 3.160617 7.0282051 0.920566 0.018017 3.364022 2.461474 2.443457 2.443457 8.3158848 0.869827 0.014470 2.760588 1.905231 1.890761 1.890761 9.8394875 0.792125 0.011502 2.256925 1.476303 1.464801 1.464801 11.6422385 0.697461 0.009091 1.833425 1.145054 1.135963 1.135963 13.7752822 0.596530 0.007167 1.478123 0.888760 0.881592 0.881592 16.2991337 0.498187 0.005643 1.182687 0.690143 0.684500 0.684500 19.2853954 0.408308 0.004438 0.939925 0.536054 0.531616 0.531616 22.8187875 0.329870 0.003485 0.742814 0.416430 0.412945 0.412945 ============================= eAm8 LDA results # Total energies # With solvated electron(s) -448.62340543 # No solvated electrons -448.56908944 # VEBE (eV) 1.47801 # Umax (Bohr) 9.486706 (Ang) 5.020147 Umax_fit (Bohr) 9.908848 (Ang) 5.243534 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.013900 -0.004928 5.641055 5.622228 5.627155 5.627155 0.0885483 0.017652 -0.006132 6.806560 6.782777 6.788909 6.788909 0.1047717 0.022349 -0.007578 8.105362 8.075435 8.083013 8.083013 0.1239675 0.028197 -0.009298 9.519424 9.481929 9.491227 9.491227 0.1466804 0.035438 -0.011318 11.026504 10.979748 10.991066 10.991066 0.1735546 0.044342 -0.013658 12.605410 12.547410 12.561068 12.561068 0.2053525 0.055219 -0.016312 14.240969 14.169438 14.185750 14.185750 0.2429764 0.068418 -0.019234 15.925732 15.838080 15.857314 15.857314 0.2874935 0.084343 -0.022300 17.655664 17.549021 17.571321 17.571321 0.3401670 0.103483 -0.025255 19.418264 19.289526 19.314781 19.314781 0.4024910 0.126454 -0.027653 21.174104 21.019997 21.047650 21.047650 0.4762337 0.154043 -0.028798 22.837315 22.654474 22.683272 22.683272 0.5634874 0.187196 -0.027752 24.265554 24.050606 24.078358 24.078358 0.6667272 0.226895 -0.023479 25.271089 25.020715 25.044194 25.044194 0.7888823 0.273821 -0.015150 25.657968 25.368997 25.384147 25.384147 0.9334181 0.327862 -0.002568 25.277624 24.947194 24.949762 24.949762 1.1044352 0.387690 0.013485 24.083114 23.708909 23.695424 23.695424 1.3067854 0.450865 0.031193 22.157723 21.738051 21.706858 21.706858 1.5462093 0.514735 0.048038 19.701579 19.234882 19.186844 19.186844 1.8294995 0.577732 0.061462 16.979658 16.463388 16.401926 16.401926 2.1646930 0.639790 0.069619 14.254327 13.684156 13.614537 13.614537 2.5612993 0.701332 0.071929 11.730363 11.100960 11.029031 11.029031 3.0305702 0.761680 0.069125 9.529248 8.836693 8.767568 8.767568 3.5858190 0.817700 0.062767 7.693063 6.938130 6.875363 6.875363 4.2427983 0.863168 0.054560 6.206078 5.397469 5.342910 5.342910 5.0201466 0.889747 0.045894 5.020180 4.176327 4.130433 4.130433 5.9399176 0.889767 0.037684 4.076041 3.223957 3.186273 3.186273 7.0282051 0.859558 0.030412 3.317641 2.488495 2.458083 2.458083 8.3158848 0.801254 0.024254 2.700066 1.923066 1.898813 1.898813 9.8394875 0.721955 0.019200 2.191279 1.488524 1.469324 1.469324 11.6422385 0.631062 0.015137 1.769829 1.153903 1.138766 1.138766 13.7752822 0.537529 0.011910 1.421135 0.895515 0.883605 0.883605 16.2991337 0.448210 0.009361 1.134343 0.695493 0.686132 0.686132 19.2853954 0.367399 0.007349 0.900418 0.540368 0.533018 0.533018 22.8187875 0.297139 0.005763 0.711300 0.419923 0.414160 0.414160 ============================= eAm8 BHLYP results # Total energies # With solvated electron(s) -452.14080060 # No solvated electrons -452.11160578 # VEBE (eV) 0.79443 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.168283 (Ang) 5.909999 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014111 -0.005806 5.665331 5.645414 5.651220 5.651220 0.0885483 0.017925 -0.007250 6.834280 6.809105 6.816355 6.816355 0.1047717 0.022696 -0.008991 8.136168 8.104481 8.113472 8.113472 0.1239675 0.028626 -0.011061 9.552703 9.513017 9.524078 9.524078 0.1466804 0.035941 -0.013480 11.061532 11.012111 11.025591 11.025591 0.1735546 0.044885 -0.016251 12.641663 12.580527 12.596778 12.596778 0.2053525 0.055713 -0.019328 14.278580 14.203539 14.222867 14.222867 0.2429764 0.068678 -0.022607 15.966005 15.874720 15.897327 15.897327 0.2874935 0.084034 -0.025879 17.701403 17.591490 17.617369 17.617369 0.3401670 0.102040 -0.028791 19.473518 19.342687 19.371478 19.371478 0.4024910 0.122990 -0.030797 21.242880 21.089093 21.119890 21.119890 0.4762337 0.147242 -0.031149 22.921041 22.742650 22.773799 22.773799 0.5634874 0.175266 -0.028949 24.359869 24.155654 24.184603 24.184603 0.6667272 0.207615 -0.023335 25.363513 25.132563 25.155898 25.155898 0.7888823 0.244788 -0.013817 25.728482 25.469877 25.483694 25.483694 0.9334181 0.286971 -0.000637 25.303205 25.015597 25.016234 25.016234 1.1044352 0.333826 0.015020 24.045194 23.726388 23.711368 23.711368 1.3067854 0.384560 0.031129 22.049488 21.696057 21.664928 21.664928 1.5462093 0.438462 0.045286 19.531528 19.138352 19.093066 19.093066 1.8294995 0.495574 0.055383 16.769274 16.329083 16.273700 16.273700 2.1646930 0.556644 0.060244 14.030758 13.534358 13.474114 13.474114 2.5612993 0.622038 0.059935 11.518062 10.955959 10.896024 10.896024 3.0305702 0.690400 0.055588 9.344858 8.710046 8.654458 8.654458 3.5858190 0.757732 0.048822 7.544869 6.835960 6.787137 6.787137 4.2427983 0.817183 0.041160 6.096247 5.320224 5.279064 5.279064 5.0201466 0.860011 0.033691 4.947328 4.121009 4.087317 4.087317 5.9399176 0.877899 0.027025 4.036848 3.185974 3.158949 3.158949 7.0282051 0.865803 0.021393 3.307458 2.463048 2.441655 2.441655 8.3158848 0.823849 0.016803 2.713098 1.906051 1.889249 1.889249 9.8394875 0.757196 0.013146 2.220958 1.476908 1.463763 1.463763 11.6422385 0.674131 0.010273 1.809544 1.145686 1.135413 1.135413 13.7752822 0.583623 0.008031 1.465066 0.889475 0.881443 0.881443 16.2991337 0.493403 0.006283 1.178032 0.690912 0.684629 0.684629 19.2853954 0.409033 0.004917 0.940939 0.536822 0.531906 0.531906 22.8187875 0.333784 0.003847 0.747088 0.417151 0.413304 0.413304 ============================= eAm8 B3LYP results # Total energies # With solvated electron(s) -452.48207531 # No solvated electrons -452.44207569 # VEBE (eV) 1.08845 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.809684 (Ang) 5.720236 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.014720 -0.005884 5.663357 5.642753 5.648637 5.648637 0.0885483 0.018677 -0.007348 6.832316 6.806291 6.813639 6.813639 0.1047717 0.023620 -0.009114 8.134392 8.101657 8.110771 8.110771 0.1239675 0.029760 -0.011219 9.551312 9.510333 9.521552 9.521552 0.1466804 0.037334 -0.013688 11.060668 11.009646 11.023334 11.023334 0.1735546 0.046607 -0.016528 12.641288 12.578153 12.594681 12.594681 0.2053525 0.057861 -0.019709 14.278298 14.200728 14.220437 14.220437 0.2429764 0.071397 -0.023138 15.964879 15.870344 15.893482 15.893482 0.2874935 0.087530 -0.026619 17.697831 17.583682 17.610301 17.610301 0.3401670 0.106604 -0.029806 19.465307 19.328897 19.358703 19.358703 0.4024910 0.129007 -0.032156 21.227660 21.066497 21.098653 21.098653 0.4762337 0.155208 -0.032886 22.897128 22.709034 22.741920 22.741920 0.5634874 0.185757 -0.031030 24.327478 24.110691 24.141721 24.141721 0.6667272 0.221232 -0.025614 25.325944 25.079098 25.104712 25.104712 0.7888823 0.262038 -0.016004 25.692569 25.414527 25.430531 25.430531 0.9334181 0.308121 -0.002300 25.278328 24.967907 24.970207 24.970207 1.1044352 0.358740 0.014383 24.040615 23.696258 23.681875 23.681875 1.3067854 0.412594 0.031968 22.070804 21.690178 21.658210 21.658210 1.5462093 0.468509 0.047869 19.578013 19.157373 19.109504 19.109504 1.8294995 0.526285 0.059698 16.833892 16.367305 16.307607 16.307607 2.1646930 0.586700 0.065988 14.103099 13.582387 13.516399 13.516399 2.5612993 0.650343 0.066602 11.588339 11.004598 10.937996 10.937996 3.0305702 0.716165 0.062605 9.406538 8.752978 8.690373 8.690373 3.5858190 0.780467 0.055682 7.595044 6.870259 6.814577 6.814577 4.2427983 0.836553 0.047493 6.134571 5.345511 5.298018 5.298018 5.0201466 0.875633 0.039283 4.974734 4.138384 4.099100 4.099100 5.9399176 0.889282 0.031794 4.054680 3.197192 3.165398 3.165398 7.0282051 0.872551 0.025352 3.317143 2.469944 2.444592 2.444592 8.3158848 0.825982 0.020023 2.716140 1.910181 1.890159 1.890159 9.8394875 0.755302 0.015729 2.218976 1.479403 1.463674 1.463674 11.6422385 0.669250 0.012327 1.804190 1.147267 1.134940 1.134940 13.7752822 0.576947 0.009655 1.457847 0.890556 0.880901 0.880901 16.2991337 0.486008 0.007564 1.170156 0.691711 0.684148 0.684148 19.2853954 0.401721 0.005925 0.933244 0.537447 0.531523 0.531523 22.8187875 0.327059 0.004638 0.740073 0.417653 0.413015 0.413015 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 5 Geometries, SCF energies, Umax, and Bipolarons in [Li(NH3)4]2 clusters ============================= Molecule C3v geometry 3 -2.080662 0.336147 -1.215721 7 -2.968951 1.029991 0.350939 1 -2.701585 0.492965 1.151013 1 -2.706143 1.985114 0.487584 1 -3.959379 0.971398 0.225961 7 -0.383023 -0.428245 -0.707168 1 -0.026379 0.054387 0.092752 1 -0.506047 -1.395553 -0.485400 1 0.262963 -0.339628 -1.465356 7 -3.181029 -1.024704 -2.029464 1 -2.950290 -1.916599 -1.640513 1 -4.144643 -0.823514 -1.853479 1 -3.018291 -1.039102 -3.016028 7 -1.789645 1.767546 -2.477190 1 -0.902374 2.193193 -2.299502 1 -1.802826 1.400113 -3.407147 1 -2.512952 2.450990 -2.378533 3 1.131190 4.308325 1.159509 7 0.242901 5.002168 2.726169 1 0.510268 4.465143 3.526243 1 0.505709 5.957291 2.862814 1 -0.747527 4.943576 2.601191 7 2.828829 3.543932 1.668062 1 3.185473 4.026565 2.467981 1 2.705806 2.576625 1.889830 1 3.474815 3.632549 0.909874 7 0.030824 2.947474 0.345766 1 0.261562 2.055579 0.734717 1 -0.932790 3.148664 0.521750 1 0.193561 2.933075 -0.640799 7 1.422207 5.739724 -0.101960 1 2.309479 6.165371 0.075728 1 1.409027 5.372291 -1.031917 1 0.698901 6.423167 -0.003303 ============================= C3v RHF results # Total energies # With solvated electron(s) -464.49427475 # No solvated electrons -464.23228075 # VEBE (eV) 7.12922 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.651951 (Ang) 7.224299 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.005808 0.005808 5.990031 5.990031 5.984223 5.984223 0.0885483 0.007263 0.007263 7.242376 7.242376 7.235113 7.235113 0.1047717 0.009063 0.009063 8.645303 8.645303 8.636240 8.636240 0.1239675 0.011308 0.011308 10.182053 10.182053 10.170745 10.170745 0.1466804 0.014141 0.014141 11.830693 11.830693 11.816552 11.816552 0.1735546 0.017780 0.017780 13.568871 13.568871 13.551091 13.551091 0.2053525 0.022530 0.022530 15.378204 15.378204 15.355674 15.355674 0.2429764 0.028819 0.028819 17.245420 17.245420 17.216601 17.216601 0.2874935 0.037208 0.037208 19.157518 19.157518 19.120310 19.120310 0.3401670 0.048392 0.048392 21.089447 21.089447 21.041055 21.041055 0.4024910 0.063158 0.063158 22.985358 22.985358 22.922200 22.922200 0.4762337 0.082278 0.082278 24.739265 24.739265 24.656987 24.656987 0.5634874 0.106343 0.106343 26.186366 26.186366 26.080023 26.080023 0.6667272 0.135559 0.135559 27.117584 27.117584 26.982025 26.982025 0.7888823 0.169571 0.169571 27.322826 27.322826 27.153255 27.153255 0.9334181 0.207394 0.207394 26.654475 26.654475 26.447081 26.447081 1.1044352 0.247545 0.247545 25.088267 25.088267 24.840722 24.840722 1.3067854 0.288483 0.288483 22.752800 22.752800 22.464317 22.464317 1.5462093 0.329282 0.329282 19.907984 19.907984 19.578702 19.578702 1.8294995 0.370172 0.370172 16.875227 16.875227 16.505055 16.505055 2.1646930 0.412574 0.412574 13.948793 13.948793 13.536219 13.536219 2.5612993 0.458648 0.458648 11.330990 11.330990 10.872342 10.872342 3.0305702 0.510362 0.510362 9.116360 9.116360 8.605998 8.605998 3.5858190 0.567922 0.567922 7.314910 7.314910 6.746988 6.746988 4.2427983 0.628046 0.628046 5.886653 5.886653 5.258607 5.258607 5.0201466 0.683383 0.683383 4.768917 4.768917 4.085534 4.085534 5.9399176 0.724036 0.724036 3.893738 3.893738 3.169702 3.169702 7.0282051 0.740845 0.740845 3.198976 3.198976 2.458132 2.458132 8.3158848 0.728815 0.728815 2.635098 2.635098 1.906283 1.906283 9.8394875 0.688850 0.688850 2.167406 2.167406 1.478556 1.478556 11.6422385 0.626997 0.626997 1.774126 1.774126 1.147130 1.147130 13.7752822 0.551945 0.551945 1.442292 1.442292 0.890348 0.890348 16.2991337 0.472334 0.472334 1.163675 1.163675 0.691341 0.691341 19.2853954 0.394990 0.394990 0.932000 0.932000 0.537010 0.537010 22.8187875 0.324319 0.324319 0.741555 0.741555 0.417235 0.417235 ============================= C3v UHF results # Total energies # With solvated electron(s) -464.50357172 # No solvated electrons -464.23228075 # VEBE (eV) 7.38220 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.479492 (Ang) 5.545506 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006389 0.006925 5.990612 5.991149 5.984223 5.984223 0.0885483 0.008074 0.008751 7.243187 7.243864 7.235113 7.235113 0.1047717 0.010192 0.011041 8.646432 8.647280 8.636240 8.636240 0.1239675 0.012866 0.013924 10.183611 10.184669 10.170745 10.170745 0.1466804 0.016264 0.017575 11.832816 11.834127 11.816552 11.816552 0.1735546 0.020626 0.022235 13.571717 13.573326 13.551091 13.551091 0.2053525 0.026274 0.028230 15.381948 15.383904 15.355674 15.355674 0.2429764 0.033641 0.035992 17.250242 17.252593 17.216601 17.216601 0.2874935 0.043285 0.046076 19.163595 19.166386 19.120310 19.120310 0.3401670 0.055893 0.059157 21.096948 21.100212 21.041055 21.041055 0.4024910 0.072254 0.076012 22.994454 22.998212 22.922200 22.922200 0.4762337 0.093189 0.097438 24.750175 24.754425 24.656986 24.656987 0.5634874 0.119427 0.124145 26.199450 26.204168 26.080023 26.080023 0.6667272 0.151459 0.156593 27.133484 27.138618 26.982025 26.982025 0.7888823 0.189381 0.194845 27.342636 27.348100 27.153255 27.153255 0.9334181 0.232795 0.238464 26.679876 26.685545 26.447081 26.447081 1.1044352 0.280816 0.286522 25.121538 25.127244 24.840722 24.840722 1.3067854 0.332274 0.337802 22.796591 22.802119 22.464317 22.464317 1.5462093 0.386050 0.391154 19.964752 19.969856 19.578702 19.578702 1.8294995 0.441339 0.445752 16.946394 16.950807 16.505055 16.505055 2.1646930 0.497584 0.501044 14.033803 14.037263 13.536219 13.536219 2.5612993 0.554083 0.556357 11.426425 11.428699 10.872342 10.872342 3.0305702 0.609272 0.610171 9.215270 9.216169 8.605998 8.605998 3.5858190 0.659889 0.659263 7.406877 7.406251 6.746988 6.746988 4.2427983 0.700614 0.698361 5.959221 5.956968 5.258607 5.258607 5.0201466 0.724906 0.721012 4.810441 4.806546 4.085534 4.085534 5.9399176 0.727040 0.721624 3.896742 3.891326 3.169702 3.169702 7.0282051 0.704375 0.697724 3.162506 3.155855 2.458132 2.458132 8.3158848 0.658571 0.651125 2.564855 2.557409 1.906283 1.906283 9.8394875 0.595086 0.587373 2.073642 2.065929 1.478556 1.478556 11.6422385 0.521372 0.513897 1.668502 1.661027 1.147130 1.147130 13.7752822 0.444812 0.437954 1.335160 1.328301 0.890348 0.890348 16.2991337 0.371254 0.365224 1.062595 1.056565 0.691341 0.691341 19.2853954 0.304464 0.299331 0.841474 0.836341 0.537010 0.537010 22.8187875 0.246289 0.242020 0.663524 0.659256 0.417235 0.417235 ============================= C3v CCSD results # Total energies # With solvated electron(s) -466.06860091 # No solvated electrons -465.76373304 # VEBE (eV) 8.29588 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.976538 (Ang) 6.337708 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006424 0.006424 5.990384 5.990384 5.983960 5.983960 0.0885483 0.007982 0.007982 7.241957 7.241957 7.233975 7.233975 0.1047717 0.009891 0.009891 8.643379 8.643379 8.633487 8.633487 0.1239675 0.012256 0.012256 10.177429 10.177429 10.165173 10.165173 0.1466804 0.015235 0.015235 11.821505 11.821505 11.806270 11.806270 0.1735546 0.019075 0.019075 13.552322 13.552322 13.533247 13.533247 0.2053525 0.024143 0.024143 15.350294 15.350294 15.326151 15.326151 0.2429764 0.030959 0.030959 17.200727 17.200727 17.169768 17.169768 0.2874935 0.040231 0.040231 19.089209 19.089209 19.048978 19.048978 0.3401670 0.052848 0.052848 20.989738 20.989738 20.936890 20.936890 0.4024910 0.069833 0.069833 22.846749 22.846749 22.776916 22.776916 0.4762337 0.092200 0.092200 24.556777 24.556777 24.464577 24.464577 0.5634874 0.120732 0.120732 25.960650 25.960650 25.839918 25.839918 0.6667272 0.155675 0.155675 26.857925 26.857925 26.702250 26.702250 0.7888823 0.196461 0.196461 27.048202 27.048202 26.851741 26.851741 0.9334181 0.241554 0.241554 26.390758 26.390758 26.149204 26.149204 1.1044352 0.288592 0.288592 24.861370 24.861370 24.572778 24.572778 1.3067854 0.334979 0.334979 22.580468 22.580468 22.245489 22.245489 1.5462093 0.378812 0.378812 19.794639 19.794639 19.415827 19.415827 1.8294995 0.419684 0.419684 16.812792 16.812792 16.393108 16.393108 2.1646930 0.458836 0.458836 13.922335 13.922335 13.463499 13.463499 2.5612993 0.498586 0.498586 11.325010 11.325010 10.826424 10.826424 3.0305702 0.541054 0.541054 9.118211 9.118211 8.577157 8.577157 3.5858190 0.586265 0.586265 7.314989 7.314989 6.728723 6.728723 4.2427983 0.630548 0.630548 5.877351 5.877351 5.246803 5.246803 5.0201466 0.666647 0.666647 4.744250 4.744250 4.077603 4.077603 5.9399176 0.685997 0.685997 3.850067 3.850067 3.164070 3.164070 7.0282051 0.682090 0.682090 3.136006 3.136006 2.453916 2.453916 8.3158848 0.653090 0.653090 2.556115 2.556115 1.903025 1.903025 9.8394875 0.602324 0.602324 2.078331 2.078331 1.476007 1.476007 11.6422385 0.536683 0.536683 1.681814 1.681814 1.145131 1.145131 13.7752822 0.464107 0.464107 1.352885 1.352885 0.888778 0.888778 16.2991337 0.391504 0.391504 1.081609 1.081609 0.690105 0.690105 19.2853954 0.323732 0.323732 0.859770 0.859770 0.536037 0.536037 22.8187875 0.263533 0.263533 0.680003 0.680003 0.416470 0.416470 ============================= C3v BD results # Total energies # With solvated electron(s) 0.00000000 # No solvated electrons 0.00000000 # VEBE (eV) 0.00000 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.980303 (Ang) 6.339701 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006447 0.006447 5.988110 5.988110 5.981663 5.981663 0.0885483 0.008013 0.008013 7.239342 7.239342 7.231329 7.231329 0.1047717 0.009932 0.009932 8.640459 8.640459 8.630528 8.630528 0.1239675 0.012309 0.012309 10.174290 10.174290 10.161981 10.161981 0.1466804 0.015306 0.015306 11.818283 11.818283 11.802977 11.802977 0.1735546 0.019170 0.019170 13.549207 13.549207 13.530037 13.530037 0.2053525 0.024269 0.024269 15.347519 15.347519 15.323250 15.323250 0.2429764 0.031127 0.031127 17.198548 17.198548 17.167421 17.167421 0.2874935 0.040452 0.040452 19.087869 19.087869 19.047417 19.047417 0.3401670 0.053136 0.053136 20.989435 20.989435 20.936299 20.936299 0.4024910 0.070197 0.070197 22.847601 22.847601 22.777404 22.777404 0.4762337 0.092648 0.092648 24.558813 24.558813 24.466165 24.466165 0.5634874 0.121260 0.121260 25.963812 25.963812 25.842552 25.842552 0.6667272 0.156268 0.156268 26.862077 26.862077 26.705809 26.705809 0.7888823 0.197085 0.197085 27.053120 27.053120 26.856035 26.856035 0.9334181 0.242163 0.242163 26.396135 26.396135 26.153972 26.153972 1.1044352 0.289142 0.289142 24.866868 24.866868 24.577726 24.577726 1.3067854 0.335439 0.335439 22.585788 22.585788 22.250349 22.250349 1.5462093 0.379180 0.379180 19.799575 19.799575 19.420395 19.420395 1.8294995 0.419999 0.419999 16.817239 16.817239 16.397240 16.397240 2.1646930 0.459170 0.459170 13.926278 13.926278 13.467108 13.467108 2.5612993 0.499030 0.499030 11.328517 11.328517 10.829487 10.829487 3.0305702 0.541710 0.541710 9.121424 9.121424 8.579714 8.579714 3.5858190 0.587221 0.587221 7.318074 7.318074 6.730853 6.730853 4.2427983 0.631851 0.631851 5.880435 5.880435 5.248584 5.248584 5.0201466 0.668271 0.668271 4.747363 4.747363 4.079092 4.079092 5.9399176 0.687822 0.687822 3.853127 3.853127 3.165305 3.165305 7.0282051 0.683938 0.683938 3.138866 3.138866 2.454929 2.454929 8.3158848 0.654778 0.654778 2.558625 2.558625 1.903847 1.903847 9.8394875 0.603728 0.603728 2.080397 2.080397 1.476669 1.476669 11.6422385 0.537757 0.537757 1.683415 1.683415 1.145658 1.145658 13.7752822 0.464873 0.464873 1.354065 1.354065 0.889193 0.889193 16.2991337 0.392018 0.392018 1.082446 1.082446 0.690428 0.690428 19.2853954 0.324062 0.324062 0.860347 0.860347 0.536284 0.536284 22.8187875 0.263738 0.263738 0.680395 0.680395 0.416657 0.416657 ============================= C3v UBD results # Total energies # With solvated electron(s) 0.00000000 # No solvated electrons -464.23228075 # VEBE (eV) -12632.40332 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.962107 (Ang) 6.330072 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.004151 0.004152 5.988111 5.988112 5.983960 5.983960 0.0885483 0.005368 0.005368 7.239343 7.239343 7.233975 7.233975 0.1047717 0.006974 0.006974 8.640461 8.640461 8.633487 8.633487 0.1239675 0.009119 0.009119 10.174292 10.174292 10.165173 10.165173 0.1466804 0.012015 0.012016 11.818285 11.818286 11.806270 11.806270 0.1735546 0.015963 0.015964 13.549210 13.549211 13.533247 13.533247 0.2053525 0.021372 0.021372 15.347523 15.347523 15.326151 15.326151 0.2429764 0.028785 0.028785 17.198553 17.198553 17.169768 17.169768 0.2874935 0.038898 0.038899 19.087876 19.087877 19.048978 19.048978 0.3401670 0.052554 0.052555 20.989444 20.989445 20.936890 20.936890 0.4024910 0.070698 0.070700 22.847614 22.847616 22.776916 22.776916 0.4762337 0.094255 0.094257 24.558832 24.558834 24.464577 24.464577 0.5634874 0.123920 0.123923 25.963838 25.963841 25.839918 25.839918 0.6667272 0.159861 0.159865 26.862111 26.862115 26.702250 26.702250 0.7888823 0.201423 0.201427 27.053164 27.053168 26.851741 26.851741 0.9334181 0.246985 0.246991 26.396189 26.396195 26.149204 26.149204 1.1044352 0.294153 0.294161 24.866931 24.866939 24.572778 24.572778 1.3067854 0.340368 0.340378 22.585857 22.585867 22.245489 22.245489 1.5462093 0.383822 0.383833 19.799649 19.799660 19.415827 19.415827 1.8294995 0.424206 0.424219 16.817314 16.817327 16.393108 16.393108 2.1646930 0.462852 0.462865 13.926351 13.926364 13.463499 13.463499 2.5612993 0.502163 0.502175 11.328587 11.328599 10.826424 10.826424 3.0305702 0.544330 0.544341 9.121487 9.121498 8.577157 8.577157 3.5858190 0.589404 0.589414 7.318127 7.318137 6.728723 6.728723 4.2427983 0.633673 0.633679 5.880476 5.880482 5.246803 5.246803 5.0201466 0.669783 0.669785 4.747385 4.747388 4.077603 4.077603 5.9399176 0.689059 0.689057 3.853129 3.853126 3.164070 3.164070 7.0282051 0.684930 0.684923 3.138846 3.138839 2.453916 2.453916 8.3158848 0.655560 0.655550 2.558586 2.558575 1.903025 1.903025 9.8394875 0.604336 0.604323 2.080343 2.080330 1.476007 1.476007 11.6422385 0.538224 0.538210 1.683355 1.683341 1.145131 1.145131 13.7752822 0.465225 0.465212 1.354003 1.353990 0.888778 0.888778 16.2991337 0.392281 0.392269 1.082387 1.082374 0.690105 0.690105 19.2853954 0.324256 0.324246 0.860294 0.860283 0.536037 0.536037 22.8187875 0.263879 0.263870 0.680349 0.680340 0.416470 0.416470 ============================= C3v LDA results # Total energies # With solvated electron(s) -463.52362833 # No solvated electrons -463.16219483 # VEBE (eV) 9.83511 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.034312 (Ang) 5.839104 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008188 0.008188 5.966954 5.966954 5.958766 5.958766 0.0885483 0.010090 0.010090 7.216997 7.216997 7.206907 7.206907 0.1047717 0.012384 0.012384 8.618545 8.618545 8.606161 8.606161 0.1239675 0.015187 0.015187 10.155212 10.155212 10.140025 10.140025 0.1466804 0.018688 0.018688 11.805213 11.805213 11.786525 11.786525 0.1735546 0.023192 0.023192 13.545893 13.545893 13.522701 13.522701 0.2053525 0.029173 0.029173 15.357905 15.357905 15.328732 15.328732 0.2429764 0.037325 0.037325 17.226285 17.226285 17.188960 17.188960 0.2874935 0.048609 0.048609 19.135903 19.135903 19.087294 19.087294 0.3401670 0.064256 0.064256 21.059967 21.059967 20.995711 20.995711 0.4024910 0.085695 0.085695 22.942763 22.942763 22.857068 22.857068 0.4762337 0.114348 0.114348 24.682058 24.682058 24.567710 24.567710 0.5634874 0.151263 0.151263 26.121385 26.121385 25.970122 25.970122 0.6667272 0.196631 0.196631 27.063247 27.063247 26.866616 26.866616 0.7888823 0.249297 0.249297 27.307905 27.307905 27.058608 27.058608 0.9334181 0.306502 0.306502 26.710504 26.710504 26.404002 26.404002 1.1044352 0.364107 0.364107 25.237117 25.237117 24.873010 24.873010 1.3067854 0.417549 0.417549 22.995127 22.995127 22.577578 22.577578 1.5462093 0.463303 0.463303 20.220012 20.220012 19.756709 19.756709 1.8294995 0.500191 0.500191 17.217291 17.217291 16.717100 16.717100 2.1646930 0.529861 0.529861 14.280592 14.280592 13.750731 13.750731 2.5612993 0.556288 0.556288 11.623748 11.623748 11.067460 11.067460 3.0305702 0.583903 0.583903 9.355881 9.355881 8.771978 8.771978 3.5858190 0.614534 0.614534 7.497159 7.497159 6.882625 6.882625 4.2427983 0.645096 0.645096 6.011779 6.011779 5.366684 5.366684 5.0201466 0.668152 0.668152 4.838216 4.838216 4.170064 4.170064 5.9399176 0.675154 0.675154 3.910012 3.910012 3.234859 3.234859 7.0282051 0.660273 0.660273 3.168141 3.168141 2.507869 2.507869 8.3158848 0.622723 0.622723 2.566814 2.566814 1.944092 1.944092 9.8394875 0.566649 0.566649 2.073957 2.073957 1.507308 1.507308 11.6422385 0.499112 0.499112 1.668171 1.668171 1.169059 1.169059 13.7752822 0.427553 0.427553 1.334690 1.334690 0.907137 0.907137 16.2991337 0.357995 0.357995 1.062237 1.062237 0.704242 0.704242 19.2853954 0.294362 0.294362 0.841317 0.841317 0.546955 0.546955 22.8187875 0.238635 0.238635 0.663556 0.663556 0.424921 0.424921 ============================= C3v BHLYP results # Total energies # With solvated electron(s) -467.27792014 # No solvated electrons -466.96119599 # VEBE (eV) 8.61850 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 12.059915 (Ang) 6.381830 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007772 0.007772 5.996499 5.996499 5.988727 5.988727 0.0885483 0.009661 0.009661 7.251135 7.251135 7.241474 7.241474 0.1047717 0.011977 0.011977 8.657043 8.657043 8.645066 8.645066 0.1239675 0.014844 0.014844 10.197514 10.197514 10.182670 10.182670 0.1466804 0.018454 0.018454 11.850529 11.850529 11.832075 11.832075 0.1735546 0.023095 0.023095 13.593428 13.593428 13.570333 13.570333 0.2053525 0.029192 0.029192 15.407221 15.407221 15.378029 15.378029 0.2429764 0.037346 0.037346 17.277710 17.277710 17.240364 17.240364 0.2874935 0.048350 0.048350 19.190753 19.190753 19.142403 19.142403 0.3401670 0.063175 0.063175 21.120242 21.120242 21.057067 21.057067 0.4024910 0.082894 0.082894 23.009882 23.009882 22.926988 22.926988 0.4762337 0.108486 0.108486 24.754525 24.754525 24.646039 24.646039 0.5634874 0.140554 0.140554 26.192031 26.192031 26.051477 26.051477 0.6667272 0.178979 0.178979 27.117706 27.117706 26.938727 26.938727 0.7888823 0.222659 0.222659 27.326326 27.326326 27.103667 27.103667 0.9334181 0.269465 0.269465 26.673258 26.673258 26.403793 26.403793 1.1044352 0.316599 0.316599 25.132850 25.132850 24.816251 24.816251 1.3067854 0.361397 0.361397 22.827208 22.827208 22.465811 22.465811 1.5462093 0.402363 0.402363 20.007138 20.007138 19.604775 19.604775 1.8294995 0.439828 0.439828 16.987026 16.987026 16.547198 16.547198 2.1646930 0.475820 0.475820 14.059575 14.059575 13.583755 13.583755 2.5612993 0.513335 0.513335 11.430467 11.430467 10.917132 10.917132 3.0305702 0.555006 0.555006 9.199123 9.199123 8.644117 8.644117 3.5858190 0.601025 0.601025 7.378714 7.378714 6.777689 6.777689 4.2427983 0.647371 0.647371 5.929952 5.929952 5.282582 5.282582 5.0201466 0.685991 0.685991 4.789832 4.789832 4.103840 4.103840 5.9399176 0.707434 0.707434 3.890842 3.890842 3.183408 3.183408 7.0282051 0.704558 0.704558 3.172805 3.172805 2.468248 2.468248 8.3158848 0.675306 0.675306 2.589017 2.589017 1.913711 1.913711 9.8394875 0.623163 0.623163 2.107194 2.107194 1.484031 1.484031 11.6422385 0.555392 0.555392 1.706597 1.706597 1.151204 1.151204 13.7752822 0.480336 0.480336 1.373751 1.373751 0.893415 0.893415 16.2991337 0.405217 0.405217 1.098892 1.098892 0.693675 0.693675 19.2853954 0.335094 0.335094 0.873897 0.873897 0.538803 0.538803 22.8187875 0.272806 0.272806 0.691428 0.691428 0.418622 0.418622 ============================= C3v B3LYP results # Total energies # With solvated electron(s) -467.61397635 # No solvated electrons -467.27313598 # VEBE (eV) 9.27474 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.674316 (Ang) 6.177779 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008376 0.008376 5.994752 5.994752 5.986377 5.986377 0.0885483 0.010380 0.010380 7.249477 7.249477 7.239097 7.239097 0.1047717 0.012824 0.012824 8.655682 8.655682 8.642858 8.642858 0.1239675 0.015835 0.015835 10.196691 10.196691 10.180856 10.180856 0.1466804 0.019610 0.019610 11.850452 11.850452 11.830842 11.830842 0.1735546 0.024459 0.024459 13.594161 13.594161 13.569702 13.569702 0.2053525 0.030841 0.030841 15.408530 15.408530 15.377689 15.377689 0.2429764 0.039410 0.039410 17.278901 17.278901 17.239491 17.239491 0.2874935 0.051042 0.051042 19.190588 19.190588 19.139546 19.139546 0.3401670 0.066825 0.066825 21.117036 21.117036 21.050211 21.050211 0.4024910 0.087966 0.087966 23.001923 23.001923 22.913957 22.913957 0.4762337 0.115586 0.115586 24.740882 24.740882 24.625296 24.625296 0.5634874 0.150386 0.150386 26.173629 26.173629 26.023243 26.023243 0.6667272 0.192244 0.192244 27.098240 27.098240 26.905996 26.905996 0.7888823 0.239886 0.239886 27.312326 27.312326 27.072440 27.072440 0.9334181 0.290795 0.290795 26.672689 26.672689 26.381894 26.381894 1.1044352 0.341588 0.341588 25.152266 25.152266 24.810678 24.810678 1.3067854 0.388923 0.388923 22.868579 22.868579 22.479656 22.479656 1.5462093 0.430711 0.430711 20.066352 20.066352 19.635641 19.635641 1.8294995 0.466960 0.466960 17.055411 17.055411 16.588451 16.588451 2.1646930 0.499773 0.499773 14.127554 14.127554 13.627781 13.627781 2.5612993 0.532602 0.532602 11.490826 11.490826 10.958224 10.958224 3.0305702 0.568709 0.568709 9.248104 9.248104 8.679395 8.679395 3.5858190 0.608760 0.608760 7.415197 7.415197 6.806437 6.806437 4.2427983 0.648927 0.648927 5.954137 5.954137 5.305210 5.305210 5.0201466 0.681289 0.681289 4.802486 4.802486 4.121197 4.121197 5.9399176 0.696738 0.696738 3.893200 3.893200 3.196462 3.196462 7.0282051 0.688714 0.688714 3.166655 3.166655 2.477941 2.477941 8.3158848 0.655745 0.655745 2.576617 2.576617 1.920872 1.920872 9.8394875 0.601648 0.601648 2.090980 2.090980 1.489333 1.489333 11.6422385 0.533648 0.533648 1.688805 1.688805 1.155157 1.155157 13.7752822 0.459747 0.459747 1.356137 1.356137 0.896390 0.896390 16.2991337 0.386685 0.386685 1.082621 1.082621 0.695937 0.695937 19.2853954 0.319049 0.319049 0.859586 0.859586 0.540537 0.540537 22.8187875 0.259316 0.259316 0.679276 0.679276 0.419960 0.419960 ============================= Molecule D3h geometry 3 -3.164190 0.000289 0.000057 7 -2.362028 0.944586 1.681088 1 -2.559353 0.512040 2.586587 1 -1.346118 0.868044 1.545091 1 -2.559241 1.943048 1.781867 7 -2.356896 -1.925491 -0.024732 1 -1.341413 -1.766536 -0.022408 1 -2.552631 -2.513974 0.788514 1 -2.552195 -2.492646 -0.853097 7 -5.263045 -0.004839 -0.000084 1 -5.640882 -0.489780 0.813834 1 -5.645080 0.940829 0.011858 1 -5.640754 -0.469016 -0.826078 7 -2.362072 0.987543 -1.656185 1 -2.559543 0.578497 -2.572510 1 -2.559128 1.988302 -1.731198 1 -1.346163 0.907359 -1.522294 3 3.164190 -0.000286 -0.000057 7 2.356900 1.925494 0.024687 1 2.552174 2.492651 0.853055 1 2.552660 2.513974 -0.788556 1 1.341415 1.766540 0.022332 7 5.263045 0.004830 0.000110 1 5.640895 0.489751 -0.813814 1 5.640746 0.469024 0.826098 1 5.645075 -0.940840 -0.011806 7 2.362053 -0.987511 1.656197 1 2.559514 -0.578452 2.572517 1 1.346147 -0.907329 1.522296 1 2.559109 -1.988268 1.731225 7 2.362043 -0.944613 -1.681079 1 2.559378 -0.512089 -2.586587 1 2.559256 -1.943077 -1.781831 1 1.346131 -0.868063 -1.545102 ============================= D3h RHF results # Total energies # With solvated electron(s) -464.53177369 # No solvated electrons -464.27131330 # VEBE (eV) 7.08749 # Umax (Bohr) 13.281388 (Ang) 7.028205 Umax_fit (Bohr) 13.273389 (Ang) 7.023972 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.006697 0.006697 5.952992 5.952992 5.946296 5.946296 0.0885483 0.008411 0.008411 7.195144 7.195144 7.186733 7.186733 0.1047717 0.010542 0.010542 8.585357 8.585357 8.574815 8.574815 0.1239675 0.013207 0.013207 10.106483 10.106483 10.093276 10.093276 0.1466804 0.016569 0.016569 11.736305 11.736305 11.719736 11.719736 0.1735546 0.020862 0.020862 13.452435 13.452435 13.431573 13.431573 0.2053525 0.026411 0.026411 15.236904 15.236904 15.210493 15.210493 0.2429764 0.033657 0.033657 17.077568 17.077568 17.043911 17.043911 0.2874935 0.043180 0.043180 18.963596 18.963596 18.920416 18.920416 0.3401670 0.055690 0.055690 20.873442 20.873442 20.817752 20.817752 0.4024910 0.071998 0.071998 22.756209 22.756209 22.684211 22.684211 0.4762337 0.092917 0.092917 24.511905 24.511905 24.418988 24.418988 0.5634874 0.119104 0.119104 25.981536 25.981536 25.862432 25.862432 0.6667272 0.150858 0.150858 26.959668 26.959668 26.808810 26.808810 0.7888823 0.187908 0.187908 27.235560 27.235560 27.047652 27.047652 0.9334181 0.229260 0.229260 26.655371 26.655371 26.426111 26.426111 1.1044352 0.273224 0.273224 25.183532 25.183532 24.910308 24.910308 1.3067854 0.317772 0.317772 22.934369 22.934369 22.616597 22.616597 1.5462093 0.361367 0.361367 20.153518 20.153518 19.792151 19.792151 1.8294995 0.403981 0.403981 17.152464 17.152464 16.748483 16.748483 2.1646930 0.447507 0.447507 14.224829 14.224829 13.777322 13.777322 2.5612993 0.494900 0.494900 11.582073 11.582073 11.087173 11.087173 3.0305702 0.548276 0.548276 9.331668 9.331668 8.783392 8.783392 3.5858190 0.607055 0.607055 7.493435 7.493435 6.886380 6.886380 4.2427983 0.666929 0.666929 6.031942 6.031942 5.365013 5.365013 5.0201466 0.720075 0.720075 4.885639 4.885639 4.165564 4.165564 5.9399176 0.756867 0.756867 3.986443 3.986443 3.229576 3.229576 7.0282051 0.768860 0.768860 3.271854 3.271854 2.502994 2.502994 8.3158848 0.751827 0.751827 2.691915 2.691915 1.940088 1.940088 9.8394875 0.707224 0.707224 2.211404 2.211404 1.504180 1.504180 11.6422385 0.641366 0.641366 1.807962 1.807962 1.166596 1.166596 13.7752822 0.563006 0.563006 1.468085 1.468085 0.905079 0.905079 16.2991337 0.480741 0.480741 1.183135 1.183135 0.702394 0.702394 19.2853954 0.401317 0.401317 0.946542 0.946542 0.545225 0.545225 22.8187875 0.329053 0.329053 0.752352 0.752352 0.423299 0.423299 ============================= D3h UHF results # Total energies # With solvated electron(s) -464.53894411 # No solvated electrons -464.27131330 # VEBE (eV) 7.28261 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.656171 (Ang) 5.639001 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007258 0.007258 5.953554 5.953554 5.946296 5.946296 0.0885483 0.009181 0.009181 7.195914 7.195914 7.186733 7.186733 0.1047717 0.011597 0.011597 8.586412 8.586412 8.574815 8.574815 0.1239675 0.014640 0.014641 10.107916 10.107917 10.093276 10.093276 0.1466804 0.018493 0.018494 11.738229 11.738230 11.719736 11.719736 0.1735546 0.023405 0.023406 13.454978 13.454979 13.431573 13.431573 0.2053525 0.029709 0.029711 15.240202 15.240204 15.210493 15.210493 0.2429764 0.037847 0.037848 17.081758 17.081759 17.043911 17.043911 0.2874935 0.048384 0.048385 18.968800 18.968801 18.920416 18.920416 0.3401670 0.062013 0.062015 20.879765 20.879767 20.817752 20.817752 0.4024910 0.079538 0.079540 22.763749 22.763751 22.684211 22.684211 0.4762337 0.101796 0.101799 24.520784 24.520787 24.418988 24.418988 0.5634874 0.129544 0.129547 25.991976 25.991979 25.862432 25.862432 0.6667272 0.163281 0.163284 26.972091 26.972094 26.808810 26.808810 0.7888823 0.203050 0.203054 27.250702 27.250706 27.047652 27.047652 0.9334181 0.248265 0.248269 26.674376 26.674380 26.426111 26.426111 1.1044352 0.297674 0.297679 25.207982 25.207987 24.910308 24.910308 1.3067854 0.349609 0.349614 22.966206 22.966211 22.616597 22.616597 1.5462093 0.402589 0.402594 20.194740 20.194745 19.792151 19.792151 1.8294995 0.456024 0.456030 17.204507 17.204513 16.748483 16.748483 2.1646930 0.510296 0.510301 14.287618 14.287623 13.777322 13.777322 2.5612993 0.565810 0.565815 11.652983 11.652988 11.087173 11.087173 3.0305702 0.621460 0.621463 9.404852 9.404855 8.783392 8.783392 3.5858190 0.673610 0.673613 7.559990 7.559993 6.886380 6.886380 4.2427983 0.716262 0.716263 6.081275 6.081276 5.365013 5.365013 5.0201466 0.742353 0.742352 4.907917 4.907916 4.165564 4.165564 5.9399176 0.745845 0.745842 3.975421 3.975418 3.229576 3.229576 7.0282051 0.723888 0.723884 3.226883 3.226879 2.502994 2.502994 8.3158848 0.678014 0.678008 2.618101 2.618096 1.940088 1.940088 9.8394875 0.613670 0.613664 2.117851 2.117845 1.504180 1.504180 11.6422385 0.538440 0.538434 1.705035 1.705029 1.166596 1.166596 13.7752822 0.459917 0.459911 1.364996 1.364990 0.905079 0.905079 16.2991337 0.384195 0.384190 1.086589 1.086583 0.702394 0.702394 19.2853954 0.315256 0.315251 0.860481 0.860476 0.545225 0.545225 22.8187875 0.255099 0.255096 0.678398 0.678394 0.423299 0.423299 ============================= D3h CCSD results # Total energies # With solvated electron(s) -466.11438685 # No solvated electrons -465.81098983 # VEBE (eV) 8.25585 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.681334 (Ang) 6.181493 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007233 0.007233 5.954986 5.954986 5.947753 5.947753 0.0885483 0.009044 0.009044 7.196806 7.196806 7.187762 7.187762 0.1047717 0.011283 0.011283 8.586045 8.586045 8.574763 8.574763 0.1239675 0.014069 0.014069 10.105089 10.105089 10.091020 10.091020 0.1466804 0.017579 0.017579 11.731024 11.731024 11.713445 11.713445 0.1735546 0.022071 0.022071 13.440472 13.440472 13.418401 13.418401 0.2053525 0.027921 0.027921 15.214153 15.214153 15.186232 15.186232 0.2429764 0.035648 0.035648 17.038338 17.038338 17.002690 17.002690 0.2874935 0.045948 0.045948 18.900548 18.900548 18.854600 18.854600 0.3401670 0.059698 0.059698 20.778000 20.778000 20.718302 20.718302 0.4024910 0.077914 0.077914 22.619783 22.619783 22.541869 22.541869 0.4762337 0.101638 0.101638 24.328206 24.328206 24.226568 24.226568 0.5634874 0.131737 0.131737 25.749901 25.749901 25.618164 25.618164 0.6667272 0.168621 0.168621 26.688451 26.688451 26.519830 26.519830 0.7888823 0.211939 0.211939 26.943667 26.943667 26.731728 26.731728 0.9334181 0.260331 0.260331 26.369852 26.369852 26.109521 26.109521 1.1044352 0.311389 0.311389 24.932747 24.932747 24.621358 24.621358 1.3067854 0.362075 0.362075 22.739197 22.739197 22.377122 22.377122 1.5462093 0.409750 0.409750 20.021156 20.021156 19.611406 19.611406 1.8294995 0.453502 0.453502 17.076299 17.076299 16.622797 16.622797 2.1646930 0.494797 0.494797 14.189834 14.189834 13.695037 13.695037 2.5612993 0.536544 0.536544 11.571582 11.571582 11.035038 11.035038 3.0305702 0.580869 0.580869 9.331529 9.331529 8.750660 8.750660 3.5858190 0.627026 0.627026 7.492757 7.492757 6.865731 6.865731 4.2427983 0.670587 0.670587 6.022365 6.022365 5.351778 5.351778 5.0201466 0.704230 0.704230 4.861021 4.861021 4.156791 4.156791 5.9399176 0.719942 0.719942 3.943397 3.943397 3.223455 3.223455 7.0282051 0.711923 0.711923 3.210419 3.210419 2.498496 2.498496 8.3158848 0.678848 0.678848 2.615513 2.615513 1.936666 1.936666 9.8394875 0.624279 0.624279 2.125816 2.125816 1.501537 1.501537 11.6422385 0.555160 0.555160 1.719704 1.719704 1.164544 1.164544 13.7752822 0.479433 0.479433 1.382915 1.382915 0.903482 0.903482 16.2991337 0.404019 0.404019 1.105168 1.105168 0.701149 0.701149 19.2853954 0.333804 0.333804 0.878058 0.878058 0.544254 0.544254 22.8187875 0.271540 0.271540 0.694083 0.694083 0.422543 0.422543 ============================= D3h BD results # Total energies # With solvated electron(s) 0.00000000 # No solvated electrons 0.00000000 # VEBE (eV) 0.00000 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.671402 (Ang) 6.176238 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.007277 0.007277 5.953307 5.953307 5.946030 5.946030 0.0885483 0.009100 0.009100 7.194930 7.194930 7.185829 7.185829 0.1047717 0.011355 0.011355 8.584036 8.584036 8.572681 8.572681 0.1239675 0.014162 0.014162 10.103054 10.103054 10.088892 10.088892 0.1466804 0.017699 0.017699 11.729118 11.729118 11.711419 11.711419 0.1735546 0.022228 0.022228 13.438891 13.438891 13.416663 13.416663 0.2053525 0.028125 0.028125 15.213115 15.213115 15.184990 15.184990 0.2429764 0.035913 0.035913 17.038054 17.038054 17.002141 17.002141 0.2874935 0.046295 0.046295 18.901186 18.901186 18.854891 18.854891 0.3401670 0.060147 0.060147 20.779645 20.779645 20.719498 20.719498 0.4024910 0.078488 0.078488 22.622420 22.622420 22.543932 22.543932 0.4762337 0.102357 0.102357 24.331727 24.331727 24.229370 24.229370 0.5634874 0.132613 0.132613 25.754145 25.754145 25.621532 25.621532 0.6667272 0.169649 0.169649 26.693243 26.693243 26.523594 26.523594 0.7888823 0.213095 0.213095 26.948835 26.948835 26.735740 26.735740 0.9334181 0.261564 0.261564 26.375219 26.375219 26.113655 26.113655 1.1044352 0.312636 0.312636 24.938127 24.938127 24.625491 24.625491 1.3067854 0.363272 0.363272 22.744416 22.744416 22.381144 22.381144 1.5462093 0.410854 0.410854 20.026076 20.026076 19.615222 19.615222 1.8294995 0.454511 0.454511 17.080833 17.080833 16.626322 16.626322 2.1646930 0.495756 0.495756 14.193949 14.193949 13.698193 13.698193 2.5612993 0.537528 0.537528 11.575311 11.575311 11.037783 11.037783 3.0305702 0.581961 0.581961 9.334957 9.334957 8.752996 8.752996 3.5858190 0.628282 0.628282 7.495983 7.495983 6.867701 6.867701 4.2427983 0.672006 0.672006 6.025441 6.025441 5.353435 5.353435 5.0201466 0.705742 0.705742 4.863924 4.863924 4.158181 4.158181 5.9399176 0.721419 0.721419 3.946031 3.946031 3.224612 3.224612 7.0282051 0.713218 0.713218 3.212665 3.212665 2.499448 2.499448 8.3158848 0.679845 0.679845 2.617285 2.617285 1.937440 1.937440 9.8394875 0.624930 0.624930 2.127090 2.127090 1.502160 1.502160 11.6422385 0.555489 0.555489 1.720530 1.720530 1.165041 1.165041 13.7752822 0.479509 0.479509 1.383385 1.383385 0.903876 0.903876 16.2991337 0.403926 0.403926 1.105386 1.105386 0.701460 0.701460 19.2853954 0.333617 0.333617 0.878116 0.878116 0.544499 0.544499 22.8187875 0.271316 0.271316 0.694052 0.694052 0.422735 0.422735 ============================= D3h LDA results # Total energies # With solvated electron(s) -463.55554676 # No solvated electrons -463.19368539 # VEBE (eV) 9.84675 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 10.743683 (Ang) 5.685310 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008499 0.008499 5.933184 5.933184 5.924685 5.924685 0.0885483 0.010530 0.010530 7.173788 7.173788 7.163258 7.163258 0.1047717 0.013003 0.013003 8.563480 8.563480 8.550477 8.550477 0.1239675 0.016040 0.016040 10.085442 10.085442 10.069402 10.069402 0.1466804 0.019835 0.019835 11.717533 11.717533 11.697698 11.697698 0.1735546 0.024690 0.024690 13.436933 13.436933 13.412243 13.412243 0.2053525 0.031061 0.031061 15.224514 15.224514 15.193453 15.193453 0.2429764 0.039612 0.039612 17.066174 17.066174 17.026562 17.026562 0.2874935 0.051257 0.051257 18.948608 18.948608 18.897351 18.897351 0.3401670 0.067181 0.067181 20.848144 20.848144 20.780963 20.780963 0.4024910 0.088789 0.088789 22.713635 22.713635 22.624846 22.624846 0.4762337 0.117551 0.117551 24.448573 24.448573 24.331022 24.331022 0.5634874 0.154697 0.154697 25.902337 25.902337 25.747640 25.747640 0.6667272 0.200783 0.200783 26.881683 26.881683 26.680900 26.680900 0.7888823 0.255200 0.255200 27.187672 27.187672 26.932472 26.932472 0.9334181 0.315769 0.315769 26.671518 26.671518 26.355749 26.355749 1.1044352 0.378651 0.378651 25.290606 25.290606 24.911955 24.911955 1.3067854 0.438901 0.438901 23.139717 23.139717 22.700816 22.700816 1.5462093 0.491900 0.491900 20.439236 20.439236 19.947336 19.947336 1.8294995 0.535370 0.535370 17.481322 17.481322 16.945952 16.945952 2.1646930 0.570753 0.570753 14.555051 14.555051 13.984298 13.984298 2.5612993 0.602460 0.602460 11.881382 11.881382 11.278922 11.278922 3.0305702 0.634861 0.634861 9.582507 9.582507 8.947646 8.947646 3.5858190 0.668923 0.668923 7.689531 7.689531 7.020608 7.020608 4.2427983 0.700751 0.700751 6.172348 6.172348 5.471597 5.471597 5.0201466 0.722783 0.722783 4.971313 4.971313 4.248530 4.248530 5.9399176 0.726910 0.726910 4.020122 4.020122 3.293212 3.293212 7.0282051 0.707909 0.707909 3.259253 3.259253 2.551344 2.551344 8.3158848 0.665508 0.665508 2.642188 2.642188 1.976680 1.976680 9.8394875 0.604215 0.604215 2.136102 2.136102 1.531887 1.531887 11.6422385 0.531358 0.531358 1.718992 1.718992 1.187634 1.187634 13.7752822 0.454620 0.454620 1.375730 1.375730 0.921110 0.921110 16.2991337 0.380247 0.380247 1.094898 1.094898 0.714652 0.714652 19.2853954 0.312334 0.312334 0.866960 0.866960 0.554626 0.554626 22.8187875 0.252954 0.252954 0.683481 0.683481 0.430527 0.430527 ============================= D3h BHLYP results # Total energies # With solvated electron(s) -467.31051628 # No solvated electrons -466.99403265 # VEBE (eV) 8.61196 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.769213 (Ang) 6.227997 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008351 0.008351 5.959980 5.959980 5.951629 5.951629 0.0885483 0.010429 0.010429 7.204550 7.204550 7.194121 7.194121 0.1047717 0.012992 0.012992 8.597894 8.597894 8.584902 8.584902 0.1239675 0.016178 0.016178 10.122904 10.122904 10.106726 10.106726 0.1466804 0.020186 0.020186 11.757264 11.757264 11.737078 11.737078 0.1735546 0.025317 0.025317 13.478251 13.478251 13.452934 13.452934 0.2053525 0.031993 0.031993 15.267239 15.267239 15.235246 15.235246 0.2429764 0.040807 0.040807 17.111083 17.111083 17.070276 17.070276 0.2874935 0.052539 0.052539 18.997703 18.997703 18.945164 18.945164 0.3401670 0.068150 0.068150 20.904361 20.904361 20.836211 20.836211 0.4024910 0.088710 0.088710 22.779561 22.779561 22.690851 22.690851 0.4762337 0.115253 0.115253 24.524020 24.524020 24.408767 24.408767 0.5634874 0.148511 0.148511 25.981366 25.981366 25.832855 25.832855 0.6667272 0.188602 0.188602 26.950705 26.950705 26.762103 26.762103 0.7888823 0.234741 0.234741 27.226631 27.226631 26.991890 26.991890 0.9334181 0.285089 0.285089 26.659092 26.659092 26.374003 26.374003 1.1044352 0.336889 0.336889 25.212096 25.212096 24.875207 24.875207 1.3067854 0.387031 0.387031 22.994135 22.994135 22.607104 22.607104 1.5462093 0.433140 0.433140 20.241528 20.241528 19.808388 19.808388 1.8294995 0.474845 0.474845 17.257615 17.257615 16.782770 16.782770 2.1646930 0.514308 0.514308 14.333181 14.333181 13.818873 13.818873 2.5612993 0.555162 0.555162 11.682403 11.682403 11.127241 11.127241 3.0305702 0.600075 0.600075 9.417596 9.417596 8.817521 8.817521 3.5858190 0.648376 0.648376 7.561959 7.561959 6.913583 6.913583 4.2427983 0.695111 0.695111 6.081040 6.081040 5.385928 5.385928 5.0201466 0.731992 0.731992 4.913231 4.913231 4.181239 4.181239 5.9399176 0.750005 0.750005 3.991064 3.991064 3.241059 3.241059 7.0282051 0.742708 0.742708 3.253974 3.253974 2.511266 2.511266 8.3158848 0.708656 0.708656 2.654665 2.654665 1.946009 1.946009 9.8394875 0.651726 0.651726 2.160165 2.160165 1.508439 1.508439 11.6422385 0.579395 0.579395 1.749086 1.749086 1.169690 1.169690 13.7752822 0.500135 0.500135 1.407487 1.407487 0.907352 0.907352 16.2991337 0.421263 0.421263 1.125341 1.125341 0.704077 0.704077 19.2853954 0.347903 0.347903 0.894383 0.894383 0.546480 0.546480 22.8187875 0.282913 0.282913 0.707152 0.707152 0.424239 0.424239 ============================= D3h B3LYP results # Total energies # With solvated electron(s) -467.65945581 # No solvated electrons -467.31959981 # VEBE (eV) 9.24795 # Umax (Bohr) 11.224822 (Ang) 5.939918 Umax_fit (Bohr) 11.467600 (Ang) 6.068390 # u DeltaEDR-Alpha DeltaEDR-Beta AnionEDR-Alpha AnionEDR-Beta NeutralEDR-Alpha NeutralEDR-Beta 0.0748369 0.008787 0.008787 5.958386 5.958386 5.949599 5.949599 0.0885483 0.010937 0.010937 7.203065 7.203065 7.192127 7.192127 0.1047717 0.013575 0.013575 8.596718 8.596718 8.583144 8.583144 0.1239675 0.016836 0.016836 10.122264 10.122264 10.105428 10.105428 0.1466804 0.020926 0.020926 11.757340 11.757340 11.736414 11.736414 0.1735546 0.026154 0.026154 13.479060 13.479060 13.452906 13.452906 0.2053525 0.032971 0.032971 15.268471 15.268471 15.235500 15.235500 0.2429764 0.042012 0.042012 17.111933 17.111933 17.069921 17.069921 0.2874935 0.054124 0.054124 18.996773 18.996773 18.942649 18.942649 0.3401670 0.070365 0.070365 20.899750 20.899750 20.829385 20.829385 0.4024910 0.091931 0.091931 22.769286 22.769286 22.677355 22.677355 0.4762337 0.119985 0.119985 24.506830 24.506830 24.386845 24.386845 0.5634874 0.155372 0.155372 25.957861 25.957861 25.802489 25.802489 0.6667272 0.198256 0.198256 26.924332 26.924332 26.726076 26.726076 0.7888823 0.247773 0.247773 27.203887 27.203887 26.956114 26.956114 0.9334181 0.301839 0.301839 26.648304 26.648304 26.346465 26.346465 1.1044352 0.357266 0.357266 25.220695 25.220695 24.863429 24.863429 1.3067854 0.410365 0.410365 23.025383 23.025383 22.615018 22.615018 1.5462093 0.458125 0.458125 20.292542 20.292542 19.834417 19.834417 1.8294995 0.499686 0.499686 17.320305 17.320305 16.820619 16.820619 2.1646930 0.537106 0.537106 14.397759 14.397759 13.860653 13.860653 2.5612993 0.574379 0.574379 11.741070 11.741070 11.166691 11.166691 3.0305702 0.614807 0.614807 9.466161 9.466161 8.851354 8.851354 3.5858190 0.658279 0.658279 7.599218 7.599218 6.940939 6.940939 4.2427983 0.700127 0.700127 6.107353 6.107353 5.407225 5.407225 5.0201466 0.732188 0.732188 4.929553 4.929553 4.197364 4.197364 5.9399176 0.745643 0.745643 3.998655 3.998655 3.253012 3.253012 7.0282051 0.734396 0.734396 3.254400 3.254400 2.520004 2.520004 8.3158848 0.697379 0.697379 2.649746 2.649746 1.952366 1.952366 9.8394875 0.638702 0.638702 2.151779 2.151779 1.513077 1.513077 11.6422385 0.565831 0.565831 1.738930 1.738930 1.173099 1.173099 13.7752822 0.487025 0.487025 1.396901 1.396901 0.909877 0.909877 16.2991337 0.409283 0.409283 1.115244 1.115244 0.705960 0.705960 19.2853954 0.337412 0.337412 0.885304 0.885304 0.547891 0.547891 22.8187875 0.274015 0.274015 0.699318 0.699318 0.425303 0.425303 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 6 Geometry, , and EDR(x;u) Three coalescing bipolarons in an ammonia cavity Representative Gaussian input file for CAS(6,12) calculation: %chk=cavity-CAS612.chk %mem=20GB %nprocshared=6 %subst l301 /home/bjanesko/projects/EDR2/exe-dir/ %subst l401 /home/bjanesko/projects/EDR2/exe-dir/ %subst l502 /home/bjanesko/projects/EDR2/exe-dir/ %subst l608 /home/bjanesko/projects/EDR2/exe-dir/ #P NoSymm Geom=NoCrowd GenECP Charge IOp(3/33=3,6/33=3) IOp(3/80=-1000000000,3/163=0140050035) CASSCF(6,12) SCF(Tight) Density=Current Guess=Core ExtraLink=l608 test -6 1 H-Bq 0.0 0.0 1.14 H-Bq 0.0 0.0 2.27 H-Bq 0.0 0.0 3.41 H-Bq 0.0 0.0 4.55 H-Bq 0.0 0.0 5.69 H-Bq 0.0 0.0 6.83 H-Bq 0.0 0.0 7.96 H-Bq 0.0 0.0 9.10 H-Bq 0.0 0.0 10.24 H-Bq 0.0 0.0 11.37 H-Bq 0.0 0.0 12.51 H-Bq 0.0 0.0 13.65 H-Bq 0.0 0.0 14.79 H-Bq 0.0 0.0 15.92 H-Bq 0.0 0.0 17.06 N -2.265000 2.285000 0.000000 N 2.285000 2.285000 0.000000 N 2.285000 -2.265000 0.000000 N -2.265000 -2.265000 0.000000 N -2.265000 2.285000 4.550000 N 2.285000 2.285000 4.550000 N 2.285000 -2.265000 4.550000 N -2.265000 -2.265000 4.550000 N -2.265000 2.285000 9.100000 N 2.285000 2.285000 9.100000 N 2.285000 -2.265000 9.100000 N -2.265000 -2.265000 9.100000 N -2.265000 2.285000 13.650000 N 2.285000 2.285000 13.650000 N 2.285000 -2.265000 13.650000 N -2.265000 -2.265000 13.650000 N -2.265000 2.285000 18.200000 N 2.285000 2.285000 18.200000 N 2.285000 -2.265000 18.200000 N -2.265000 -2.265000 18.200000 -2.275000 2.275000 0.000000 -0.804000 2.275000 2.275000 0.000000 -0.804000 2.275000 -2.275000 0.000000 -0.804000 -2.275000 -2.275000 0.000000 -0.804000 -1.267707 2.439809 0.000000 0.268000 -2.439809 1.267707 0.000000 0.268000 1.267707 2.439809 0.000000 0.268000 2.439809 1.267707 0.000000 0.268000 2.439809 -1.267707 0.000000 0.268000 1.267707 -2.439809 0.000000 0.268000 -1.267707 -2.439809 0.000000 0.268000 -2.439809 -1.267707 0.000000 0.268000 -2.662979 2.662860 0.860720 0.268000 2.662860 2.662979 -0.860720 0.268000 2.662979 -2.662860 0.860720 0.268000 -2.662860 -2.662979 -0.860720 0.268000 -2.275000 2.275000 4.550000 -0.804000 2.275000 2.275000 4.550000 -0.804000 2.275000 -2.275000 4.550000 -0.804000 -2.275000 -2.275000 4.550000 -0.804000 -1.267707 2.439809 4.550000 0.268000 -2.439809 1.267707 4.550000 0.268000 1.267707 2.439809 4.550000 0.268000 2.439809 1.267707 4.550000 0.268000 2.439809 -1.267707 4.550000 0.268000 1.267707 -2.439809 4.550000 0.268000 -1.267707 -2.439809 4.550000 0.268000 -2.439809 -1.267707 4.550000 0.268000 -2.662979 2.662860 5.410720 0.268000 2.662860 2.662979 3.689280 0.268000 2.662979 -2.662860 5.410720 0.268000 -2.662860 -2.662979 3.689280 0.268000 -2.275000 2.275000 9.100000 -0.804000 2.275000 2.275000 9.100000 -0.804000 2.275000 -2.275000 9.100000 -0.804000 -2.275000 -2.275000 9.100000 -0.804000 -1.267707 2.439809 9.100000 0.268000 -2.439809 1.267707 9.100000 0.268000 1.267707 2.439809 9.100000 0.268000 2.439809 1.267707 9.100000 0.268000 2.439809 -1.267707 9.100000 0.268000 1.267707 -2.439809 9.100000 0.268000 -1.267707 -2.439809 9.100000 0.268000 -2.439809 -1.267707 9.100000 0.268000 -2.662979 2.662860 9.960720 0.268000 2.662860 2.662979 8.239280 0.268000 2.662979 -2.662860 9.960720 0.268000 -2.662860 -2.662979 8.239280 0.268000 -2.275000 2.275000 13.650000 -0.804000 2.275000 2.275000 13.650000 -0.804000 2.275000 -2.275000 13.650000 -0.804000 -2.275000 -2.275000 13.650000 -0.804000 -1.267707 2.439809 13.650000 0.268000 -2.439809 1.267707 13.650000 0.268000 1.267707 2.439809 13.650000 0.268000 2.439809 1.267707 13.650000 0.268000 2.439809 -1.267707 13.650000 0.268000 1.267707 -2.439809 13.650000 0.268000 -1.267707 -2.439809 13.650000 0.268000 -2.439809 -1.267707 13.650000 0.268000 -2.662979 2.662860 14.510720 0.268000 2.662860 2.662979 12.789280 0.268000 2.662979 -2.662860 14.510720 0.268000 -2.662860 -2.662979 12.789280 0.268000 -2.275000 2.275000 18.200000 -0.804000 2.275000 2.275000 18.200000 -0.804000 2.275000 -2.275000 18.200000 -0.804000 -2.275000 -2.275000 18.200000 -0.804000 -1.267707 2.439809 18.200000 0.268000 -2.439809 1.267707 18.200000 0.268000 1.267707 2.439809 18.200000 0.268000 2.439809 1.267707 18.200000 0.268000 2.439809 -1.267707 18.200000 0.268000 1.267707 -2.439809 18.200000 0.268000 -1.267707 -2.439809 18.200000 0.268000 -2.439809 -1.267707 18.200000 0.268000 -2.662979 2.662860 19.060720 0.268000 2.662860 2.662979 17.339280 0.268000 2.662979 -2.662860 19.060720 0.268000 -2.662860 -2.662979 17.339280 0.268000 H 0 s 1.0 0.5 1.0 s 1.0 0.1 1.0 **** N 0 **** N 0 N-potential 0 7 S component 1 2 0.45 1.60 6400 The following tables give x, rho(x), and EDR(x;u_i) for the following u_i: Exponent 1 0.14142136E+00 2 0.16733201E+00 3 0.19798990E+00 4 0.23426481E+00 5 0.27718586E+00 6 0.32797073E+00 7 0.38806020E+00 8 0.45915902E+00 9 0.54328428E+00 10 0.64282263E+00 11 0.76059799E+00 12 0.89995168E+00 13 0.10648372E+01 14 0.12599324E+01 15 0.14907721E+01 16 0.17639053E+01 17 0.20870809E+01 18 0.24694674E+01 19 0.29219133E+01 20 0.34572544E+01 21 0.40906786E+01 22 0.48401561E+01 23 0.57269500E+01 24 0.67762186E+01 25 0.80177300E+01 26 0.94867060E+01 27 0.11224822E+02 28 0.13281388E+02 29 0.15714751E+02 30 0.18593944E+02 31 0.22000651E+02 32 0.26031521E+02 33 0.30800911E+02 34 0.36444130E+02 35 0.43121276E+02 ============================= # CAS612 # x rho(x) EDR(x;u1) EDR(x;u2)... -0.82284241E+01 0.11448704E-10 0.72744812E-06 0.94318065E-06 0.12264706E-05 0.16013552E-05 0.21026961E-05 0.27827445E-05 0.37228562E-05 0.50552474E-05 0.70051495E-05 0.99763276E-05 0.14733461E-04 0.22812535E-04 0.37497315E-04 0.66272745E-04 0.12728574E-03 0.26686758E-03 0.60686757E-03 0.14647469E-02 0.36113496E-02 0.86450451E-02 0.19075423E-01 0.37312930E-01 0.63558264E-01 0.94426440E-01 0.12399330E+00 0.14639013E+00 0.15793480E+00 0.15791353E+00 0.14818650E+00 0.13209036E+00 0.11316034E+00 -0.68457086E+01 0.24113211E-08 0.10500562E-04 0.13585401E-04 0.17612908E-04 0.22900308E-04 0.29894491E-04 0.39242053E-04 0.51908616E-04 0.69389406E-04 0.94094273E-04 0.13007763E-03 0.18447436E-03 0.27043181E-03 0.41331159E-03 0.66419678E-03 0.11297679E-02 0.20376605E-02 0.38710971E-02 0.76057715E-02 0.14986347E-01 0.28483696E-01 0.50314667E-01 0.80523324E-01 0.11562588E+00 0.14947979E+00 0.17582879E+00 0.19050702E+00 0.19228963E+00 0.18263416E+00 0.16478556E+00 0.14261596E+00 0.11955536E+00 -0.56857091E+01 0.11822002E-06 0.73234930E-04 0.94600874E-04 0.12237687E-03 0.15862692E-03 0.20619011E-03 0.26905390E-03 0.35296225E-03 0.46643800E-03 0.62255439E-03 0.84209303E-03 0.11593209E-02 0.16327973E-02 0.23659130E-02 0.35460687E-02 0.55179840E-02 0.89123600E-02 0.14837852E-01 0.25059605E-01 0.41877580E-01 0.67251574E-01 0.10114362E+00 0.14018537E+00 0.17822151E+00 0.20867294E+00 0.22687317E+00 0.23105912E+00 0.22219836E+00 0.20324816E+00 0.17816720E+00 0.15088799E+00 0.12449333E+00 -0.47051199E+01 0.20716247E-05 0.30567334E-03 0.39439150E-03 0.50935831E-03 0.65873680E-03 0.85353884E-03 0.11088511E-02 0.14457437E-02 0.18943268E-02 0.24987737E-02 0.33257574E-02 0.44788473E-02 0.61232689E-02 0.85282627E-02 0.12137553E-01 0.17678361E-01 0.26302264E-01 0.39684833E-01 0.59869699E-01 0.88536160E-01 0.12563348E+00 0.16811216E+00 0.21006206E+00 0.24469562E+00 0.26679599E+00 0.27399368E+00 0.26671025E+00 0.24748742E+00 0.22014396E+00 0.18887259E+00 0.15739096E+00 0.12833416E+00 -0.38705032E+01 0.17373464E-04 0.88326452E-03 0.11386232E-02 0.14687364E-02 0.18962235E-02 0.24511205E-02 0.31737400E-02 0.41189191E-02 0.53624853E-02 0.70113042E-02 0.92191310E-02 0.12211760E-01 0.16326564E-01 0.22072565E-01 0.30214362E-01 0.41867123E-01 0.58541594E-01 0.81986043E-01 0.11360337E+00 0.15337295E+00 0.19870603E+00 0.24420804E+00 0.28309015E+00 0.30955815E+00 0.32049573E+00 0.31568828E+00 0.29718649E+00 0.26851284E+00 0.23388327E+00 0.19743388E+00 0.16253584E+00 0.13135990E+00 -0.31557290E+01 0.85349294E-04 0.19544429E-02 0.25178115E-02 0.32447643E-02 0.41837415E-02 0.53982541E-02 0.69721109E-02 0.90168129E-02 0.11682197E-01 0.15171959E-01 0.19766414E-01 0.25855557E-01 0.33985305E-01 0.44916289E-01 0.59681543E-01 0.79596262E-01 0.10611440E+00 0.14038206E+00 0.18241742E+00 0.23013972E+00 0.27887830E+00 0.32213473E+00 0.35362198E+00 0.36930515E+00 0.36814062E+00 0.35159610E+00 0.32281007E+00 0.28585077E+00 0.24504308E+00 0.20431607E+00 0.16665231E+00 0.13378531E+00 -0.25401548E+01 0.28312187E-03 0.35551138E-02 0.45775367E-02 0.58949709E-02 0.75932951E-02 0.97839579E-02 0.12611994E-01 0.16266795E-01 0.20996647E-01 0.27128345E-01 0.35093232E-01 0.45460252E-01 0.58973212E-01 0.76579845E-01 0.99418563E-01 0.12869289E+00 0.16533466E+00 0.20939564E+00 0.25926772E+00 0.31109045E+00 0.35895016E+00 0.39631216E+00 0.41813343E+00 0.42224499E+00 0.40931650E+00 0.38201640E+00 0.34417030E+00 0.30011962E+00 0.25414259E+00 0.20990080E+00 0.16999594E+00 0.13577065E+00 -0.20073106E+01 0.70164091E-03 0.55909941E-02 0.71960413E-02 0.92619123E-02 0.11920928E-01 0.15343372E-01 0.19748303E-01 0.25417272E-01 0.32711485E-01 0.42092588E-01 0.54146136E-01 0.69603806E-01 0.89353462E-01 0.11441226E+00 0.14581652E+00 0.18436400E+00 0.23016219E+00 0.28202001E+00 0.33686679E+00 0.38957903E+00 0.43373444E+00 0.46339640E+00 0.47498163E+00 0.46796563E+00 0.44432357E+00 0.40755658E+00 0.36192365E+00 0.31188918E+00 0.26161520E+00 0.21448730E+00 0.17275844E+00 0.13743206E+00 -0.15439356E+01 0.13963610E-02 0.78809229E-02 0.10140061E-01 0.13045186E-01 0.16779687E-01 0.21577909E-01 0.27738353E-01 0.35639410E-01 0.45757213E-01 0.58683958E-01 0.75142427E-01 0.95987273E-01 0.12217441E+00 0.15466660E+00 0.19423210E+00 0.24110075E+00 0.29448652E+00 0.35206432E+00 0.40960756E+00 0.46118222E+00 0.50032085E+00 0.52194062E+00 0.52383376E+00 0.50680510E+00 0.47379966E+00 0.42890923E+00 0.37668347E+00 0.32163861E+00 0.26780096E+00 0.21829819E+00 0.17507594E+00 0.13884835E+00 -0.11392637E+01 0.23494461E-02 0.10215510E-01 0.13140244E-01 0.16898382E-01 0.21724207E-01 0.27915256E-01 0.35847240E-01 0.45990593E-01 0.58926984E-01 0.75361918E-01 0.96125607E-01 0.12214780E+00 0.15438333E+00 0.19365693E+00 0.24039797E+00 0.29425851E+00 0.35365265E+00 0.41531887E+00 0.47414308E+00 0.52367522E+00 0.55762668E+00 0.57178702E+00 0.56511670E+00 0.53945604E+00 0.49848052E+00 0.44672862E+00 0.38896918E+00 0.32974451E+00 0.27295145E+00 0.22148901E+00 0.17703770E+00 0.14006716E+00 -0.78448656E+00 0.34667916E-02 0.12401618E-01 0.15948393E-01 0.20502760E-01 0.26345536E-01 0.33831436E-01 0.43404959E-01 0.55616689E-01 0.71136971E-01 0.90761034E-01 0.11539479E+00 0.14600405E+00 0.18350297E+00 0.22855556E+00 0.28127382E+00 0.34081988E+00 0.40495534E+00 0.46965684E+00 0.52910177E+00 0.57648538E+00 0.60576784E+00 0.61351186E+00 0.59961585E+00 0.56672058E+00 0.51907391E+00 0.46158099E+00 0.39919870E+00 0.33649256E+00 0.27724724E+00 0.22416467E+00 0.17869924E+00 0.14111452E+00 -0.47234613E+00 0.46073416E-02 0.14289487E-01 0.18372432E-01 0.23612317E-01 0.30329248E-01 0.38925748E-01 0.49903042E-01 0.63876482E-01 0.81585958E-01 0.10389375E+00 0.13175732E+00 0.16615863E+00 0.20796714E+00 0.25771474E+00 0.31527092E+00 0.37942422E+00 0.44741407E+00 0.51457558E+00 0.57448695E+00 0.62006944E+00 0.64551976E+00 0.64803120E+00 0.62823124E+00 0.58938565E+00 0.53621329E+00 0.47394287E+00 0.40770795E+00 0.34210385E+00 0.28082319E+00 0.22640067E+00 0.18009854E+00 0.14200682E+00 -0.19682239E+00 0.56280352E-02 0.15786962E-01 0.20294617E-01 0.26077068E-01 0.33485100E-01 0.42958336E-01 0.55041682E-01 0.70399873E-01 0.89825250E-01 0.11423028E+00 0.14461159E+00 0.18196700E+00 0.22714382E+00 0.28059681E+00 0.34203971E+00 0.40998839E+00 0.48125230E+00 0.55060415E+00 0.61109563E+00 0.65541412E+00 0.67794371E+00 0.67636156E+00 0.65185042E+00 0.60817316E+00 0.55045355E+00 0.48421933E+00 0.41477720E+00 0.34676127E+00 0.28379123E+00 0.22826083E+00 0.18126934E+00 0.14276032E+00 0.47108601E-01 0.64236572E-02 0.16861858E-01 0.21674354E-01 0.27846244E-01 0.35750365E-01 0.45853084E-01 0.58730962E-01 0.75084982E-01 0.95747072E-01 0.12167013E+00 0.15388810E+00 0.19342761E+00 0.24114831E+00 0.29748594E+00 0.36207180E+00 0.43322093E+00 0.50737412E+00 0.57880091E+00 0.64008510E+00 0.68370182E+00 0.70416132E+00 0.69949128E+00 0.67129086E+00 0.62372612E+00 0.56227976E+00 0.49276189E+00 0.42065047E+00 0.35062647E+00 0.28625340E+00 0.22980672E+00 0.18224743E+00 0.14339534E+00 0.26366354E+00 0.69462673E-02 0.17533089E-01 0.22536535E-01 0.28952850E-01 0.37169219E-01 0.47669769E-01 0.61052779E-01 0.78045414E-01 0.99510693E-01 0.12643791E+00 0.15990294E+00 0.20097919E+00 0.25057279E+00 0.30914813E+00 0.37630571E+00 0.45020637E+00 0.52696685E+00 0.60040728E+00 0.66269784E+00 0.70611495E+00 0.72523406E+00 0.71831968E+00 0.68727823E+00 0.63660814E+00 0.57211572E+00 0.49987910E+00 0.42554465E+00 0.35384644E+00 0.28830591E+00 0.23109960E+00 0.18307128E+00 0.14393605E+00 0.45640049E+00 0.72017581E-02 0.17854456E-01 0.22950565E-01 0.29486488E-01 0.37857437E-01 0.48558121E-01 0.62200914E-01 0.79531973E-01 0.10144024E+00 0.12895069E+00 0.16318787E+00 0.20528865E+00 0.25623247E+00 0.31654499E+00 0.38582818E+00 0.46211928E+00 0.54124948E+00 0.61664348E+00 0.68010994E+00 0.72373630E+00 0.74210833E+00 0.73363405E+00 0.70044177E+00 0.64730682E+00 0.58032932E+00 0.50584096E+00 0.42965204E+00 0.35655400E+00 0.29003806E+00 0.23219843E+00 0.18377958E+00 0.14440806E+00 0.62833683E+00 0.72321942E-02 0.17896921E-01 0.23007592E-01 0.29564129E-01 0.37964932E-01 0.48709907E-01 0.62419963E-01 0.79855281E-01 0.10192760E+00 0.12969797E+00 0.16434538E+00 0.20708223E+00 0.25897843E+00 0.32063989E+00 0.39168842E+00 0.47006016E+00 0.55133823E+00 0.62860645E+00 0.69336104E+00 0.73750829E+00 0.75559779E+00 0.74610641E+00 0.71131753E+00 0.65623841E+00 0.58723601E+00 0.51088046E+00 0.43313999E+00 0.35886607E+00 0.29152966E+00 0.23315691E+00 0.18440838E+00 0.14483579E+00 0.78204343E+00 0.70953197E-02 0.17733994E-01 0.22801820E-01 0.29306285E-01 0.37645498E-01 0.48320715E-01 0.61957462E-01 0.79326491E-01 0.10136016E+00 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0.69799226E-05 0.99405215E-05 0.14680834E-04 0.22731613E-04 0.37365634E-04 0.66043420E-04 0.12685480E-03 0.26599295E-03 0.60497255E-03 0.14604876E-02 0.36018659E-02 0.86252910E-02 0.19039065E-01 0.37256449E-01 0.63486414E-01 0.94353382E-01 0.12393696E+00 0.14636410E+00 0.15794339E+00 0.15795203E+00 0.14824495E+00 0.13215781E+00 0.11322785E+00 ============================= # CAS66 # x rho(x) EDR(x;u1) EDR(x;u2)... -0.82284241E+01 0.11589173E-10 0.73189689E-06 0.94894858E-06 0.12339706E-05 0.16111472E-05 0.21155526E-05 0.27997571E-05 0.37456125E-05 0.50861409E-05 0.70479449E-05 0.10037245E-04 0.14823364E-04 0.22951595E-04 0.37725541E-04 0.66675170E-04 0.12805584E-03 0.26847278E-03 0.61048331E-03 0.14733384E-02 0.36320002E-02 0.86925328E-02 0.19173889E-01 0.37488228E-01 0.63818901E-01 0.94747936E-01 0.12432224E+00 0.14666924E+00 0.15814659E+00 0.15812236E+00 0.14852641E+00 0.13267722E+00 0.11400417E+00 -0.68457086E+01 0.24407263E-08 0.10564386E-04 0.13667971E-04 0.17719949E-04 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0.33535803E-01 0.43183259E-01 0.55609326E-01 0.71608571E-01 0.92187371E-01 0.11859537E+00 0.15232728E+00 0.19504940E+00 0.24837663E+00 0.31341073E+00 0.38999703E+00 0.47581566E+00 0.56567952E+00 0.65159491E+00 0.72398407E+00 0.77386055E+00 0.79507253E+00 0.78567184E+00 0.74802960E+00 0.68785638E+00 0.61264365E+00 0.53014187E+00 0.44720926E+00 0.36910937E+00 0.29925276E+00 0.23929694E+00 0.18947457E+00 0.14904382E+00 0.33138793E+02 0.58613937E-02 0.16158076E-01 0.20795630E-01 0.26763513E-01 0.34442345E-01 0.44320206E-01 0.57020944E-01 0.73337095E-01 0.94264231E-01 0.12102744E+00 0.15507843E+00 0.19802073E+00 0.25139302E+00 0.31622434E+00 0.39231485E+00 0.47734646E+00 0.56618336E+00 0.65092041E+00 0.72209495E+00 0.77086289E+00 0.79123311E+00 0.78138887E+00 0.74374103E+00 0.68393051E+00 0.60930763E+00 0.52747010E+00 0.44515950E+00 0.36757713E+00 0.29811830E+00 0.23845399E+00 0.18884144E+00 0.14856271E+00 0.33238727E+02 0.62023012E-02 0.16609987E-01 0.21371535E-01 0.27494556E-01 0.35365253E-01 0.45476505E-01 0.58454452E-01 0.75088543E-01 0.96361594E-01 0.12347083E+00 0.15781985E+00 0.20094234E+00 0.25429280E+00 0.31882175E+00 0.39428546E+00 0.47838052E+00 0.56604656E+00 0.64949476E+00 0.71939769E+00 0.76705936E+00 0.78664320E+00 0.77645203E+00 0.73892189E+00 0.67960716E+00 0.60570049E+00 0.52463409E+00 0.44302621E+00 0.36601565E+00 0.29698662E+00 0.23762964E+00 0.18823248E+00 0.14810573E+00 0.33349757E+02 0.65437306E-02 0.17049825E-01 0.21931803E-01 0.28205292E-01 0.36261692E-01 0.46598125E-01 0.59842196E-01 0.76779003E-01 0.98376642E-01 0.12580142E+00 0.16040417E+00 0.20364238E+00 0.25687897E+00 0.32098042E+00 0.39566094E+00 0.47864651E+00 0.56498053E+00 0.64702369E+00 0.71560787E+00 0.76219052E+00 0.78107874E+00 0.77067719E+00 0.73342768E+00 0.67477828E+00 0.60174568E+00 0.52158281E+00 0.44077781E+00 0.36440707E+00 0.29584882E+00 0.23682038E+00 0.18764712E+00 0.14767377E+00 0.33473295E+02 0.68604473E-02 0.17446985E-01 0.22437343E-01 0.28845941E-01 0.37068528E-01 0.47605438E-01 0.61084493E-01 0.78284915E-01 0.10015817E+00 0.12783709E+00 0.16261623E+00 0.20587197E+00 0.25886975E+00 0.32238753E+00 0.39609993E+00 0.47777863E+00 0.56260286E+00 0.64312195E+00 0.71035562E+00 0.75591977E+00 0.77424872E+00 0.76382371E+00 0.72706719E+00 0.66929778E+00 0.59733612E+00 0.51824130E+00 0.43836428E+00 0.36271961E+00 0.29468566E+00 0.23601505E+00 0.18707917E+00 0.14726354E+00 0.33610972E+02 0.71155049E-02 0.17759053E-01 0.22833964E-01 0.29347463E-01 0.37698150E-01 0.48387864E-01 0.62042791E-01 0.79434378E-01 0.10149562E+00 0.12932416E+00 0.16415649E+00 0.20728555E+00 0.25987634E+00 0.32261604E+00 0.39514329E+00 0.47529285E+00 0.55841510E+00 0.63729274E+00 0.70316709E+00 0.74781725E+00 0.76578158E+00 0.75558343E+00 0.71959365E+00 0.66297441E+00 0.59232859E+00 0.51450615E+00 0.43571364E+00 0.36090485E+00 0.29346542E+00 0.23519327E+00 0.18651560E+00 0.14686668E+00 0.33764679E+02 0.72597489E-02 0.17930811E-01 0.23051073E-01 0.29619844E-01 0.38036199E-01 0.48800845E-01 0.62535609E-01 0.80001664E-01 0.10211170E+00 0.12992744E+00 0.16462792E+00 0.20742425E+00 0.25938268E+00 0.32110155E+00 0.39218942E+00 0.47056238E+00 0.55177934E+00 0.62890621E+00 0.69344495E+00 0.73734274E+00 0.75521103E+00 0.74556950E+00 0.71069620E+00 0.65556540E+00 0.58653889E+00 0.51024184E+00 0.43272925E+00 0.35889575E+00 0.29214256E+00 0.23432439E+00 0.18593580E+00 0.14646923E+00 0.33936615E+02 0.72349348E-02 0.17895367E-01 0.23003068E-01 0.29553790E-01 0.37943571E-01 0.48668112E-01 0.62340937E-01 0.79709469E-01 0.10166392E+00 0.12923031E+00 0.16353356E+00 0.20570963E+00 0.25673458E+00 0.31712682E+00 0.38647526E+00 0.46279694E+00 0.54189745E+00 0.61717936E+00 0.68044964E+00 0.72382884E+00 0.74196201E+00 0.73330544E+00 0.69999195E+00 0.64677084E+00 0.57973804E+00 0.50527828E+00 0.42928825E+00 0.35660575E+00 0.29065718E+00 0.23336735E+00 0.18531160E+00 0.14605169E+00 0.34129352E+02 0.69827017E-02 0.17578866E-01 0.22595300E-01 0.29028213E-01 0.37265730E-01 0.47793116E-01 0.61209991E-01 0.78245025E-01 0.99762807E-01 0.12675404E+00 0.16029544E+00 0.20145997E+00 0.25115101E+00 0.30982628E+00 0.37707393E+00 0.45103503E+00 0.52779996E+00 0.60116304E+00 0.66328515E+00 0.70646670E+00 0.72533762E+00 0.71821470E+00 0.68701850E+00 0.63622898E+00 0.57164963E+00 0.49940957E+00 0.42524129E+00 0.35392912E+00 0.28893578E+00 0.23227148E+00 0.18460805E+00 0.14558976E+00 0.34345907E+02 0.64605320E-02 0.16910072E-01 0.21736269E-01 0.27925684E-01 0.35852164E-01 0.45983310E-01 0.58897153E-01 0.75296363E-01 0.96014691E-01 0.12200680E+00 0.15430794E+00 0.19394493E+00 0.24177548E+00 0.29822968E+00 0.36292760E+00 0.43416559E+00 0.50835813E+00 0.57974613E+00 0.64089673E+00 0.68429873E+00 0.70450980E+00 0.69961185E+00 0.67122736E+00 0.62351216E+00 0.56194801E+00 0.49239392E+00 0.42041359E+00 0.35074267E+00 0.28689316E+00 0.23097851E+00 0.18378528E+00 0.14505594E+00 0.34589838E+02 0.56624232E-02 0.15835036E-01 0.20356375E-01 0.26156346E-01 0.33586762E-01 0.43088513E-01 0.55208033E-01 0.70611847E-01 0.90094295E-01 0.11456990E+00 0.14503705E+00 0.18249448E+00 0.22778852E+00 0.28136962E+00 0.34294196E+00 0.41100448E+00 0.48234135E+00 0.55169500E+00 0.61209379E+00 0.65622769E+00 0.67851869E+00 0.67669753E+00 0.65197852E+00 0.60812312E+00 0.55025676E+00 0.48395401E+00 0.41460669E+00 0.34690831E+00 0.28443551E+00 0.22942555E+00 0.18280127E+00 0.14442193E+00 0.34865362E+02 0.46366951E-02 0.14334881E-01 0.18430768E-01 0.23687241E-01 0.30425396E-01 0.39048985E-01 0.50060742E-01 0.64077816E-01 0.81842166E-01 0.10421832E+00 0.13216589E+00 0.16666843E+00 0.20859552E+00 0.25847638E+00 0.31617309E+00 0.38045976E+00 0.44855267E+00 0.51575649E+00 0.57562073E+00 0.62105798E+00 0.64629091E+00 0.64856242E+00 0.62853805E+00 0.58949134E+00 0.53614631E+00 0.47377651E+00 0.40759974E+00 0.34227575E+00 0.28146363E+00 0.22754861E+00 0.18161516E+00 0.14366160E+00 0.35177502E+02 0.34894546E-02 0.12442057E-01 0.16000382E-01 0.20569567E-01 0.26431330E-01 0.33941514E-01 0.43546019E-01 0.55797130E-01 0.71367214E-01 0.91053788E-01 0.11576518E+00 0.14646934E+00 0.18408168E+00 0.22926531E+00 0.28212737E+00 0.34181886E+00 0.40608157E+00 0.47086326E+00 0.53030926E+00 0.57759558E+00 0.60669435E+00 0.61421001E+00 0.60008266E+00 0.56696978E+00 0.51912882E+00 0.46150811E+00 0.39914761E+00 0.33668242E+00 0.27787448E+00 0.22528497E+00 0.18018997E+00 0.14275360E+00 0.35532279E+02 0.23649954E-02 0.10249245E-01 0.13183630E-01 0.16954164E-01 0.21795896E-01 0.28007333E-01 0.35965403E-01 0.46142050E-01 0.59120782E-01 0.75609285E-01 0.96440228E-01 0.12254590E+00 0.15488327E+00 0.19427794E+00 0.24115723E+00 0.29516596E+00 0.35470293E+00 0.41648135E+00 0.47535430E+00 0.52484381E+00 0.55865810E+00 0.57261636E+00 0.56572022E+00 0.53983439E+00 0.49864900E+00 0.44674448E+00 0.38897133E+00 0.32994680E+00 0.27355711E+00 0.22257118E+00 0.17849198E+00 0.14168152E+00 0.35936951E+02 0.14056056E-02 0.79069649E-02 0.10173567E-01 0.13088288E-01 0.16835123E-01 0.21649188E-01 0.27829963E-01 0.35757080E-01 0.45908220E-01 0.58877491E-01 0.75389965E-01 0.96302916E-01 0.12257498E+00 0.15517119E+00 0.19486043E+00 0.24186946E+00 0.29540247E+00 0.35311465E+00 0.41074907E+00 0.46233844E+00 0.50139758E+00 0.52285741E+00 0.52454547E+00 0.50729587E+00 0.47407332E+00 0.42901068E+00 0.37673755E+00 0.32185049E+00 0.26837878E+00 0.21933311E+00 0.17648386E+00 0.14042935E+00 0.36400326E+02 0.70623544E-03 0.56092726E-02 0.72195685E-02 0.92921962E-02 0.11959910E-01 0.15393554E-01 0.19812905E-01 0.25500439E-01 0.32818555E-01 0.42230420E-01 0.54323514E-01 0.69831906E-01 0.89646303E-01 0.11478695E+00 0.14629282E+00 0.18496243E+00 0.23089931E+00 0.28289987E+00 0.33786901E+00 0.39064930E+00 0.43478922E+00 0.46434789E+00 0.47576560E+00 0.46854736E+00 0.44469197E+00 0.40774071E+00 0.36203019E+00 0.31211032E+00 0.26216114E+00 0.21546718E+00 0.17411071E+00 0.13897127E+00 0.36933170E+02 0.28493584E-03 0.35664888E-02 0.45921852E-02 0.59138392E-02 0.76176064E-02 0.98152956E-02 0.12652412E-01 0.16318965E-01 0.21064056E-01 0.27215558E-01 0.35206253E-01 0.45606994E-01 0.59164093E-01 0.76828453E-01 0.99742166E-01 0.12911218E+00 0.16587151E+00 0.21006720E+00 0.26007548E+00 0.31200689E+00 0.35991283E+00 0.39723745E+00 0.41894443E+00 0.42288845E+00 0.40976386E+00 0.38227758E+00 0.34432944E+00 0.30035073E+00 0.25465384E+00 0.21081847E+00 0.17128314E+00 0.13725913E+00 0.37548744E+02 0.85878961E-04 0.19605015E-02 0.25256182E-02 0.32548282E-02 0.41967234E-02 0.54150149E-02 0.69937765E-02 0.90448652E-02 0.11718600E-01 0.15219340E-01 0.19828326E-01 0.25936858E-01 0.34092709E-01 0.45059127E-01 0.59872711E-01 0.79853108E-01 0.10645874E+00 0.14083756E+00 0.18300208E+00 0.23085244E+00 0.27968533E+00 0.32296976E+00 0.35440648E+00 0.36997174E+00 0.36864307E+00 0.35192304E+00 0.32301909E+00 0.28609185E+00 0.24551697E+00 0.20516412E+00 0.16786403E+00 0.13521278E+00 0.38263519E+02 0.17476981E-04 0.88589387E-03 0.11420137E-02 0.14731116E-02 0.19018752E-02 0.24584318E-02 0.31832169E-02 0.41312366E-02 0.53785546E-02 0.70323740E-02 0.92469425E-02 0.12248791E-01 0.16376416E-01 0.22140567E-01 0.30308486E-01 0.41999246E-01 0.58728841E-01 0.82251162E-01 0.11397173E+00 0.15386309E+00 0.19931404E+00 0.24489576E+00 0.28379171E+00 0.31020160E+00 0.32102073E+00 0.31606238E+00 0.29743812E+00 0.26876212E+00 0.23431679E+00 0.19820442E+00 0.16366040E+00 0.13271425E+00 0.39098135E+02 0.20833963E-05 0.30654126E-03 0.39551168E-03 0.51080568E-03 0.66060979E-03 0.85596782E-03 0.11120105E-02 0.14498699E-02 0.18997458E-02 0.25059450E-02 0.33353445E-02 0.44918370E-02 0.61411738E-02 0.85534725E-02 0.12173939E-01 0.17732288E-01 0.26384125E-01 0.39810908E-01 0.60062996E-01 0.88823021E-01 0.12603222E+00 0.16861617E+00 0.21063133E+00 0.24526742E+00 0.26730435E+00 0.27438909E+00 0.26699198E+00 0.24774092E+00 0.22053395E+00 0.18955776E+00 0.15841568E+00 0.12960142E+00 0.40078725E+02 0.11885830E-06 0.73432523E-04 0.94856197E-04 0.12270730E-03 0.15905551E-03 0.20674771E-03 0.26978240E-03 0.35391959E-03 0.46770616E-03 0.62425269E-03 0.84440089E-03 0.11625186E-02 0.16373406E-02 0.23725748E-02 0.35562125E-02 0.55340935E-02 0.89390392E-02 0.14883548E-01 0.25138960E-01 0.42012853E-01 0.67468948E-01 0.10146030E+00 0.14059273E+00 0.17867996E+00 0.20912379E+00 0.22725856E+00 0.23135329E+00 0.22244984E+00 0.20359191E+00 0.17876014E+00 0.15180003E+00 0.12565805E+00 0.41238724E+02 0.24236941E-08 0.10527488E-04 0.13620248E-04 0.17658104E-04 0.22959107E-04 0.29971311E-04 0.39343010E-04 0.52042376E-04 0.69568614E-04 0.94338052E-04 0.13041612E-03 0.18495736E-03 0.27114593E-03 0.41441594E-03 0.66600026E-03 0.11329023E-02 0.20434730E-02 0.38825197E-02 0.76290662E-02 0.15033844E-01 0.28575825E-01 0.50476187E-01 0.80769640E-01 0.11594722E+00 0.14983832E+00 0.17617121E+00 0.19079186E+00 0.19253060E+00 0.18292994E+00 0.16528176E+00 0.14340364E+00 0.12060134E+00 0.42621440E+02 0.11504797E-10 0.72922913E-06 0.94549041E-06 0.12294752E-05 0.16052801E-05 0.21078533E-05 0.27895762E-05 0.37320082E-05 0.50676984E-05 0.70224492E-05 0.10001058E-04 0.14770177E-04 0.22869812E-04 0.37592459E-04 0.66443407E-04 0.12762032E-03 0.26758886E-03 0.60856814E-03 0.14690336E-02 0.36224136E-02 0.86725565E-02 0.19137091E-01 0.37430970E-01 0.63745869E-01 0.94673380E-01 0.12426440E+00 0.14664211E+00 0.15815469E+00 0.15816089E+00 0.14858510E+00 0.13274490E+00 0.11407182E+00 ============================= # LDA # x rho(x) EDR(x;u1) EDR(x;u2)... -0.82284241E+01 0.10824511E-10 0.70734577E-06 0.91711992E-06 0.11925882E-05 0.15571270E-05 0.20446409E-05 0.27059501E-05 0.36201875E-05 0.49159686E-05 0.68124146E-05 0.97023918E-05 0.14330073E-04 0.22190623E-04 0.36481645E-04 0.64495393E-04 0.12392530E-03 0.26000022E-03 0.59191067E-03 0.14312525E-02 0.35390151E-02 0.85092832E-02 0.18899452E-01 0.37330965E-01 0.64479736E-01 0.97558039E-01 0.13090594E+00 0.15817736E+00 0.17448130E+00 0.17763280E+00 0.16851776E+00 0.15060223E+00 0.12851103E+00 -0.68457086E+01 0.22831059E-08 0.10217722E-04 0.13219541E-04 0.17138720E-04 0.22284012E-04 0.29090415E-04 0.38187382E-04 0.50515066E-04 0.67529492E-04 0.91577825E-04 0.12661004E-03 0.17957959E-03 0.26330528E-03 0.40253052E-03 0.64713855E-03 0.11014469E-02 0.19885264E-02 0.37835510E-02 0.74513966E-02 0.14734136E-01 0.28149424E-01 0.50105587E-01 0.81090437E-01 0.11824478E+00 0.15584272E+00 0.18738502E+00 0.20769180E+00 0.21405759E+00 0.20658230E+00 0.18797169E+00 0.16273556E+00 0.13568106E+00 -0.56857091E+01 0.11216607E-06 0.71336589E-04 0.92149454E-04 0.11920704E-03 0.15452062E-03 0.20085710E-03 0.26210328E-03 0.34385938E-03 0.45443735E-03 0.60659161E-03 0.82060617E-03 0.11299473E-02 0.15918505E-02 0.23074784E-02 0.34604773E-02 0.53894442E-02 0.87160968E-02 0.14539455E-01 0.24625702E-01 0.41320721E-01 0.66752218E-01 0.10127659E+00 0.14213931E+00 0.18372333E+00 0.21944919E+00 0.24388090E+00 0.25389515E+00 0.24894747E+00 0.23091228E+00 0.20367037E+00 0.17220687E+00 0.14114352E+00 -0.47051199E+01 0.19710437E-05 0.29816887E-03 0.38471326E-03 0.49686663E-03 0.64259588E-03 0.83265051E-03 0.10817617E-02 0.14105104E-02 0.18483212E-02 0.24383869E-02 0.32459498E-02 0.43724550E-02 0.59799492E-02 0.83329622E-02 0.11868561E-01 0.17305733E-01 0.25789431E-01 0.39000741E-01 0.59027826E-01 0.87692848E-01 0.12527977E+00 0.16930612E+00 0.21447359E+00 0.25422565E+00 0.28285627E+00 0.29683177E+00 0.29507870E+00 0.27875990E+00 0.25095235E+00 0.21619489E+00 0.17956889E+00 0.14531342E+00 -0.38705032E+01 0.16588975E-04 0.86312396E-03 0.11126761E-02 0.14352961E-02 0.18531032E-02 0.23954784E-02 0.31018694E-02 0.40259649E-02 0.52420545E-02 0.68549295E-02 0.90155357E-02 0.11945882E-01 0.15978364E-01 0.21615897E-01 0.29616869E-01 0.41093649E-01 0.57566528E-01 0.80825852E-01 0.11239296E+00 0.15252020E+00 0.19911331E+00 0.24740605E+00 0.29103225E+00 0.32401139E+00 0.34231787E+00 0.34435668E+00 0.33071075E+00 0.30374252E+00 0.26727096E+00 0.22613797E+00 0.18529583E+00 0.14851643E+00 -0.31557290E+01 0.81849328E-04 0.19140369E-02 0.24658033E-02 0.31778211E-02 0.40975725E-02 0.52873358E-02 0.68293344E-02 0.88330366E-02 0.11445685E-01 0.14867699E-01 0.19375351E-01 0.25353872E-01 0.33344141E-01 0.44102841E-01 0.58663496E-01 0.78353341E-01 0.10466460E+00 0.13883947E+00 0.18111186E+00 0.22981143E+00 0.28086050E+00 0.32830835E+00 0.36597518E+00 0.38922918E+00 0.39583223E+00 0.38581134E+00 0.36096212E+00 0.32443957E+00 0.28048706E+00 0.23402950E+00 0.18977161E+00 0.15100103E+00 -0.25401548E+01 0.27288870E-03 0.34904628E-02 0.44943896E-02 0.57880687E-02 0.74559104E-02 0.96075074E-02 0.12385570E-01 0.15976613E-01 0.20625447E-01 0.26654812E-01 0.34491638E-01 0.44700724E-01 0.58023420E-01 0.75409588E-01 0.98009826E-01 0.12706051E+00 0.16356962E+00 0.20775545E+00 0.25833732E+00 0.31197704E+00 0.36335693E+00 0.40628985E+00 0.43548280E+00 0.44784009E+00 0.44269109E+00 0.42131142E+00 0.38635356E+00 0.34148593E+00 0.29117790E+00 0.24031274E+00 0.19329687E+00 0.15295365E+00 -0.20073106E+01 0.68011504E-03 0.55048909E-02 0.70853889E-02 0.91197976E-02 0.11738560E-01 0.15109633E-01 0.19449227E-01 0.25035512E-01 0.32225837E-01 0.41477769E-01 0.53373163E-01 0.68641610E-01 0.88172813E-01 0.11299383E+00 0.14416671E+00 0.18254729E+00 0.22836856E+00 0.28069247E+00 0.33688352E+00 0.39239597E+00 0.44130913E+00 0.47776564E+00 0.49760161E+00 0.49914363E+00 0.48299309E+00 0.45136796E+00 0.40753353E+00 0.35549795E+00 0.29984195E+00 0.24534406E+00 0.19610182E+00 0.15451216E+00 -0.15439356E+01 0.13616083E-02 0.77826936E-02 0.10013909E-01 0.12883314E-01 0.16572232E-01 0.21312488E-01 0.27399574E-01 0.35208434E-01 0.45211493E-01 0.57997421E-01 0.74286556E-01 0.94933857E-01 0.12090133E+00 0.15316939E+00 0.19254772E+00 0.23935748E+00 0.29300202E+00 0.35150225E+00 0.41114602E+00 0.46656233E+00 0.51161812E+00 0.54102655E+00 0.55173365E+00 0.54327530E+00 0.51726588E+00 0.47665023E+00 0.42515367E+00 0.36702321E+00 0.30688994E+00 0.24940178E+00 0.19835882E+00 0.15577630E+00 -0.11392637E+01 0.23042193E-02 0.10117204E-01 0.13014046E-01 0.16736545E-01 0.21516965E-01 0.27650401E-01 0.35509697E-01 0.45562076E-01 0.58385894E-01 0.74683775E-01 0.95284554E-01 0.12112020E+00 0.15315556E+00 0.19224219E+00 0.23887248E+00 0.29283478E+00 0.35280617E+00 0.41595281E+00 0.47770854E+00 0.53210799E+00 0.57299207E+00 0.59568675E+00 0.59811737E+00 0.58081651E+00 0.54621657E+00 0.49784878E+00 0.43980765E+00 0.37652388E+00 0.31264986E+00 0.25269824E+00 0.20019414E+00 0.15681631E+00 -0.78448656E+00 0.34169500E-02 0.12312533E-01 0.15834029E-01 0.20356091E-01 0.26157703E-01 0.33591362E-01 0.43098963E-01 0.55228178E-01 0.70646386E-01 0.90146383E-01 0.11463351E+00 0.14507776E+00 0.18240872E+00 0.22733113E+00 0.28005058E+00 0.33992006E+00 0.40503570E+00 0.47185644E+00 0.53509232E+00 0.58830095E+00 0.62536086E+00 0.64215562E+00 0.63743054E+00 0.61253657E+00 0.57058579E+00 0.51560635E+00 0.45200900E+00 0.38437917E+00 0.31737954E+00 0.25539408E+00 0.20169974E+00 0.15768132E+00 -0.47234613E+00 0.45573873E-02 0.14211986E-01 0.18272878E-01 0.23484538E-01 0.30165428E-01 0.38716062E-01 0.49635287E-01 0.63535772E-01 0.81154716E-01 0.10335247E+00 0.13108723E+00 0.16534880E+00 0.20703141E+00 0.25672855E+00 0.31444217E+00 0.37920855E+00 0.44865918E+00 0.51863239E+00 0.58318352E+00 0.63545175E+00 0.66935590E+00 0.68124396E+00 0.67052951E+00 0.63924113E+00 0.59107272E+00 0.53049081E+00 0.46219052E+00 0.39089726E+00 0.32128224E+00 0.25761261E+00 0.20294461E+00 0.15840754E+00 -0.19682239E+00 0.55772377E-02 0.15715564E-01 0.20202844E-01 0.25959177E-01 0.33333794E-01 0.42764418E-01 0.54793708E-01 0.70083942E-01 0.89425247E-01 0.11372935E+00 0.14399654E+00 0.18123941E+00 0.22634480E+00 0.27985660E+00 0.34166401E+00 0.41058189E+00 0.48384842E+00 0.55672875E+00 0.62266947E+00 0.67442689E+00 0.70593649E+00 0.71390971E+00 0.69829640E+00 0.66169291E+00 0.60830299E+00 0.54299033E+00 0.47071332E+00 0.39632945E+00 0.32452095E+00 0.25945183E+00 0.20398373E+00 0.15902437E+00 0.47108601E-01 0.63655228E-02 0.16785455E-01 0.21576194E-01 0.27720237E-01 0.35588824E-01 0.45646409E-01 0.58467423E-01 0.74750791E-01 0.95327292E-01 0.12115158E+00 0.15326669E+00 0.19272493E+00 0.24044544E+00 0.29698505E+00 0.36219268E+00 0.43472249E+00 0.51145884E+00 0.58712834E+00 0.65461341E+00 0.70631590E+00 0.73615524E+00 0.74111110E+00 0.72155906E+00 0.68057612E+00 0.62281970E+00 0.55351839E+00 0.47787775E+00 0.40088220E+00 0.32722891E+00 0.26099230E+00 0.20486335E+00 0.15955774E+00 0.26366354E+00 0.68712000E-02 0.17438602E-01 0.22415364E-01 0.28797706E-01 0.36971049E-01 0.47417546E-01 0.60733543E-01 0.77644916E-01 0.99015468E-01 0.12584040E+00 0.15921284E+00 0.20024648E+00 0.24993072E+00 0.30888439E+00 0.37696316E+00 0.45269399E+00 0.53263311E+00 0.61100612E+00 0.68018112E+00 0.73223162E+00 0.76102710E+00 0.76373167E+00 0.74105538E+00 0.69648520E+00 0.63508547E+00 0.56242196E+00 0.48393308E+00 0.40472583E+00 0.32951615E+00 0.26230141E+00 0.20562327E+00 0.16003108E+00 0.45640049E+00 0.71007438E-02 0.17730194E-01 0.22791573E-01 0.29283568E-01 0.37599395E-01 0.48231744E-01 0.61791431E-01 0.79024576E-01 0.10082380E+00 0.12822575E+00 0.16238276E+00 0.20448939E+00 0.25563400E+00 0.31652895E+00 0.38706216E+00 0.46565159E+00 0.54854961E+00 0.62952576E+00 0.70048771E+00 0.75320507E+00 0.78146619E+00 0.78254879E+00 0.75742273E+00 0.70992608E+00 0.64548938E+00 0.56998999E+00 0.48908546E+00 0.40800067E+00 0.33147348E+00 0.26343535E+00 0.20629745E+00 0.16046503E+00 0.62833683E+00 0.70994722E-02 0.17734665E-01 0.22800417E-01 0.29300478E-01 0.37631017E-01 0.48289951E-01 0.61897237E-01 0.79214752E-01 0.10116166E+00 0.12881779E+00 0.16340212E+00 0.20620366E+00 0.25842711E+00 0.32089440E+00 0.39353698E+00 0.47467593E+00 0.56028781E+00 0.64373692E+00 0.71652498E+00 0.77014014E+00 0.79826298E+00 0.79822686E+00 0.77120056E+00 0.72132339E+00 0.65435545E+00 0.57646146E+00 0.49350429E+00 0.41082149E+00 0.33317506E+00 0.26444014E+00 0.20691393E+00 0.16087690E+00 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0.10432583E+01 0.63169418E-02 0.16760205E-01 0.21563561E-01 0.27739431E-01 0.35676548E-01 0.45870724E-01 0.58951534E-01 0.75712788E-01 0.97143938E-01 0.12445471E+00 0.15907534E+00 0.20259650E+00 0.25658648E+00 0.32219909E+00 0.39950531E+00 0.48660858E+00 0.57885778E+00 0.66871321E+00 0.74675096E+00 0.80373041E+00 0.83290284E+00 0.83153130E+00 0.80112099E+00 0.74648099E+00 0.67417093E+00 0.59108197E+00 0.50361021E+00 0.41739498E+00 0.33727532E+00 0.26700181E+00 0.20860914E+00 0.16209553E+00 0.11542882E+01 0.59634722E-02 0.16297463E-01 0.20974720E-01 0.26993527E-01 0.34737681E-01 0.44699462E-01 0.57508491E-01 0.73965796E-01 0.95080536E-01 0.12210139E+00 0.15652311E+00 0.20002798E+00 0.25429271E+00 0.32056850E+00 0.39897092E+00 0.48755825E+00 0.58153750E+00 0.67316051E+00 0.75277540E+00 0.81093218E+00 0.84072055E+00 0.83933062E+00 0.80831941E+00 0.75265811E+00 0.67911863E+00 0.59479283E+00 0.50622781E+00 0.41915059E+00 0.33842530E+00 0.26777218E+00 0.20915945E+00 0.16251563E+00 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0.33238727E+02 0.59502919E-02 0.16279668E-01 0.20951934E-01 0.26964407E-01 0.34700573E-01 0.44652360E-01 0.57449035E-01 0.73891318E-01 0.94988233E-01 0.12198867E+00 0.15638821E+00 0.19987089E+00 0.25411623E+00 0.32037899E+00 0.39877788E+00 0.48737190E+00 0.58136504E+00 0.67300368E+00 0.75263189E+00 0.81079977E+00 0.84059972E+00 0.83922360E+00 0.80822788E+00 0.75258214E+00 0.67905694E+00 0.59474344E+00 0.50618856E+00 0.41911936E+00 0.33840007E+00 0.26775125E+00 0.20914171E+00 0.16250060E+00 0.33349757E+02 0.63034747E-02 0.16742507E-01 0.21540882E-01 0.27710418E-01 0.35639523E-01 0.45823634E-01 0.58891929E-01 0.75637841E-01 0.97050572E-01 0.12433990E+00 0.15893664E+00 0.20243298E+00 0.25639985E+00 0.32199472E+00 0.39929235E+00 0.48639803E+00 0.57865892E+00 0.66853052E+00 0.74658446E+00 0.80357919E+00 0.83276779E+00 0.83141452E+00 0.80102376E+00 0.74640279E+00 0.67410981E+00 0.59103529E+00 0.50357521E+00 0.41736899E+00 0.33725584E+00 0.26698666E+00 0.20859682E+00 0.16208528E+00 0.33473295E+02 0.66378143E-02 0.17168130E-01 0.22082095E-01 0.28395273E-01 0.36500237E-01 0.46894995E-01 0.60207461E-01 0.77222272E-01 0.98906749E-01 0.12642856E+00 0.16114924E+00 0.20456233E+00 0.25812136E+00 0.32287822E+00 0.39886247E+00 0.48423988E+00 0.57453376E+00 0.66245237E+00 0.73883181E+00 0.79465478E+00 0.82332873E+00 0.82217063E+00 0.79260705E+00 0.73925541E+00 0.66843611E+00 0.58681902E+00 0.50063607E+00 0.41543255E+00 0.33602196E+00 0.26619055E+00 0.20804973E+00 0.16167938E+00 0.33610972E+02 0.69156645E-02 0.17512534E-01 0.22519390E-01 0.28947462E-01 0.37192088E-01 0.47752265E-01 0.61252935E-01 0.78468178E-01 0.10034169E+00 0.12799720E+00 0.16272454E+00 0.20591489E+00 0.25889852E+00 0.32261528E+00 0.39704827E+00 0.48043737E+00 0.56851683E+00 0.65429628E+00 0.72891865E+00 0.78360798E+00 0.81191527E+00 0.81118305E+00 0.78272794E+00 0.73094552E+00 0.66189049E+00 0.58199093E+00 0.49730121E+00 0.41326601E+00 0.33467300E+00 0.26534958E+00 0.20749423E+00 0.16128039E+00 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0.34129352E+02 0.68585431E-02 0.17422539E-01 0.22394720E-01 0.28771191E-01 0.36937022E-01 0.47373931E-01 0.60677733E-01 0.77573682E-01 0.98924877E-01 0.12572580E+00 0.15906903E+00 0.20006812E+00 0.24971330E+00 0.30862592E+00 0.37666642E+00 0.45236849E+00 0.53229492E+00 0.61067439E+00 0.67987288E+00 0.73195870E+00 0.76079633E+00 0.76354600E+00 0.74091411E+00 0.69638438E+00 0.63501915E+00 0.56238356E+00 0.48391628E+00 0.40472483E+00 0.32952557E+00 0.26231636E+00 0.20563983E+00 0.16004673E+00 0.34345907E+02 0.63535521E-02 0.16769665E-01 0.21555897E-01 0.27694163E-01 0.35555351E-01 0.45603485E-01 0.58412461E-01 0.74680569E-01 0.95237855E-01 0.12103819E+00 0.15312391E+00 0.19254695E+00 0.24022686E+00 0.29672246E+00 0.36188698E+00 0.43438142E+00 0.51109797E+00 0.58676854E+00 0.65427529E+00 0.70601506E+00 0.73590099E+00 0.74090734E+00 0.72140503E+00 0.68046732E+00 0.62274936E+00 0.55347911E+00 0.47786242E+00 0.40088438E+00 0.32724263E+00 0.26101210E+00 0.20488479E+00 0.15957790E+00 0.34589838E+02 0.55662115E-02 0.15700026E-01 0.20182871E-01 0.25933517E-01 0.33300852E-01 0.42722172E-01 0.54739607E-01 0.70014802E-01 0.89337146E-01 0.11361755E+00 0.14385554E+00 0.18106314E+00 0.22612728E+00 0.27959327E+00 0.34135398E+00 0.41023077E+00 0.48347037E+00 0.55634525E+00 0.62230407E+00 0.67409905E+00 0.70565852E+00 0.71368697E+00 0.69812845E+00 0.66157486E+00 0.60822739E+00 0.54294898E+00 0.47069839E+00 0.39633384E+00 0.32453811E+00 0.25947575E+00 0.20400946E+00 0.15904856E+00 0.34865362E+02 0.45476430E-02 0.14196797E-01 0.18253355E-01 0.23459458E-01 0.30133234E-01 0.38674780E-01 0.49582428E-01 0.63468229E-01 0.81068658E-01 0.10324326E+00 0.13094942E+00 0.16517630E+00 0.20681798E+00 0.25646883E+00 0.31413373E+00 0.37885470E+00 0.44827179E+00 0.51823219E+00 0.58279588E+00 0.63509973E+00 0.66905523E+00 0.68100212E+00 0.67034685E+00 0.63911274E+00 0.59099066E+00 0.53044621E+00 0.46217486E+00 0.39090282E+00 0.32130191E+00 0.25763987E+00 0.20297399E+00 0.15843527E+00 0.35177502E+02 0.34088665E-02 0.12297982E-01 0.15815326E-01 0.20332066E-01 0.26126865E-01 0.33551820E-01 0.43048337E-01 0.55163494E-01 0.70563976E-01 0.90041802E-01 0.11450151E+00 0.14491242E+00 0.18220377E+00 0.22708080E+00 0.27975124E+00 0.33957277E+00 0.40464941E+00 0.47144966E+00 0.53469062E+00 0.58793015E+00 0.62504035E+00 0.64189567E+00 0.63723303E+00 0.61239708E+00 0.57049623E+00 0.51555736E+00 0.45199149E+00 0.38438486E+00 0.31740081E+00 0.25542391E+00 0.20173214E+00 0.15771209E+00 0.35532279E+02 0.22981016E-02 0.10103790E-01 0.12996804E-01 0.16714394E-01 0.21488528E-01 0.27613933E-01 0.35462994E-01 0.45502383E-01 0.58309806E-01 0.74587149E-01 0.95162479E-01 0.12096705E+00 0.15296527E+00 0.19200888E+00 0.23859164E+00 0.29250546E+00 0.35243403E+00 0.41555282E+00 0.47730452E+00 0.53172708E+00 0.57265706E+00 0.59541135E+00 0.59790585E+00 0.58066568E+00 0.54611871E+00 0.49779437E+00 0.43978722E+00 0.37652867E+00 0.31267181E+00 0.25272986E+00 0.20022896E+00 0.15684966E+00 0.35936951E+02 0.13575297E-02 0.77710532E-02 0.99989440E-02 0.12864083E-01 0.16547535E-01 0.21280797E-01 0.27358960E-01 0.35156472E-01 0.45145168E-01 0.57913039E-01 0.74179686E-01 0.94799347E-01 0.12073347E+00 0.15296235E+00 0.19229643E+00 0.23905927E+00 0.29265921E+00 0.35112532E+00 0.41075504E+00 0.46618367E+00 0.51127703E+00 0.54074055E+00 0.55151033E+00 0.54311367E+00 0.51715932E+00 0.47658956E+00 0.42512929E+00 0.36702609E+00 0.30691166E+00 0.24943443E+00 0.19839547E+00 0.15581181E+00 0.36400326E+02 0.67782129E-03 0.54956194E-02 0.70734653E-02 0.91044681E-02 0.11718861E-01 0.15084333E-01 0.19416763E-01 0.24993906E-01 0.32172608E-01 0.41409834E-01 0.53286757E-01 0.68532243E-01 0.88035325E-01 0.11282264E+00 0.14395640E+00 0.18229377E+00 0.22807104E+00 0.28035651E+00 0.33652373E+00 0.39203549E+00 0.44097387E+00 0.47747663E+00 0.49737056E+00 0.49897284E+00 0.48287803E+00 0.45130045E+00 0.40750430E+00 0.35549793E+00 0.29986250E+00 0.24537696E+00 0.19613969E+00 0.15454939E+00 0.36933170E+02 0.27185925E-03 0.34838855E-02 0.44859270E-02 0.57771819E-02 0.74419076E-02 0.95895018E-02 0.12362426E-01 0.15946881E-01 0.20587284E-01 0.26605886E-01 0.34429029E-01 0.44620824E-01 0.57921884E-01 0.75281382E-01 0.97849514E-01 0.12686296E+00 0.16333143E+00 0.20747739E+00 0.25802759E+00 0.31165308E+00 0.36304266E+00 0.40600847E+00 0.43525038E+00 0.44766329E+00 0.44256856E+00 0.42123691E+00 0.38631871E+00 0.34148200E+00 0.29119628E+00 0.24034501E+00 0.19333530E+00 0.15299214E+00 0.37548744E+02 0.81507026E-04 0.19100372E-02 0.24606542E-02 0.31711915E-02 0.40890357E-02 0.52763410E-02 0.68151706E-02 0.88147849E-02 0.11422157E-01 0.14837357E-01 0.19336207E-01 0.25303369E-01 0.33279014E-01 0.44019011E-01 0.58556061E-01 0.78216845E-01 0.10449385E+00 0.13863127E+00 0.18086800E+00 0.22954196E+00 0.28058419E+00 0.32804801E+00 0.36575035E+00 0.38905138E+00 0.39570444E+00 0.38573028E+00 0.36092116E+00 0.32443079E+00 0.28050220E+00 0.23406017E+00 0.18980980E+00 0.15104021E+00 0.38263519E+02 0.16512842E-04 0.86114407E-03 0.11101253E-02 0.14320084E-02 0.18488635E-02 0.23900068E-02 0.30948007E-02 0.40168199E-02 0.52302008E-02 0.68395266E-02 0.89954571E-02 0.11919606E-01 0.15943827E-01 0.21570302E-01 0.29556485E-01 0.41013697E-01 0.57461377E-01 0.80689935E-01 0.11222292E+00 0.15231835E+00 0.19889071E+00 0.24718144E+00 0.29082622E+00 0.32383975E+00 0.34218857E+00 0.34427046E+00 0.33066363E+00 0.30372812E+00 0.26728179E+00 0.22616595E+00 0.18533286E+00 0.14855559E+00 0.39098135E+02 0.19612267E-05 0.29742634E-03 0.38375570E-03 0.49563080E-03 0.64099916E-03 0.83058441E-03 0.10790827E-02 0.14070268E-02 0.18437737E-02 0.24324199E-02 0.32380663E-02 0.43619479E-02 0.59657930E-02 0.83136482E-02 0.11841859E-01 0.17268391E-01 0.25736916E-01 0.38927305E-01 0.58927482E-01 0.87561909E-01 0.12512074E+00 0.16913023E+00 0.21429850E+00 0.25406918E+00 0.28273094E+00 0.29674302E+00 0.29502612E+00 0.27873944E+00 0.25095787E+00 0.21621900E+00 0.17960368E+00 0.14535173E+00 0.40078725E+02 0.11156699E-06 0.71146024E-04 0.91903391E-04 0.11888891E-03 0.15410858E-03 0.20032210E-03 0.26140624E-03 0.34294694E-03 0.45323525E-03 0.60499405E-03 0.81845830E-03 0.11270155E-02 0.15877711E-02 0.23016683E-02 0.34519798E-02 0.53766748E-02 0.86964669E-02 0.14508950E-01 0.24578758E-01 0.41251158E-01 0.66656079E-01 0.10115627E+00 0.14200546E+00 0.18359178E+00 0.21933490E+00 0.24379370E+00 0.25383883E+00 0.24892108E+00 0.23091172E+00 0.20368948E+00 0.17223828E+00 0.14118000E+00 0.41238724E+02 0.22701941E-08 0.10188811E-04 0.13182149E-04 0.17090263E-04 0.22221047E-04 0.29008288E-04 0.38079704E-04 0.50372871E-04 0.67339860E-04 0.91321535E-04 0.12625741E-03 0.17908284E-03 0.26258400E-03 0.40144320E-03 0.64542547E-03 0.10986153E-02 0.19836267E-02 0.37747809E-02 0.74355479E-02 0.14706229E-01 0.28103475E-01 0.50037559E-01 0.81002366E-01 0.11814618E+00 0.15574718E+00 0.18730485E+00 0.20763472E+00 0.21402628E+00 0.20657538E+00 0.18798483E+00 0.16276240E+00 0.13571464E+00 0.42621440E+02 0.10760527E-10 0.70525328E-06 0.91440748E-06 0.11890621E-05 0.15525251E-05 0.20386021E-05 0.26979650E-05 0.36095178E-05 0.49015050E-05 0.67924206E-05 0.96740153E-05 0.14288371E-04 0.22126510E-04 0.36377341E-04 0.64313804E-04 0.12358420E-03 0.25930831E-03 0.59041235E-03 0.14278856E-02 0.35315101E-02 0.84935732E-02 0.18870161E-01 0.37284224E-01 0.64417098E-01 0.97487552E-01 0.13083889E+00 0.15812374E+00 0.17444719E+00 0.17761999E+00 0.16852434E+00 0.15062343E+00 0.12854061E+00 ============================= # pretty # x rho(x) EDR(x;u1) EDR(x;u2)... ============================= # RHF # x rho(x) EDR(x;u1) EDR(x;u2)... -0.82284241E+01 0.98001073E-11 0.67304825E-06 0.87265350E-06 0.11347704E-05 0.14816445E-05 0.19455419E-05 0.25748284E-05 0.34448207E-05 0.46779402E-05 0.64827747E-05 0.92333486E-05 0.13638252E-04 0.21121453E-04 0.34729175E-04 0.61411396E-04 0.11804192E-03 0.24779820E-03 0.56465360E-03 0.13674022E-02 0.33893424E-02 0.81802978E-02 0.18271511E-01 0.36375910E-01 0.63462985E-01 0.97115097E-01 0.13178081E+00 0.16077958E+00 0.17870917E+00 0.18313184E+00 0.17500270E+00 0.15782989E+00 0.13605076E+00 -0.68457086E+01 0.20695208E-08 0.97281664E-05 0.12586221E-04 0.16317746E-04 0.21216766E-04 0.27697548E-04 0.36359610E-04 0.48098488E-04 0.64301308E-04 0.87204554E-04 0.12057276E-03 0.17103481E-03 0.25081576E-03 0.38352528E-03 0.61679676E-03 0.10503550E-02 0.18978244E-02 0.36155491E-02 0.71346171E-02 0.14150637E-01 0.27157474E-01 0.48654005E-01 0.79423556E-01 0.11702814E+00 0.15597273E+00 0.18951417E+00 0.21186796E+00 0.21983458E+00 0.21346190E+00 0.19566344E+00 0.17098198E+00 0.14399943E+00 -0.56857091E+01 0.10184993E-06 0.67978151E-04 0.87811773E-04 0.11359679E-03 0.14725038E-03 0.19141034E-03 0.24978261E-03 0.32770789E-03 0.43311482E-03 0.57817332E-03 0.78224520E-03 0.10772908E-02 0.15180055E-02 0.22011478E-02 0.33025922E-02 0.51472191E-02 0.83333171E-02 0.13923587E-01 0.23640424E-01 0.39811667E-01 0.64652024E-01 0.98798971E-01 0.13993981E+00 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0.77176621E+00 0.69740552E+00 0.61134943E+00 0.52101209E+00 0.43276513E+00 0.35151712E+00 0.28046285E+00 0.22097150E+00 0.17279123E+00 0.33473295E+02 0.65896121E-02 0.17107291E-01 0.22004667E-01 0.28297190E-01 0.36376808E-01 0.46741156E-01 0.60018398E-01 0.76994772E-01 0.98641829E-01 0.12613629E+00 0.16085712E+00 0.20432934E+00 0.25805992E+00 0.32318659E+00 0.39986746E+00 0.48644337E+00 0.57864102E+00 0.66933752E+00 0.74938598E+00 0.80950425E+00 0.84250536E+00 0.84489203E+00 0.81731661E+00 0.76398694E+00 0.69141447E+00 0.60703712E+00 0.51809902E+00 0.43090273E+00 0.35036964E+00 0.27975923E+00 0.22052478E+00 0.17248973E+00 0.33610972E+02 0.68097951E-02 0.17379764E-01 0.22349580E-01 0.28730830E-01 0.36916711E-01 0.47403983E-01 0.60815606E-01 0.77924659E-01 0.99676181E-01 0.12719997E+00 0.16180065E+00 0.20489909E+00 0.25787909E+00 0.32176921E+00 0.39668781E+00 0.48106146E+00 0.57084587E+00 0.65924639E+00 0.73745835E+00 0.79647664E+00 0.82927805E+00 0.83238199E+00 0.80628963E+00 0.75492204E+00 0.68445633E+00 0.60204159E+00 0.51473482E+00 0.42876369E+00 0.34906581E+00 0.27897485E+00 0.22004047E+00 0.17217319E+00 0.33764679E+02 0.69236040E-02 0.17515514E-01 0.22519637E-01 0.28941393E-01 0.37172962E-01 0.47707745E-01 0.61160968E-01 0.78290280E-01 0.10001257E+00 0.12741003E+00 0.16171306E+00 0.20423843E+00 0.25624510E+00 0.31864878E+00 0.39152675E+00 0.47340292E+00 0.56049627E+00 0.64639338E+00 0.72268224E+00 0.78065905E+00 0.81345547E+00 0.81757703E+00 0.79333473E+00 0.74432185E+00 0.67634286E+00 0.59622764E+00 0.51082751E+00 0.42628900E+00 0.34757009E+00 0.27808964E+00 0.21950797E+00 0.17183638E+00 0.33936615E+02 0.68744979E-02 0.17447237E-01 0.22428762E-01 0.28819068E-01 0.37005959E-01 0.47475827E-01 0.60832541E-01 0.77815292E-01 0.99311216E-01 0.12635563E+00 0.16010837E+00 0.20178798E+00 0.25253432E+00 0.31315311E+00 0.38368188E+00 0.46275141E+00 0.54687519E+00 0.63007477E+00 0.70438593E+00 0.76143331E+00 0.79449104E+00 0.80001202E+00 0.77807024E+00 0.73188475E+00 0.66684540E+00 0.58942982E+00 0.50626332E+00 0.42340464E+00 0.34583692E+00 0.27707704E+00 0.21891250E+00 0.17147141E+00 0.34129352E+02 0.66063954E-02 0.17100895E-01 0.21982113E-01 0.28242596E-01 0.36261085E-01 0.46511820E-01 0.59582155E-01 0.76188474E-01 0.97185919E-01 0.12356451E+00 0.15642045E+00 0.19688657E+00 0.24599926E+00 0.30446771E+00 0.37229777E+00 0.44823616E+00 0.52911672E+00 0.60944684E+00 0.68176775E+00 0.73806281E+00 0.77173321E+00 0.77913162E+00 0.76003908E+00 0.71724780E+00 0.65568697E+00 0.58144602E+00 0.50090191E+00 0.42001813E+00 0.34380851E+00 0.27590261E+00 0.21823430E+00 0.17106721E+00 0.34345907E+02 0.60799861E-02 0.16406079E-01 0.21089269E-01 0.27095966E-01 0.34789706E-01 0.44625695E-01 0.57167627E-01 0.73102654E-01 0.93249920E-01 0.11855505E+00 0.15005931E+00 0.18882823E+00 0.23582135E+00 0.29167959E+00 0.35639825E+00 0.42885328E+00 0.50621928E+00 0.58353299E+00 0.65389800E+00 0.70968958E+00 0.74441874E+00 0.75428126E+00 0.73869884E+00 0.69997693E+00 0.64253343E+00 0.57203012E+00 0.49457065E+00 0.41601449E+00 0.34141212E+00 0.27452240E+00 0.21744768E+00 0.17060905E+00 0.34589838E+02 0.52933818E-02 0.15311619E-01 0.19684178E-01 0.25293842E-01 0.32481452E-01 0.41674541E-01 0.53403736E-01 0.68317730E-01 0.87192462E-01 0.11092703E+00 0.14051490E+00 0.17697507E+00 0.22122602E+00 0.27388557E+00 0.33497981E+00 0.40354057E+00 0.47710240E+00 0.55126529E+00 0.61974680E+00 0.67534967E+00 0.71167765E+00 0.72470467E+00 0.71341488E+00 0.67955803E+00 0.62698421E+00 0.56088362E+00 0.48705783E+00 0.41125130E+00 0.33855684E+00 0.27288103E+00 0.21652005E+00 0.17007806E+00 0.34865362E+02 0.42988322E-02 0.13803955E-01 0.17748772E-01 0.22811876E-01 0.29303074E-01 0.37612265E-01 0.48225570E-01 0.61740932E-01 0.78879492E-01 0.10048594E+00 0.12750680E+00 0.16093091E+00 0.20167343E+00 0.25038759E+00 0.30719605E+00 0.37133812E+00 0.44073802E+00 0.51158646E+00 0.57825873E+00 0.63402243E+00 0.67256076E+00 0.68955505E+00 0.68346072E+00 0.65539108E+00 0.60856371E+00 0.54764661E+00 0.47810480E+00 0.40555260E+00 0.33512941E+00 0.27090915E+00 0.21541051E+00 0.16945060E+00 0.35177502E+02 0.32036510E-02 0.11922855E-01 0.15333316E-01 0.19713129E-01 0.25332844E-01 0.32534518E-01 0.41747356E-01 0.53504017E-01 0.68454906E-01 0.87375069E-01 0.11115410E+00 0.14075372E+00 0.17711253E+00 0.22097733E+00 0.27265121E+00 0.33166546E+00 0.39639188E+00 0.46364707E+00 0.52850428E+00 0.58473785E+00 0.62610767E+00 0.64793190E+00 0.64803303E+00 0.62679159E+00 0.58671527E+00 0.53188881E+00 0.46739691E+00 0.39870143E+00 0.33098883E+00 0.26852004E+00 0.21406796E+00 0.16869735E+00 0.35532279E+02 0.21475974E-02 0.97679395E-02 0.12565100E-01 0.16159765E-01 0.20776487E-01 0.26700729E-01 0.34293470E-01 0.44007610E-01 0.56404769E-01 0.72169052E-01 0.92110796E-01 0.11714746E+00 0.14824104E+00 0.18626543E+00 0.23178148E+00 0.28471996E+00 0.34400007E+00 0.40713240E+00 0.46994375E+00 0.52677368E+00 0.57148059E+00 0.59896191E+00 0.60629355E+00 0.59300659E+00 0.56080180E+00 0.51310247E+00 0.45455384E+00 0.39043067E+00 0.32595922E+00 0.26560469E+00 0.21242815E+00 0.16778161E+00 0.35936951E+02 0.12617719E-02 0.74923895E-02 0.96406094E-02 0.12403465E-01 0.15955737E-01 0.20521002E-01 0.26384460E-01 0.33908376E-01 0.43549909E-01 0.55879977E-01 0.71599524E-01 0.91544795E-01 0.11666491E+00 0.14794332E+00 0.18622640E+00 0.23193293E+00 0.28465765E+00 0.34272838E+00 0.40283143E+00 0.45997680E+00 0.50819679E+00 0.54195029E+00 0.55745648E+00 0.55325724E+00 0.53011994E+00 0.49070045E+00 0.43912051E+00 0.38041225E+00 0.31982031E+00 0.26202474E+00 0.21040890E+00 0.16665648E+00 0.36400326E+02 0.62680983E-03 0.52850502E-02 0.68025786E-02 0.87560523E-02 0.11270847E-01 0.14508471E-01 0.18676972E-01 0.24044269E-01 0.30954989E-01 0.39851225E-01 0.51296636E-01 0.66000722E-01 0.84833759E-01 0.10881020E+00 0.13899905E+00 0.17630580E+00 0.22109076E+00 0.27265878E+00 0.32874280E+00 0.38522408E+00 0.43648999E+00 0.47663461E+00 0.50094789E+00 0.50682683E+00 0.49393965E+00 0.46402648E+00 0.42056183E+00 0.36824601E+00 0.31229582E+00 0.25760292E+00 0.20790332E+00 0.16526035E+00 0.36933170E+02 0.25023190E-03 0.33425843E-02 0.43040608E-02 0.55431039E-02 0.71406270E-02 0.92017255E-02 0.11863329E-01 0.15304539E-01 0.19760683E-01 0.25542455E-01 0.33061686E-01 0.42864730E-01 0.55671603E-01 0.72410355E-01 0.94216238E-01 0.12233270E+00 0.15782761E+00 0.20107717E+00 0.25109755E+00 0.30497253E+00 0.35780193E+00 0.40356718E+00 0.43666824E+00 0.45322042E+00 0.45158796E+00 0.43238890E+00 0.39826778E+00 0.35345105E+00 0.30304079E+00 0.25211130E+00 0.20477077E+00 0.16351074E+00 0.37548744E+02 0.74713752E-04 0.18287766E-02 0.23560030E-02 0.30363843E-02 0.39153248E-02 0.50523970E-02 0.65262876E-02 0.84418205E-02 0.10940108E-01 0.14213438E-01 0.18527269E-01 0.24252492E-01 0.31911262E-01 0.42236862E-01 0.56236558E-01 0.75216053E-01 0.10067080E+00 0.13391119E+00 0.17536185E+00 0.22370452E+00 0.27531963E+00 0.32461421E+00 0.36538055E+00 0.39242688E+00 0.40260324E+00 0.39513675E+00 0.37157987E+00 0.33546575E+00 0.29163063E+00 0.24525847E+00 0.20082623E+00 0.16129671E+00 0.38263519E+02 0.15083093E-04 0.82304395E-03 0.10610220E-02 0.13686904E-02 0.17671551E-02 0.22844583E-02 0.29582633E-02 0.38398537E-02 0.50002346E-02 0.65396434E-02 0.86026160E-02 0.11402020E-01 0.15257140E-01 0.20652240E-01 0.28320159E-01 0.39341566E-01 0.55206803E-01 0.77702911E-01 0.10842704E+00 0.14785712E+00 0.19430159E+00 0.24345786E+00 0.28920277E+00 0.32530378E+00 0.34699057E+00 0.35180417E+00 0.33985682E+00 0.31366605E+00 0.27755647E+00 0.23667729E+00 0.19582816E+00 0.15846972E+00 0.39098135E+02 0.17861993E-05 0.28385100E-03 0.36624341E-03 0.47301928E-03 0.61176673E-03 0.79272613E-03 0.10299345E-02 0.13430092E-02 0.17600092E-02 0.23221448E-02 0.30917057E-02 0.41656317E-02 0.56989506E-02 0.79451316E-02 0.11323897E-01 0.16527976E-01 0.24666221E-01 0.37381188E-01 0.56749953E-01 0.84677518E-01 0.12170708E+00 0.16579462E+00 0.21206932E+00 0.25405854E+00 0.28559959E+00 0.30235524E+00 0.30260558E+00 0.28741859E+00 0.26023471E+00 0.22591581E+00 0.18946530E+00 0.15483227E+00 0.40078725E+02 0.10137783E-06 0.67820580E-04 0.87608310E-04 0.11333373E-03 0.14690967E-03 0.19096793E-03 0.24920619E-03 0.32695330E-03 0.43212060E-03 0.57685188E-03 0.78046827E-03 0.10748647E-02 0.15146286E-02 0.21963359E-02 0.32955492E-02 0.51366228E-02 0.83169972E-02 0.13898146E-01 0.23601063E-01 0.39752809E-01 0.64569526E-01 0.98693662E-01 0.13981958E+00 0.18267788E+00 0.22059734E+00 0.24755349E+00 0.25971234E+00 0.25619569E+00 0.23904674E+00 0.21243865E+00 0.18134415E+00 0.15012410E+00 0.41238724E+02 0.20593675E-08 0.97042919E-05 0.12555342E-04 0.16277730E-04 0.21164767E-04 0.27629725E-04 0.36270683E-04 0.47981050E-04 0.64144685E-04 0.86992861E-04 0.12028146E-03 0.17062439E-03 0.25021971E-03 0.38262643E-03 0.61537988E-03 0.10480111E-02 0.18937633E-02 0.36082647E-02 0.71214047E-02 0.14127219E-01 0.27118484E-01 0.48595298E-01 0.79345763E-01 0.11693832E+00 0.15588193E+00 0.18943305E+00 0.21180363E+00 0.21978984E+00 0.21343605E+00 0.19565341E+00 0.17098335E+00 0.14400752E+00 0.42621440E+02 0.97498653E-11 0.67132174E-06 0.87041546E-06 0.11318610E-05 0.14778475E-05 0.19405591E-05 0.25682397E-05 0.34360165E-05 0.46660052E-05 0.64662753E-05 0.92099304E-05 0.13603834E-04 0.21068530E-04 0.34643058E-04 0.61261420E-04 0.11776006E-03 0.24722597E-03 0.56341270E-03 0.13646068E-02 0.33830833E-02 0.81670881E-02 0.18246544E-01 0.36335255E-01 0.63406986E-01 0.97049694E-01 0.13171517E+00 0.16072230E+00 0.17866575E+00 0.18310418E+00 0.17498970E+00 0.15782841E+00 0.13605671E+00 ============================= # testRHF # x rho(x) EDR(x;u1) EDR(x;u2)... ============================= # UHF # x rho(x) EDR(x;u1) EDR(x;u2)... -0.82284241E+01 0.27359055E-10 0.11245261E-05 0.14580098E-05 0.18959197E-05 0.24754071E-05 0.32503493E-05 0.43014926E-05 0.57545485E-05 0.78137945E-05 0.10827170E-04 0.15418300E-04 0.22767975E-04 0.35247240E-04 0.57922821E-04 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