Coordinates Singlet: Table S5. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC1Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.047626 2 26 0 0.000000 -1.734110 0.025956 3 15 0 1.622132 -1.852415 -1.507748 4 15 0 1.652412 -1.886371 1.505535 5 6 0 -1.019000 -3.317982 1.067241 6 6 0 -1.860942 -2.180086 0.941553 7 6 0 -2.043846 -1.932682 -0.454462 8 6 0 -1.291270 -2.894900 -1.175840 9 6 0 -0.656074 -3.761737 -0.228598 10 6 0 3.281846 -1.637755 -0.696754 11 6 0 1.829499 -3.437669 -2.384102 12 6 0 1.581871 -0.675073 -2.897218 13 6 0 3.157662 -1.161586 0.747835 14 6 0 1.494121 -1.064964 3.116156 15 6 0 2.191518 -3.575172 1.932537 16 1 0 -0.709737 -3.766546 2.003519 17 1 0 -2.323421 -1.648169 1.764319 18 1 0 -2.658147 -1.156131 -0.895211 19 1 0 -1.244087 -2.981721 -2.255514 20 1 0 -0.032911 -4.616491 -0.458550 21 1 0 3.771420 -2.617608 -0.727917 22 1 0 3.912906 -0.968274 -1.290942 23 1 0 0.940941 -3.686119 -2.969329 24 1 0 2.681301 -3.378255 -3.068322 25 1 0 2.015161 -4.249739 -1.676515 26 1 0 2.539877 -0.658087 -3.425330 27 1 0 0.808966 -0.985620 -3.606197 28 1 0 1.335777 0.329922 -2.542828 29 1 0 4.045506 -1.422364 1.333689 30 1 0 3.052358 -0.074841 0.798013 31 1 0 1.231045 -0.013769 2.963731 32 1 0 0.700885 -1.534457 3.704880 33 1 0 2.426247 -1.126235 3.685692 34 1 0 3.112743 -3.542372 2.521703 35 1 0 1.433843 -4.099053 2.519073 36 1 0 2.379410 -4.159817 1.027413 37 26 0 0.000000 1.734110 0.025956 38 15 0 -1.622132 1.852415 -1.507748 39 15 0 -1.652412 1.886371 1.505535 40 6 0 1.019000 3.317982 1.067241 41 6 0 1.860942 2.180086 0.941553 42 6 0 2.043846 1.932682 -0.454462 43 6 0 1.291270 2.894900 -1.175840 44 6 0 0.656074 3.761737 -0.228598 45 6 0 -3.281846 1.637755 -0.696754 46 6 0 -1.829499 3.437669 -2.384102 47 6 0 -1.581871 0.675073 -2.897218 48 6 0 -3.157662 1.161586 0.747835 49 6 0 -1.494121 1.064964 3.116156 50 6 0 -2.191518 3.575172 1.932537 51 1 0 0.709737 3.766546 2.003519 52 1 0 2.323421 1.648169 1.764319 53 1 0 2.658147 1.156131 -0.895211 54 1 0 1.244087 2.981721 -2.255514 55 1 0 0.032911 4.616491 -0.458550 56 1 0 -3.771420 2.617608 -0.727917 57 1 0 -3.912906 0.968274 -1.290942 58 1 0 -0.940941 3.686119 -2.969329 59 1 0 -2.681301 3.378255 -3.068322 60 1 0 -2.015161 4.249739 -1.676515 61 1 0 -2.539877 0.658087 -3.425330 62 1 0 -0.808966 0.985620 -3.606197 63 1 0 -1.335777 -0.329922 -2.542828 64 1 0 -4.045506 1.422364 1.333689 65 1 0 -3.052358 0.074841 0.798013 66 1 0 -1.231045 0.013769 2.963731 67 1 0 -0.700885 1.534457 3.704880 68 1 0 -2.426247 1.126235 3.685692 69 1 0 -3.112743 3.542372 2.521703 70 1 0 -1.433843 4.099053 2.519073 71 1 0 -2.379410 4.159817 1.027413 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4793.543693 Sum of electronic and thermal Energies= -4793.506832 Sum of electronic and thermal Enthalpies= -4793.505887 Sum of electronic and thermal Free Energies= -4793.606440 Table S6. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC2Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002002 0.646146 -0.005151 2 6 0 0.002002 -0.646146 -0.005151 3 26 0 0.002002 2.442267 -0.030306 4 15 0 1.599194 2.540693 1.525751 5 15 0 1.700205 2.356071 -1.447052 6 6 0 -1.020228 3.814779 -1.251995 7 6 0 -1.899925 2.744609 -0.917512 8 6 0 -2.030992 2.711716 0.496973 9 6 0 -1.228119 3.755921 1.036340 10 6 0 -0.603572 4.450632 -0.047547 11 6 0 3.256061 2.196762 0.776537 12 6 0 1.855899 4.109783 2.410670 13 6 0 1.420196 1.325453 2.867042 14 6 0 3.087141 1.527552 -0.582614 15 6 0 1.456641 1.413165 -2.978886 16 6 0 2.390060 3.947780 -1.999336 17 1 0 -0.731480 4.101963 -2.256478 18 1 0 -2.365873 2.065748 -1.621224 19 1 0 -2.612531 1.998700 1.068372 20 1 0 -1.131750 3.997589 2.088086 21 1 0 0.043499 5.315641 0.028758 22 1 0 3.771760 3.158140 0.668522 23 1 0 3.863428 1.594737 1.459642 24 1 0 0.990470 4.360110 3.028423 25 1 0 2.728938 4.034584 3.065811 26 1 0 2.024138 4.927267 1.704852 27 1 0 2.238241 1.409210 3.588640 28 1 0 0.473093 1.485768 3.390173 29 1 0 1.406514 0.319855 2.434393 30 1 0 4.007319 1.560773 -1.175409 31 1 0 2.790787 0.477511 -0.466492 32 1 0 1.203215 0.380480 -2.719315 33 1 0 0.633754 1.834050 -3.563329 34 1 0 2.359445 1.421358 -3.596519 35 1 0 3.290746 3.795324 -2.601279 36 1 0 1.663485 4.494587 -2.605196 37 1 0 2.646181 4.574115 -1.140080 38 26 0 -0.002002 -2.442267 -0.030306 39 15 0 -1.599194 -2.540693 1.525751 40 15 0 -1.700205 -2.356071 -1.447052 41 6 0 1.020228 -3.814779 -1.251995 42 6 0 1.899925 -2.744609 -0.917512 43 6 0 2.030992 -2.711716 0.496973 44 6 0 1.228119 -3.755921 1.036340 45 6 0 0.603572 -4.450632 -0.047547 46 6 0 -3.256061 -2.196762 0.776537 47 6 0 -1.855899 -4.109783 2.410670 48 6 0 -1.420196 -1.325453 2.867042 49 6 0 -3.087141 -1.527552 -0.582614 50 6 0 -1.456641 -1.413165 -2.978886 51 6 0 -2.390060 -3.947780 -1.999336 52 1 0 0.731480 -4.101963 -2.256478 53 1 0 2.365873 -2.065748 -1.621224 54 1 0 2.612531 -1.998700 1.068372 55 1 0 1.131750 -3.997589 2.088086 56 1 0 -0.043499 -5.315641 0.028758 57 1 0 -3.771760 -3.158140 0.668522 58 1 0 -3.863428 -1.594737 1.459642 59 1 0 -0.990470 -4.360110 3.028423 60 1 0 -2.728938 -4.034584 3.065811 61 1 0 -2.024138 -4.927267 1.704852 62 1 0 -2.238241 -1.409210 3.588640 63 1 0 -0.473093 -1.485768 3.390173 64 1 0 -1.406514 -0.319855 2.434393 65 1 0 -4.007319 -1.560773 -1.175409 66 1 0 -2.790787 -0.477511 -0.466492 67 1 0 -1.203215 -0.380480 -2.719315 68 1 0 -0.633754 -1.834050 -3.563329 69 1 0 -2.359445 -1.421358 -3.596519 70 1 0 -3.290746 -3.795324 -2.601279 71 1 0 -1.663485 -4.494587 -2.605196 72 1 0 -2.646181 -4.574115 -1.140080 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4831.610518 Sum of electronic and thermal Energies= -4831.571492 Sum of electronic and thermal Enthalpies= -4831.570547 Sum of electronic and thermal Free Energies= -4831.679556 Table S7. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC3Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.298022 0.050864 2 6 0 0.000000 0.000000 0.054269 3 6 0 0.000000 -1.298022 0.050864 4 26 0 -0.000520 3.033113 0.087638 5 15 0 -1.442453 3.111265 -1.612936 6 15 0 -1.784736 2.961276 1.392406 7 6 0 0.943950 4.373074 1.412166 8 6 0 1.815332 3.290752 1.117771 9 6 0 2.053978 3.293866 -0.294055 10 6 0 1.321840 4.369594 -0.858815 11 6 0 0.619217 5.039262 0.192515 12 6 0 -3.158237 2.868146 -0.961241 13 6 0 -1.575209 4.643910 -2.584579 14 6 0 -1.237630 1.823716 -2.881990 15 6 0 -3.119107 2.183003 0.401905 16 6 0 -1.669408 1.986267 2.918600 17 6 0 -2.488332 4.554443 1.922520 18 1 0 0.584282 4.640829 2.398840 19 1 0 2.221716 2.588208 1.833808 20 1 0 2.670717 2.590489 -0.837961 21 1 0 1.303232 4.638097 -1.907753 22 1 0 -0.006054 5.917199 0.090187 23 1 0 -3.614173 3.861577 -0.872904 24 1 0 -3.765965 2.311693 -1.681789 25 1 0 -0.673172 4.809821 -3.177924 26 1 0 -2.425403 4.584787 -3.270637 27 1 0 -1.719606 5.504642 -1.926340 28 1 0 -1.986779 1.925921 -3.672475 29 1 0 -0.241657 1.896757 -3.327470 30 1 0 -1.329529 0.836487 -2.418822 31 1 0 -4.084888 2.242348 0.915020 32 1 0 -2.862407 1.120220 0.300864 33 1 0 -1.352658 0.967731 2.675720 34 1 0 -0.926354 2.424812 3.589819 35 1 0 -2.629792 1.951615 3.441027 36 1 0 -3.430211 4.405582 2.458759 37 1 0 -1.797356 5.080691 2.585453 38 1 0 -2.675205 5.196782 1.057171 39 26 0 0.000520 -3.033113 0.087638 40 15 0 1.442453 -3.111265 -1.612936 41 15 0 1.784736 -2.961276 1.392406 42 6 0 -0.943950 -4.373074 1.412166 43 6 0 -1.815332 -3.290752 1.117771 44 6 0 -2.053978 -3.293866 -0.294055 45 6 0 -1.321840 -4.369594 -0.858815 46 6 0 -0.619217 -5.039262 0.192515 47 6 0 3.158237 -2.868146 -0.961241 48 6 0 1.575209 -4.643910 -2.584579 49 6 0 1.237630 -1.823716 -2.881990 50 6 0 3.119107 -2.183003 0.401905 51 6 0 1.669408 -1.986267 2.918600 52 6 0 2.488332 -4.554443 1.922520 53 1 0 -0.584282 -4.640829 2.398840 54 1 0 -2.221716 -2.588208 1.833808 55 1 0 -2.670717 -2.590489 -0.837961 56 1 0 -1.303232 -4.638097 -1.907753 57 1 0 0.006054 -5.917199 0.090187 58 1 0 3.614173 -3.861577 -0.872904 59 1 0 3.765965 -2.311693 -1.681789 60 1 0 0.673172 -4.809821 -3.177924 61 1 0 2.425403 -4.584787 -3.270637 62 1 0 1.719606 -5.504642 -1.926340 63 1 0 1.986779 -1.925921 -3.672475 64 1 0 0.241657 -1.896757 -3.327470 65 1 0 1.329529 -0.836487 -2.418822 66 1 0 4.084888 -2.242348 0.915020 67 1 0 2.862407 -1.120220 0.300864 68 1 0 1.352658 -0.967731 2.675720 69 1 0 0.926354 -2.424812 3.589819 70 1 0 2.629792 -1.951615 3.441027 71 1 0 3.430211 -4.405582 2.458759 72 1 0 1.797356 -5.080691 2.585453 73 1 0 2.675205 -5.196782 1.057171 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4869.721057 Sum of electronic and thermal Energies= -4869.683067 Sum of electronic and thermal Enthalpies= -4869.682123 Sum of electronic and thermal Free Energies= -4869.787778 Table S8. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC4Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907213 -0.354690 -0.016899 2 6 0 0.648682 -0.110397 -0.004151 3 6 0 -0.648803 0.111221 -0.002234 4 6 0 -1.907362 0.355557 -0.010788 5 26 0 3.647052 -0.733302 -0.004355 6 15 0 4.078243 0.870721 -1.491639 7 15 0 3.946296 0.867391 1.492376 8 6 0 4.744795 -2.090429 1.162143 9 6 0 3.506736 -2.687787 0.790440 10 6 0 3.456793 -2.742055 -0.630577 11 6 0 4.659069 -2.172518 -1.134360 12 6 0 5.466438 -1.767351 -0.024504 13 6 0 4.102976 2.524306 -0.658838 14 6 0 5.666370 0.823902 -2.379576 15 6 0 2.853730 1.019723 -2.826976 16 6 0 3.427446 2.439190 0.706293 17 6 0 3.002433 0.746298 3.037046 18 6 0 5.657452 1.172827 2.034756 19 1 0 5.080895 -1.918331 2.178192 20 1 0 2.729028 -3.013531 1.468665 21 1 0 2.632062 -3.113724 -1.223902 22 1 0 4.922084 -2.080110 -2.181229 23 1 0 6.454172 -1.326177 -0.073279 24 1 0 5.153736 2.816969 -0.547796 25 1 0 3.636579 3.278238 -1.300335 26 1 0 5.719443 -0.042552 -3.042763 27 1 0 5.784859 1.724578 -2.989405 28 1 0 6.500771 0.770981 -1.675411 29 1 0 3.131514 1.812156 -3.528209 30 1 0 2.781787 0.074836 -3.371801 31 1 0 1.873494 1.239049 -2.395965 32 1 0 3.670088 3.300770 1.337367 33 1 0 2.336866 2.393826 0.602390 34 1 0 1.936026 0.683467 2.807215 35 1 0 3.288484 -0.154395 3.586219 36 1 0 3.184469 1.614620 3.677020 37 1 0 5.708273 2.045737 2.692358 38 1 0 6.048901 0.310853 2.580549 39 1 0 6.308788 1.346129 1.173361 40 26 0 -3.647329 0.733372 0.007796 41 15 0 -4.077603 -0.846231 -1.505510 42 15 0 -3.946090 -0.891719 1.478025 43 6 0 -4.745179 2.071375 1.195942 44 6 0 -3.507665 2.675270 0.833061 45 6 0 -3.458432 2.751878 -0.586949 46 6 0 -4.660633 2.189654 -1.099036 47 6 0 -5.467222 1.766581 0.004675 48 6 0 -4.099904 -2.513426 -0.700251 49 6 0 -5.666495 -0.786548 -2.391332 50 6 0 -2.854002 -0.971496 -2.844108 51 6 0 -3.425450 -2.450039 0.666665 52 6 0 -3.003152 -0.794875 3.024978 53 6 0 -5.657237 -1.207388 2.014509 54 1 0 -5.080652 1.883073 2.209326 55 1 0 -2.729804 2.990755 1.515943 56 1 0 -2.634208 3.133323 -1.174752 57 1 0 -4.924090 2.113523 -2.147109 58 1 0 -6.454686 1.325553 -0.050584 59 1 0 -5.150227 -2.809719 -0.594850 60 1 0 -3.631777 -3.255806 -1.353839 61 1 0 -5.720962 0.090502 -3.040332 62 1 0 -5.784602 -1.677310 -3.015627 63 1 0 -6.500416 -0.745892 -1.685782 64 1 0 -3.131346 -1.752559 -3.558153 65 1 0 -2.783690 -0.017639 -3.373289 66 1 0 -1.873138 -1.196697 -2.417580 67 1 0 -3.667836 -3.322044 1.283353 68 1 0 -2.334847 -2.402047 0.564301 69 1 0 -1.936676 -0.727388 2.796790 70 1 0 -3.290283 0.096582 3.588464 71 1 0 -3.184767 -1.673582 3.650738 72 1 0 -5.707427 -2.090206 2.658803 73 1 0 -6.050164 -0.354244 2.572971 74 1 0 -6.307760 -1.368512 1.150140 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4907.775872 Sum of electronic and thermal Energies= -4907.734635 Sum of electronic and thermal Enthalpies= -4907.733691 Sum of electronic and thermal Free Energies= -4907.850696 Table S9. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC5Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552004 0.036729 -0.386471 2 6 0 1.277471 0.018915 -0.173541 3 6 0 -0.000487 0.018633 0.004085 4 6 0 -1.278509 0.016961 0.181197 5 6 0 -2.553485 0.031912 0.391728 6 26 0 4.260150 0.033722 -0.722553 7 15 0 4.654691 1.470375 0.937038 8 15 0 4.535377 -1.547081 0.798576 9 6 0 5.372133 -1.073902 -2.127157 10 6 0 4.135285 -0.673915 -2.700167 11 6 0 4.093176 0.757047 -2.694285 12 6 0 5.296893 1.227236 -2.109972 13 6 0 6.094005 0.095696 -1.744036 14 6 0 4.714011 0.544808 2.540293 15 6 0 6.219376 2.400244 0.933708 16 6 0 3.398677 2.761982 1.178441 17 6 0 4.029085 -0.812124 2.401537 18 6 0 3.566762 -3.070470 0.622835 19 6 0 6.237829 -2.126073 1.086689 20 1 0 5.703765 -2.097550 -1.997594 21 1 0 3.359952 -1.333583 -3.066612 22 1 0 3.276780 1.370806 -3.050657 23 1 0 5.565023 2.267078 -1.969436 24 1 0 7.080170 0.120977 -1.297953 25 1 0 5.771755 0.411097 2.796982 26 1 0 4.273200 1.144228 3.343012 27 1 0 6.242249 3.123730 0.115532 28 1 0 6.335614 2.948397 1.873470 29 1 0 7.069692 1.722797 0.819743 30 1 0 3.664809 3.418705 2.011838 31 1 0 3.304902 3.362906 0.270280 32 1 0 2.428885 2.298219 1.376807 33 1 0 4.268075 -1.475733 3.239531 34 1 0 2.938047 -0.700141 2.369269 35 1 0 2.505314 -2.821798 0.548424 36 1 0 3.858465 -3.598159 -0.288923 37 1 0 3.723071 -3.738100 1.475144 38 1 0 6.277684 -2.814373 1.936168 39 1 0 6.621574 -2.647384 0.206281 40 1 0 6.901396 -1.280541 1.289305 41 26 0 -4.262394 0.025752 0.723339 42 15 0 -4.651233 1.481022 -0.921420 43 15 0 -4.534180 -1.537910 -0.815968 44 6 0 -5.378501 -1.096843 2.112674 45 6 0 -4.142844 -0.704038 2.693167 46 6 0 -4.099915 0.726881 2.703420 47 6 0 -5.301937 1.204298 2.121450 48 6 0 -6.098796 0.077406 1.740954 49 6 0 -4.707037 0.573081 -2.534866 50 6 0 -6.214785 2.412687 -0.911986 51 6 0 -3.393023 2.773640 -1.145422 52 6 0 -4.022839 -0.785493 -2.409172 53 6 0 -3.566836 -3.063680 -0.654179 54 6 0 -6.236032 -2.112696 -1.115592 55 1 0 -5.710413 -2.118771 1.970848 56 1 0 -3.368781 -1.368230 3.054116 57 1 0 -3.284026 1.336118 3.068627 58 1 0 -5.569153 2.245799 1.991896 59 1 0 -7.083855 0.108234 1.292790 60 1 0 -5.764176 0.442501 -2.795563 61 1 0 -4.264095 1.181076 -3.329897 62 1 0 -6.238698 3.127328 -0.086094 63 1 0 -6.328076 2.971085 -1.846048 64 1 0 -7.066162 1.735102 -0.807336 65 1 0 -3.656479 3.440185 -1.971824 66 1 0 -3.300379 3.363991 -0.230253 67 1 0 -2.423419 2.310858 -1.346987 68 1 0 -4.259493 -1.439706 -3.255187 69 1 0 -2.931872 -0.674144 -2.372404 70 1 0 -2.505505 -2.816426 -0.573670 71 1 0 -3.861657 -3.601310 0.250725 72 1 0 -3.720803 -3.721725 -1.514342 73 1 0 -6.273736 -2.791390 -1.972886 74 1 0 -6.622721 -2.643609 -0.242262 75 1 0 -6.898495 -1.264513 -1.310692 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4945.878829 Sum of electronic and thermal Energies= -4945.837603 Sum of electronic and thermal Enthalpies= -4945.836659 Sum of electronic and thermal Free Energies= -4945.952763 Table S10. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC6Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.196376 -0.422410 -0.017140 2 6 0 1.928410 -0.229602 -0.005563 3 6 0 0.631406 -0.077314 -0.005012 4 6 0 -0.631422 0.077144 -0.005109 5 6 0 -1.928420 0.229449 -0.005864 6 6 0 -3.196374 0.422325 -0.017683 7 26 0 4.941507 -0.729995 0.001078 8 15 0 5.303908 0.875187 -1.501236 9 15 0 5.169976 0.890001 1.488414 10 6 0 6.085080 -2.038421 1.180217 11 6 0 4.868021 -2.679310 0.813184 12 6 0 4.821667 -2.747993 -0.608534 13 6 0 6.004684 -2.143428 -1.115893 14 6 0 6.796125 -1.699941 -0.008817 15 6 0 5.271662 2.533554 -0.678095 16 6 0 6.888694 0.882142 -2.396744 17 6 0 4.068348 0.972448 -2.830843 18 6 0 4.596050 2.434658 0.686239 19 6 0 4.223441 0.745333 3.028985 20 6 0 6.865640 1.266144 2.036267 21 1 0 6.413070 -1.844510 2.194987 22 1 0 4.100051 -3.024771 1.492786 23 1 0 4.009730 -3.151873 -1.198509 24 1 0 6.264730 -2.049769 -2.163366 25 1 0 7.768362 -1.225951 -0.060655 26 1 0 6.312058 2.861234 -0.566242 27 1 0 4.781714 3.267918 -1.324783 28 1 0 6.969450 0.014689 -3.055871 29 1 0 6.971594 1.783381 -3.011664 30 1 0 7.727638 0.862509 -1.696196 31 1 0 4.316141 1.767679 -3.540078 32 1 0 4.023323 0.021034 -3.367021 33 1 0 3.083140 1.163484 -2.397912 34 1 0 4.804564 3.310284 1.310189 35 1 0 3.507971 2.349894 0.580470 36 1 0 3.161484 0.637753 2.796024 37 1 0 4.542158 -0.138765 3.587051 38 1 0 4.367498 1.625806 3.661966 39 1 0 6.879675 2.146219 2.686163 40 1 0 7.286732 0.424521 2.591731 41 1 0 7.513987 1.456097 1.176078 42 26 0 -4.941485 0.729998 0.000113 43 15 0 -5.303897 -0.877150 -1.500099 44 15 0 -5.170051 -0.888034 1.489568 45 6 0 -6.085002 2.040017 1.177534 46 6 0 -4.867913 2.680369 0.809668 47 6 0 -4.821547 2.747187 -0.612139 48 6 0 -6.004591 2.142012 -1.118712 49 6 0 -6.796059 1.700014 -0.011058 50 6 0 -5.271727 -2.534434 -0.674774 51 6 0 -6.888647 -0.885244 -2.395658 52 6 0 -4.068291 -0.976197 -2.829531 53 6 0 -4.596155 -2.433769 0.689447 54 6 0 -4.223575 -0.741370 3.029986 55 6 0 -6.865751 -1.263392 2.037849 56 1 0 -6.413008 1.847455 2.192555 57 1 0 -4.099927 3.026679 1.488820 58 1 0 -4.009587 3.150254 -1.202637 59 1 0 -6.264636 2.046995 -2.166062 60 1 0 -7.768322 1.226013 -0.062280 61 1 0 -6.312135 -2.861934 -0.562524 62 1 0 -4.781781 -3.269661 -1.320483 63 1 0 -6.969349 -0.018663 -3.055938 64 1 0 -6.971547 -1.787294 -3.009387 65 1 0 -7.727617 -0.864658 -1.695171 66 1 0 -4.316076 -1.772356 -3.537725 67 1 0 -4.023222 -0.025492 -3.366960 68 1 0 -3.083103 -1.166687 -2.396312 69 1 0 -4.804727 -3.308562 1.314544 70 1 0 -3.508069 -2.349190 0.583606 71 1 0 -3.161604 -0.634135 2.796936 72 1 0 -4.542292 0.143474 3.586869 73 1 0 -4.367698 -1.621001 3.664122 74 1 0 -6.879849 -2.142607 2.688908 75 1 0 -7.286838 -0.421019 2.592179 76 1 0 -7.514067 -1.454458 1.177884 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4983.938100 Sum of electronic and thermal Energies= -4983.894825 Sum of electronic and thermal Enthalpies= -4983.893881 Sum of electronic and thermal Free Energies= -4984.016181 Table S11. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC7Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 5.891775 1.470256 0.946607 2 15 0 5.771099 -1.545560 0.811774 3 6 0 5.872591 0.551802 2.555336 4 1 0 6.916561 0.421420 2.864723 5 1 0 5.391214 1.154230 3.332044 6 6 0 5.197269 -0.807234 2.390337 7 1 0 5.401904 -1.468448 3.239246 8 1 0 4.108480 -0.697863 2.311735 9 6 0 7.464144 2.385717 1.008142 10 1 0 7.533944 3.097659 0.182500 11 1 0 7.540524 2.945285 1.945286 12 1 0 8.311940 1.698594 0.944019 13 6 0 4.638835 2.774824 1.124178 14 1 0 4.873572 3.434431 1.964694 15 1 0 4.591194 3.370490 0.208967 16 1 0 3.656598 2.321772 1.281327 17 6 0 4.810160 -3.068705 0.597003 18 1 0 3.753276 -2.820037 0.474215 19 1 0 5.141980 -3.598645 -0.299603 20 1 0 4.927590 -3.734169 1.457213 21 6 0 7.459748 -2.124692 1.173238 22 1 0 7.463117 -2.814600 2.022414 23 1 0 7.881738 -2.643917 0.309242 24 1 0 8.113221 -1.279011 1.406070 25 26 0 5.559927 0.031609 -0.721901 26 6 0 6.631150 1.225032 -2.079617 27 6 0 5.450947 0.743169 -2.701850 28 1 0 6.886530 2.267652 -1.935081 29 6 0 7.424463 0.100629 -1.683036 30 6 0 5.503203 -0.687042 -2.699408 31 1 0 4.640622 1.348647 -3.085346 32 6 0 6.723488 -1.075509 -2.083741 33 1 0 8.394882 0.135046 -1.204090 34 1 0 4.743495 -1.353443 -3.085923 35 1 0 7.057269 -2.096207 -1.937275 36 6 0 3.839263 0.037667 -0.439976 37 6 0 2.560882 0.021193 -0.265657 38 6 0 1.275992 0.018519 -0.133907 39 6 0 -2.560849 0.021195 0.265559 40 6 0 -3.839226 0.037688 0.439897 41 26 0 -5.559877 0.031714 0.721890 42 15 0 -5.891739 1.470129 -0.946818 43 15 0 -5.771232 -1.545674 -0.811532 44 6 0 -6.723433 -1.075136 2.083959 45 6 0 -5.503102 -0.686628 2.699510 46 6 0 -5.450783 0.743580 2.701725 47 6 0 -6.630994 1.225399 2.079474 48 6 0 -7.424371 0.100970 1.683097 49 6 0 -5.872688 0.551433 -2.555409 50 6 0 -7.464072 2.385652 -1.008412 51 6 0 -4.638757 2.774619 -1.124656 52 6 0 -5.197445 -0.807623 -2.390238 53 6 0 -4.810366 -3.068842 -0.596586 54 6 0 -7.459936 -2.124763 -1.172805 55 1 0 -7.057269 -2.095841 1.937671 56 1 0 -4.743407 -1.353003 3.086097 57 1 0 -4.640414 1.349084 3.085091 58 1 0 -6.886335 2.268006 1.934787 59 1 0 -8.394809 0.135358 1.204185 60 1 0 -6.916681 0.421073 -2.864729 61 1 0 -5.391307 1.153712 -3.332230 62 1 0 -7.533805 3.097716 -0.182870 63 1 0 -7.540466 2.945088 -1.945634 64 1 0 -8.311894 1.698575 -0.944156 65 1 0 -4.873507 3.434094 -1.965272 66 1 0 -4.591057 3.370436 -0.209546 67 1 0 -3.656542 2.321507 -1.281772 68 1 0 -5.402168 -1.468952 -3.239037 69 1 0 -4.108645 -0.698310 -2.311711 70 1 0 -3.753461 -2.820213 -0.473894 71 1 0 -5.142165 -3.598630 0.300117 72 1 0 -4.927880 -3.734427 -1.456691 73 1 0 -7.463394 -2.814805 -2.021872 74 1 0 -7.881906 -2.643827 -0.308703 75 1 0 -8.113373 -1.279081 -1.405733 76 6 0 0.000016 0.015220 -0.000061 77 6 0 -1.275960 0.018518 0.133796 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5022.035030 Sum of electronic and thermal Energies= -5021.991688 Sum of electronic and thermal Enthalpies= -5021.990743 Sum of electronic and thermal Free Energies= -5022.112618 Table S12. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC8Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.812445 6.564155 -1.494305 2 15 0 -0.805315 6.414406 1.497561 3 6 0 -2.464527 6.503455 -0.659385 4 1 0 -2.806135 7.538642 -0.540491 5 1 0 -3.196384 6.005705 -1.303000 6 6 0 -2.347155 5.823576 0.701492 7 1 0 -3.221730 6.017054 1.331769 8 1 0 -2.248915 4.737135 0.590550 9 6 0 -0.850842 8.153949 -2.380842 10 1 0 0.010853 8.251898 -3.045207 11 1 0 -1.757478 8.226648 -2.989115 12 1 0 -0.838924 8.988752 -1.675112 13 6 0 -0.901901 5.335337 -2.830596 14 1 0 -1.706716 5.574893 -3.531811 15 1 0 0.045665 5.307990 -3.374731 16 1 0 -1.073991 4.344293 -2.403148 17 6 0 -0.636960 5.458194 3.029732 18 1 0 -0.512072 4.400036 2.788182 19 1 0 0.244602 5.787640 3.585672 20 1 0 -1.516485 5.581748 3.668370 21 6 0 -1.203630 8.100060 2.061324 22 1 0 -2.078500 8.096034 2.718375 23 1 0 -0.363787 8.529871 2.612835 24 1 0 -1.410162 8.751365 1.207167 25 26 0 0.805315 6.221648 -0.003122 26 6 0 2.199517 7.305948 -1.124443 27 6 0 2.818877 6.126376 -0.627983 28 1 0 2.095736 7.570493 -2.169832 29 6 0 1.755064 8.086625 -0.009908 30 6 0 2.759358 6.164109 0.795217 31 1 0 3.227122 5.321731 -1.224928 32 6 0 2.109435 7.372756 1.173035 33 1 0 1.269842 9.053710 -0.053325 34 1 0 3.117458 5.395822 1.467866 35 1 0 1.918780 7.693079 2.190869 36 6 0 0.518800 4.477119 -0.029414 37 6 0 0.337663 3.207170 -0.022730 38 6 0 0.201369 1.911081 -0.022923 39 6 0 0.065042 0.645119 -0.022346 40 6 0 -0.065042 -0.645119 -0.022346 41 6 0 -0.201369 -1.911081 -0.022923 42 6 0 -0.337663 -3.207170 -0.022730 43 6 0 -0.518800 -4.477119 -0.029414 44 26 0 -0.805315 -6.221648 -0.003122 45 15 0 0.812445 -6.564155 -1.494305 46 15 0 0.805315 -6.414406 1.497561 47 6 0 -2.109435 -7.372756 1.173035 48 6 0 -2.759358 -6.164109 0.795217 49 6 0 -2.818877 -6.126376 -0.627983 50 6 0 -2.199517 -7.305948 -1.124443 51 6 0 -1.755064 -8.086625 -0.009908 52 6 0 2.464527 -6.503455 -0.659385 53 6 0 0.850842 -8.153949 -2.380842 54 6 0 0.901901 -5.335337 -2.830596 55 6 0 2.347155 -5.823576 0.701492 56 6 0 0.636960 -5.458194 3.029732 57 6 0 1.203630 -8.100060 2.061324 58 1 0 -1.918780 -7.693079 2.190869 59 1 0 -3.117458 -5.395822 1.467866 60 1 0 -3.227122 -5.321731 -1.224928 61 1 0 -2.095736 -7.570493 -2.169832 62 1 0 -1.269842 -9.053710 -0.053325 63 1 0 2.806135 -7.538642 -0.540491 64 1 0 3.196384 -6.005705 -1.303000 65 1 0 -0.010853 -8.251898 -3.045207 66 1 0 1.757478 -8.226648 -2.989115 67 1 0 0.838924 -8.988752 -1.675112 68 1 0 1.706716 -5.574893 -3.531811 69 1 0 -0.045665 -5.307990 -3.374731 70 1 0 1.073991 -4.344293 -2.403148 71 1 0 3.221730 -6.017054 1.331769 72 1 0 2.248915 -4.737135 0.590550 73 1 0 0.512072 -4.400036 2.788182 74 1 0 -0.244602 -5.787640 3.585672 75 1 0 1.516485 -5.581748 3.668370 76 1 0 2.078500 -8.096034 2.718375 77 1 0 0.363787 -8.529871 2.612835 78 1 0 1.410162 -8.751365 1.207167 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5060.096506 Sum of electronic and thermal Energies= -5060.051149 Sum of electronic and thermal Enthalpies= -5060.050205 Sum of electronic and thermal Free Energies= -5060.177312 Table S13. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC9Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 7.148519 1.483031 0.931112 2 15 0 7.015295 -1.533225 0.841117 3 6 0 7.088131 0.590563 2.553497 4 1 0 8.124258 0.459511 2.888168 5 1 0 6.592615 1.207701 3.309529 6 6 0 6.409094 -0.767272 2.394270 7 1 0 6.590142 -1.416212 3.257904 8 1 0 5.323141 -0.653288 2.288480 9 6 0 8.721840 2.395471 1.016727 10 1 0 8.812744 3.094840 0.182398 11 1 0 8.778098 2.968759 1.947006 12 1 0 9.568858 1.705198 0.982210 13 6 0 5.896085 2.793945 1.059093 14 1 0 6.113971 3.466825 1.893631 15 1 0 5.870288 3.374240 0.133203 16 1 0 4.909200 2.346265 1.201624 17 6 0 6.048808 -3.052971 0.626689 18 1 0 4.996931 -2.798901 0.475388 19 1 0 6.397458 -3.598384 -0.254134 20 1 0 6.141161 -3.706277 1.499202 21 6 0 8.690288 -2.119307 1.253087 22 1 0 8.667778 -2.796163 2.112449 23 1 0 9.129041 -2.654712 0.407466 24 1 0 9.344351 -1.274829 1.488790 25 26 0 6.853453 0.019937 -0.721438 26 6 0 7.961839 1.184976 -2.072759 27 6 0 6.792673 0.701013 -2.714267 28 1 0 8.220576 2.228116 -1.938139 29 6 0 8.738528 0.061962 -1.640780 30 6 0 6.835166 -0.729043 -2.688550 31 1 0 5.994563 1.305375 -3.124264 32 6 0 8.038434 -1.115773 -2.039019 33 1 0 9.698153 0.097553 -1.140604 34 1 0 6.078905 -1.396196 -3.080530 35 1 0 8.361418 -2.136265 -1.868643 36 6 0 5.124078 0.037440 -0.475410 37 6 0 3.844607 0.026679 -0.321771 38 6 0 2.556343 0.025842 -0.212441 39 6 0 1.280232 0.023419 -0.100924 40 6 0 -3.844635 0.026696 0.321982 41 6 0 -5.124116 0.037405 0.475535 42 26 0 -6.853511 0.019873 0.721418 43 15 0 -7.148464 1.483110 -0.931023 44 15 0 -7.015212 -1.533151 -0.841290 45 6 0 -8.038583 -1.115969 2.038807 46 6 0 -6.835364 -0.729291 2.688461 47 6 0 -6.792886 0.700762 2.714316 48 6 0 -7.962008 1.184777 2.072767 49 6 0 -8.738656 0.061798 1.640625 50 6 0 -7.087929 0.590796 -2.553486 51 6 0 -8.721792 2.395533 -1.016684 52 6 0 -5.896041 2.794058 -1.058771 53 6 0 -6.408897 -0.767050 -2.394327 54 6 0 -6.048715 -3.052899 -0.626929 55 6 0 -8.690165 -2.119222 -1.253442 56 1 0 -8.361546 -2.136447 1.868310 57 1 0 -6.079126 -1.396474 3.080433 58 1 0 -5.994811 1.305093 3.124430 59 1 0 -8.220746 2.227927 1.938229 60 1 0 -9.698243 0.097423 1.140378 61 1 0 -8.124026 0.459768 -2.888259 62 1 0 -6.592352 1.208006 -3.309418 63 1 0 -8.812788 3.094809 -0.182287 64 1 0 -8.777973 2.968923 -1.946906 65 1 0 -9.568801 1.705241 -0.982324 66 1 0 -6.113857 3.467004 -1.893274 67 1 0 -5.870349 3.374276 -0.132830 68 1 0 -4.909133 2.346409 -1.201241 69 1 0 -6.589870 -1.415914 -3.258033 70 1 0 -5.322953 -0.653068 -2.288438 71 1 0 -4.996853 -2.798825 -0.475534 72 1 0 -6.397416 -3.598396 0.253823 73 1 0 -6.140998 -3.706131 -1.499505 74 1 0 -8.667585 -2.795961 -2.112893 75 1 0 -9.128954 -2.654754 -0.407920 76 1 0 -9.344236 -1.274730 -1.489071 77 6 0 -1.280248 0.023418 0.101298 78 6 0 -2.556365 0.025854 0.212722 79 6 0 -0.000008 0.023247 0.000182 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5098.189641 Sum of electronic and thermal Energies= -5098.143299 Sum of electronic and thermal Enthalpies= -5098.142355 Sum of electronic and thermal Free Energies= -5098.275515 Table S14. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC10Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.888873 -0.138847 7.955030 2 15 0 1.419847 2.723133 7.232044 3 6 0 2.658892 0.343323 7.700767 4 1 0 3.073282 0.587845 8.686280 5 1 0 3.233637 -0.507947 7.323108 6 6 0 2.751483 1.550191 6.771769 7 1 0 3.736768 2.026288 6.816939 8 1 0 2.569095 1.258630 5.730592 9 6 0 0.859298 -0.719459 9.680654 10 1 0 -0.100268 -1.183853 9.919795 11 1 0 1.645354 -1.462917 9.844008 12 1 0 1.020742 0.113540 10.370004 13 6 0 0.664659 -1.666318 6.995510 14 1 0 1.342935 -2.451646 7.342047 15 1 0 -0.365313 -2.018857 7.093306 16 1 0 0.852101 -1.463765 5.938009 17 6 0 1.476680 4.049096 5.995579 18 1 0 1.234090 3.641493 5.011330 19 1 0 0.741111 4.821058 6.235803 20 1 0 2.467318 4.511853 5.960733 21 6 0 2.020020 3.510617 8.761431 22 1 0 2.997632 3.975837 8.603741 23 1 0 1.323260 4.283648 9.095157 24 1 0 2.108640 2.772460 9.563677 25 26 0 -0.445258 1.548032 7.380967 26 6 0 -1.949171 0.935562 8.701022 27 6 0 -2.540296 1.311566 7.464098 28 1 0 -2.020439 -0.042331 9.161461 29 6 0 -1.260125 2.070326 9.236505 30 6 0 -2.220020 2.679339 7.221304 31 1 0 -3.100713 0.664091 6.803136 32 6 0 -1.438084 3.145038 8.315249 33 1 0 -0.730842 2.116206 10.180014 34 1 0 -2.498123 3.252468 6.346659 35 1 0 -1.044947 4.149167 8.425125 36 6 0 -0.279851 1.146116 5.668281 37 6 0 -0.177732 0.884622 4.416516 38 6 0 -0.124032 0.618660 3.142856 39 6 0 -0.069369 0.359924 1.897031 40 6 0 -0.025158 0.098688 0.629691 41 6 0 0.019105 -0.158480 -0.617553 42 6 0 0.169609 -0.940556 -4.405259 43 6 0 0.265652 -1.215807 -5.654532 44 26 0 0.440551 -1.567275 -7.377273 45 15 0 -1.465633 -2.716797 -7.385185 46 15 0 -0.834101 0.184077 -7.811869 47 6 0 1.886416 -0.922969 -8.756723 48 6 0 2.516479 -1.210472 -7.513593 49 6 0 2.282256 -2.584000 -7.212282 50 6 0 1.502884 -3.137129 -8.264601 51 6 0 1.250827 -2.109838 -9.229053 52 6 0 -2.903302 -1.551534 -7.459032 53 6 0 -1.784140 -3.858884 -8.767218 54 6 0 -1.756837 -3.746366 -5.915720 55 6 0 -2.468973 -0.146944 -7.051189 56 6 0 -0.299480 1.790316 -7.160300 57 6 0 -1.209110 0.513631 -9.564007 58 1 0 1.890847 0.038721 -9.256764 59 1 0 3.053367 -0.505347 -6.892792 60 1 0 2.607199 -3.102306 -6.320097 61 1 0 1.168203 -4.165485 -8.326796 62 1 0 0.708342 -2.219134 -10.159751 63 1 0 -3.268841 -1.552663 -8.493004 64 1 0 -3.724380 -1.921963 -6.837454 65 1 0 -1.089224 -4.701642 -8.745098 66 1 0 -2.801329 -4.257025 -8.703283 67 1 0 -1.672287 -3.344547 -9.725380 68 1 0 -2.702876 -4.289752 -5.997281 69 1 0 -0.943099 -4.466783 -5.799468 70 1 0 -1.775986 -3.113607 -5.024814 71 1 0 -3.205672 0.609508 -7.342160 72 1 0 -2.331410 -0.078502 -5.965490 73 1 0 -0.153470 1.716141 -6.080061 74 1 0 0.650666 2.084390 -7.613530 75 1 0 -1.040517 2.566637 -7.372142 76 1 0 -1.927425 1.333006 -9.662516 77 1 0 -0.301023 0.787796 -10.106808 78 1 0 -1.626715 -0.377669 -10.041029 79 6 0 0.062964 -0.419438 -1.884958 80 6 0 0.116446 -0.678193 -3.130834 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5136.252947 Sum of electronic and thermal Energies= -5136.205487 Sum of electronic and thermal Enthalpies= -5136.204543 Sum of electronic and thermal Free Energies= -5136.337827 Table S15. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC11Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 8.410036 1.481275 0.936965 2 15 0 8.276381 -1.533646 0.844349 3 6 0 8.321227 0.589587 2.558660 4 1 0 9.351436 0.458537 2.911258 5 1 0 7.812554 1.206971 3.305727 6 6 0 7.645014 -0.768240 2.387845 7 1 0 7.811647 -1.417569 3.254108 8 1 0 6.561034 -0.654099 2.263972 9 6 0 9.982257 2.393107 1.050843 10 1 0 10.088422 3.092008 0.217883 11 1 0 10.022551 2.966757 1.981751 12 1 0 10.829216 1.702112 1.031338 13 6 0 7.156815 2.793472 1.043835 14 1 0 7.360887 3.466233 1.881985 15 1 0 7.147029 3.373653 0.117555 16 1 0 6.167323 2.346493 1.169371 17 6 0 7.310709 -3.051640 0.613455 18 1 0 6.262158 -2.795081 0.444306 19 1 0 7.672953 -3.597496 -0.261611 20 1 0 7.386632 -3.705382 1.487246 21 6 0 9.942839 -2.123849 1.285299 22 1 0 9.904112 -2.802871 2.142394 23 1 0 10.395863 -2.657586 0.446137 24 1 0 10.593761 -1.280820 1.534668 25 26 0 8.144389 0.019311 -0.719779 26 6 0 9.271731 1.184753 -2.053933 27 6 0 8.112270 0.700834 -2.713011 28 1 0 9.528044 2.227936 -1.914847 29 6 0 10.042247 0.061713 -1.610784 30 6 0 8.154504 -0.729071 -2.687075 31 1 0 7.319712 1.305050 -3.133862 32 6 0 9.347983 -1.115926 -2.019608 33 1 0 10.994267 0.097363 -1.096247 34 1 0 7.403719 -1.396066 -3.089728 35 1 0 9.668148 -2.136503 -1.844315 36 6 0 6.408610 0.037170 -0.498410 37 6 0 5.128920 0.026446 -0.359652 38 6 0 3.838051 0.025622 -0.264284 39 6 0 -5.128928 0.026561 0.359760 40 6 0 -6.408624 0.037387 0.498450 41 26 0 -8.144413 0.019702 0.719749 42 15 0 -8.409912 1.480764 -0.937808 43 15 0 -8.276421 -1.534113 -0.843526 44 6 0 -9.348148 -1.114745 2.020147 45 6 0 -8.154689 -0.727577 2.687468 46 6 0 -8.112386 0.702340 2.712605 47 6 0 -9.271780 1.185950 2.053180 48 6 0 -10.042326 0.062699 1.610620 49 6 0 -8.320991 0.588195 -2.559013 50 6 0 -9.982115 2.392553 -1.052305 51 6 0 -7.156677 2.792897 -1.045281 52 6 0 -7.644907 -0.769595 -2.387404 53 6 0 -7.310838 -3.052030 -0.611758 54 6 0 -9.942890 -2.124452 -1.284251 55 1 0 -9.668348 -2.135404 1.845396 56 1 0 -7.403968 -1.394383 3.090551 57 1 0 -7.319821 1.306753 3.133158 58 1 0 -9.528035 2.229068 1.913501 59 1 0 -10.994307 0.098108 1.095992 60 1 0 -9.351172 0.457040 -2.911655 61 1 0 -7.812188 1.205138 -3.306355 62 1 0 -10.088329 3.091922 -0.219744 63 1 0 -10.022330 2.965684 -1.983536 64 1 0 -10.829088 1.701585 -1.032476 65 1 0 -7.360685 3.465216 -1.883800 66 1 0 -7.146959 3.373568 -0.119307 67 1 0 -6.167177 2.345849 -1.170507 68 1 0 -7.811536 -1.419387 -3.253322 69 1 0 -6.560925 -0.655477 -2.263522 70 1 0 -6.262307 -2.795419 -0.442561 71 1 0 -7.673240 -3.597467 0.263503 72 1 0 -7.386638 -3.706178 -1.485255 73 1 0 -9.904145 -2.804032 -2.140902 74 1 0 -10.396049 -2.657599 -0.444787 75 1 0 -10.593705 -1.281521 -1.534231 76 6 0 -2.562262 0.023242 0.166865 77 6 0 -3.838056 0.025707 0.264423 78 6 0 0.000000 0.021925 0.000126 79 6 0 -1.279580 0.022458 0.083078 80 6 0 2.562257 0.023190 -0.166696 81 6 0 1.279576 0.022443 -0.082883 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5174.343411 Sum of electronic and thermal Energies= -5174.294982 Sum of electronic and thermal Enthalpies= -5174.294038 Sum of electronic and thermal Free Energies= -5174.431555 Table S16. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC12Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 9.071688 -1.486811 -0.914845 2 15 0 8.920650 1.508142 -0.879064 3 6 0 8.942041 -0.638475 -2.556577 4 1 0 9.962523 -0.515773 -2.938962 5 1 0 8.415052 -1.276201 -3.273056 6 6 0 8.267222 0.721271 -2.400953 7 1 0 8.423165 1.357544 -3.278735 8 1 0 7.185811 0.608675 -2.258614 9 6 0 10.657014 -2.375707 -1.031154 10 1 0 10.791324 -3.046610 -0.179406 11 1 0 10.689520 -2.977089 -1.944726 12 1 0 11.492369 -1.670658 -1.049519 13 6 0 7.839194 -2.821979 -0.965252 14 1 0 8.042467 -3.514865 -1.787109 15 1 0 7.852636 -3.375790 -0.022981 16 1 0 6.841579 -2.393101 -1.088983 17 6 0 7.964608 3.034161 -0.659502 18 1 0 6.914935 2.785628 -0.485992 19 1 0 8.331782 3.587393 0.208817 20 1 0 8.042588 3.677992 -1.540485 21 6 0 10.583770 2.085889 -1.348536 22 1 0 10.537016 2.751669 -2.215585 23 1 0 11.048216 2.631125 -0.523085 24 1 0 11.229337 1.237229 -1.592622 25 26 0 8.806258 -0.006189 0.723312 26 6 0 9.943895 -1.137952 2.066525 27 6 0 8.788982 -0.646057 2.732907 28 1 0 10.203512 -2.182638 1.944653 29 6 0 10.707009 -0.020263 1.599089 30 6 0 8.824606 0.778640 2.681455 31 1 0 8.000353 -1.245614 3.167705 32 6 0 10.007992 1.160431 1.989633 33 1 0 11.654505 -0.060545 1.076396 34 1 0 8.070878 1.448681 3.073712 35 1 0 10.320609 2.179515 1.792798 36 6 0 7.053670 -0.033515 0.507497 37 6 0 5.778161 -0.027558 0.371812 38 6 0 4.479585 -0.027897 0.282420 39 6 0 -5.778318 -0.023342 -0.372649 40 6 0 -7.053852 -0.027942 -0.508132 41 26 0 -8.806492 0.001448 -0.723216 42 15 0 -9.071184 -1.496554 0.899114 43 15 0 -8.920690 1.498712 0.895140 44 6 0 -10.008329 1.181541 -1.976911 45 6 0 -8.825184 0.806840 -2.672998 46 6 0 -8.789809 -0.617237 -2.739384 47 6 0 -9.944691 -1.115899 -2.077984 48 6 0 -10.707489 -0.003069 -1.598659 49 6 0 -8.941651 -0.665672 2.549759 50 6 0 -10.656018 -2.387485 1.006093 51 6 0 -7.838040 -2.831608 0.935350 52 6 0 -8.266991 0.695729 2.408457 53 6 0 -7.964678 3.026973 0.691655 54 6 0 -10.583675 2.071551 1.371107 55 1 0 -10.320768 2.198549 -1.769389 56 1 0 -8.071421 1.480822 -3.058376 57 1 0 -8.001428 -1.212315 -3.180734 58 1 0 -10.204508 -2.161755 -1.967132 59 1 0 -11.654905 -0.048674 -1.076270 60 1 0 -9.962125 -0.547179 2.933494 61 1 0 -8.414492 -1.310843 3.259419 62 1 0 -10.789879 -3.049494 0.147339 63 1 0 -10.688149 -2.998416 1.913318 64 1 0 -11.491786 -1.683166 1.031817 65 1 0 -8.040817 -3.533074 1.750022 66 1 0 -7.851420 -3.375644 -0.012601 67 1 0 -6.840605 -2.403549 1.063290 68 1 0 -8.422795 1.322606 3.292994 69 1 0 -7.185591 0.584713 2.264761 70 1 0 -6.915026 2.780308 0.515374 71 1 0 -8.331988 3.589446 -0.170655 72 1 0 -8.042539 3.661377 1.579466 73 1 0 -10.536624 2.727947 2.245268 74 1 0 -11.048217 2.625724 0.551685 75 1 0 -11.229325 1.220430 1.606221 76 6 0 -3.209087 -0.024682 -0.192992 77 6 0 -4.479729 -0.024651 -0.283436 78 6 0 0.645206 -0.025780 0.036599 79 6 0 -0.645339 -0.025327 -0.037783 80 6 0 -1.917747 -0.024949 -0.114421 81 6 0 3.208952 -0.026923 0.191853 82 6 0 1.917614 -0.026302 0.113247 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5212.408156 Sum of electronic and thermal Energies= -5212.358643 Sum of electronic and thermal Enthalpies= -5212.357699 Sum of electronic and thermal Free Energies= -5212.496419 Table S17. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC13Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 9.676598 1.481882 0.939169 2 15 0 9.544247 -1.531813 0.850326 3 6 0 9.566523 0.594037 2.561878 4 1 0 10.592074 0.464309 2.928378 5 1 0 9.047543 1.212764 3.300726 6 6 0 8.893436 -0.764580 2.384938 7 1 0 9.049666 -1.412483 3.254224 8 1 0 7.811083 -0.651232 2.247212 9 6 0 11.247394 2.394057 1.072676 10 1 0 11.365046 3.090520 0.239174 11 1 0 11.275298 2.970308 2.002452 12 1 0 12.094324 1.702730 1.066345 13 6 0 8.422955 2.795223 1.027650 14 1 0 8.615982 3.469019 1.867615 15 1 0 8.426068 3.374069 0.100467 16 1 0 7.431594 2.348927 1.140090 17 6 0 8.580941 -3.050021 0.610042 18 1 0 7.534798 -2.793052 0.427123 19 1 0 8.953909 -3.597396 -0.259576 20 1 0 8.645311 -3.702394 1.485804 21 6 0 11.204334 -2.123116 1.314443 22 1 0 11.153955 -2.801000 2.171861 23 1 0 11.667885 -2.658194 0.481871 24 1 0 11.852582 -1.280165 1.571049 25 26 0 9.433669 0.017743 -0.717333 26 6 0 10.572553 1.181598 -2.042029 27 6 0 9.420409 0.694988 -2.711992 28 1 0 10.826108 2.225395 -1.902280 29 6 0 11.339973 0.060336 -1.588847 30 6 0 9.463929 -0.734698 -2.682698 31 1 0 8.631054 1.297346 -3.141443 32 6 0 10.650972 -1.118850 -2.002178 33 1 0 12.286621 0.098123 -1.064606 34 1 0 8.717607 -1.403253 -3.091036 35 1 0 10.970182 -2.138742 -1.821108 36 6 0 7.692966 0.035417 -0.513647 37 6 0 6.413321 0.024273 -0.385672 38 6 0 5.120392 0.023073 -0.300039 39 6 0 -6.413328 0.024143 0.385774 40 6 0 -7.692980 0.035293 0.513677 41 26 0 -9.433692 0.017669 0.717287 42 15 0 -9.676504 1.482016 -0.939026 43 15 0 -9.544305 -1.531685 -0.850565 44 6 0 -10.651098 -1.119057 2.001921 45 6 0 -9.464035 -0.735108 2.682519 46 6 0 -9.420412 0.694570 2.712066 47 6 0 -10.572511 1.181378 2.042167 48 6 0 -11.340008 0.060251 1.588785 49 6 0 -9.566303 0.594392 -2.561853 50 6 0 -11.247317 2.394163 -1.072533 51 6 0 -8.422880 2.795394 -1.027227 52 6 0 -8.893325 -0.764296 -2.385030 53 6 0 -8.581126 -3.049996 -0.610433 54 6 0 -11.204408 -2.122803 -1.314862 55 1 0 -10.970382 -2.138896 1.820678 56 1 0 -8.717774 -1.403795 3.090755 57 1 0 -8.631013 1.296792 3.141626 58 1 0 -10.825991 2.225218 1.902597 59 1 0 -12.286643 0.098217 1.064535 60 1 0 -10.591821 0.464784 -2.928486 61 1 0 -9.047196 1.213185 -3.300556 62 1 0 -11.365187 3.090338 -0.238822 63 1 0 -11.275075 2.970720 -2.002124 64 1 0 -12.094207 1.702781 -1.066602 65 1 0 -8.615826 3.469283 -1.867136 66 1 0 -8.426103 3.374135 -0.099979 67 1 0 -7.431500 2.349126 -1.139611 68 1 0 -9.049520 -1.412078 -3.254414 69 1 0 -7.810977 -0.651038 -2.247191 70 1 0 -7.534957 -2.793134 -0.427510 71 1 0 -8.954123 -3.597427 0.259137 72 1 0 -8.645566 -3.702279 -1.486258 73 1 0 -11.154045 -2.800421 -2.172490 74 1 0 -11.667958 -2.658138 -0.482454 75 1 0 -11.852646 -1.279763 -1.571197 76 6 0 -3.845221 0.020241 0.212170 77 6 0 -5.120395 0.022945 0.300199 78 6 0 0.000003 0.018166 0.000159 79 6 0 -1.281648 0.018320 0.067712 80 6 0 -2.560516 0.019111 0.139144 81 6 0 3.845220 0.020346 -0.211961 82 6 0 2.560518 0.019178 -0.138887 83 6 0 1.281654 0.018311 -0.067398 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5250.496657 Sum of electronic and thermal Energies= -5250.446137 Sum of electronic and thermal Enthalpies= -5250.445192 Sum of electronic and thermal Free Energies= -5250.587819 Table S18. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC14Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.333570 1.486043 -0.922827 2 15 0 -10.191472 -1.510260 -0.877621 3 6 0 -10.191972 0.632457 -2.561043 4 1 0 -11.209583 0.511035 -2.951530 5 1 0 -9.657336 1.266509 -3.275166 6 6 0 -9.522088 -0.728614 -2.395539 7 1 0 -9.671048 -1.366670 -3.273267 8 1 0 -8.441793 -0.618167 -2.243219 9 6 0 -11.913519 2.382247 -1.058487 10 1 0 -12.052790 3.057040 -0.210585 11 1 0 -11.934534 2.980219 -1.974648 12 1 0 -12.751910 1.680917 -1.081868 13 6 0 -9.095015 2.815985 -0.966849 14 1 0 -9.286912 3.506183 -1.793713 15 1 0 -9.115514 3.373849 -0.027085 16 1 0 -8.097957 2.382488 -1.078425 17 6 0 -9.238495 -3.036465 -0.645339 18 1 0 -8.190850 -2.787753 -0.460117 19 1 0 -9.615665 -3.588114 0.219724 20 1 0 -9.306398 -3.681749 -1.526112 21 6 0 -11.849806 -2.089124 -1.363369 22 1 0 -11.794328 -2.757963 -2.227566 23 1 0 -12.323384 -2.631074 -0.540915 24 1 0 -12.492147 -1.240811 -1.617096 25 26 0 -10.092524 0.008418 0.720289 26 6 0 -11.238985 1.147306 2.050319 27 6 0 -10.091106 0.654328 2.727495 28 1 0 -11.494571 2.192341 1.922996 29 6 0 -12.000932 0.030353 1.578945 30 6 0 -10.130037 -0.770816 2.679546 31 1 0 -9.304634 1.252955 3.167440 32 6 0 -11.308590 -1.151201 1.979059 33 1 0 -12.943774 0.071802 1.047981 34 1 0 -9.381558 -1.441751 3.080215 35 1 0 -11.622070 -2.169986 1.781962 36 6 0 -8.337648 0.030980 0.520781 37 6 0 -7.061633 0.022308 0.393971 38 6 0 -5.762551 0.020837 0.312764 39 6 0 7.062096 0.017034 -0.396752 40 6 0 8.338226 0.023698 -0.522543 41 26 0 10.093320 -0.002060 -0.719624 42 15 0 10.332705 1.499374 0.901983 43 15 0 10.190078 -1.497377 0.900333 44 6 0 11.311150 -1.180116 -1.959592 45 6 0 10.133519 -0.810171 -2.667167 46 6 0 10.094567 0.614101 -2.736082 47 6 0 11.241543 1.117074 -2.064733 48 6 0 12.002916 0.007214 -1.575996 49 6 0 10.190124 0.669712 2.552329 50 6 0 11.912061 2.398341 1.025544 51 6 0 9.093471 2.829229 0.925976 52 6 0 9.519742 -0.693314 2.406096 53 6 0 9.236532 -3.026327 0.689460 54 6 0 11.847536 -2.070111 1.396285 55 1 0 11.624465 -2.195859 -1.747175 56 1 0 9.385605 -1.486957 -3.058956 57 1 0 9.308692 1.206124 -3.185916 58 1 0 11.496985 2.163883 -1.952670 59 1 0 12.945125 0.056487 -1.044585 60 1 0 11.207483 0.553580 2.945074 61 1 0 9.655324 1.314211 3.256916 62 1 0 12.051353 3.060720 0.167909 63 1 0 11.932146 3.009654 1.932874 64 1 0 12.750865 1.697958 1.059656 65 1 0 9.284619 3.531429 1.742851 66 1 0 9.114174 3.373436 -0.021756 67 1 0 8.096566 2.396903 1.043314 68 1 0 9.667584 -1.318565 3.293176 69 1 0 8.439624 -0.584574 2.251250 70 1 0 8.189093 -2.779864 0.500115 71 1 0 9.613937 -3.590517 -0.167381 72 1 0 9.303693 -3.658923 1.579449 73 1 0 11.790526 -2.726026 2.270241 74 1 0 12.321597 -2.624601 0.582517 75 1 0 12.490292 -1.218676 1.638208 76 6 0 4.491784 0.015579 -0.234186 77 6 0 5.762961 0.016800 -0.316446 78 6 0 0.637009 0.014601 -0.034122 79 6 0 1.927167 0.014555 -0.097491 80 6 0 3.200455 0.014913 -0.164454 81 6 0 -4.491425 0.018452 0.229784 82 6 0 -3.200124 0.016902 0.159519 83 6 0 -1.926860 0.015720 0.092149 84 6 0 -0.636711 0.015010 0.028599 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5288.562687 Sum of electronic and thermal Energies= -5288.511023 Sum of electronic and thermal Enthalpies= -5288.510079 Sum of electronic and thermal Free Energies= -5288.654815 Table S19. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC15Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.944498 1.484749 -0.939595 2 15 0 -10.816473 -1.528029 -0.857893 3 6 0 -10.817108 0.602319 -2.564239 4 1 0 -11.838625 0.475770 -2.942993 5 1 0 -10.288372 1.222490 -3.294937 6 6 0 -10.148736 -0.758209 -2.384025 7 1 0 -10.297256 -1.403558 -3.256578 8 1 0 -9.067704 -0.647342 -2.234640 9 6 0 -12.513380 2.398328 -1.088544 10 1 0 -12.641010 3.090911 -0.253240 11 1 0 -12.530140 2.978827 -2.015962 12 1 0 -13.360382 1.707047 -1.095323 13 6 0 -9.689922 2.798411 -1.010985 14 1 0 -9.872451 3.473520 -1.852273 15 1 0 -9.704461 3.375803 -0.082979 16 1 0 -8.697309 2.352085 -1.111574 17 6 0 -9.856452 -3.047561 -0.611813 18 1 0 -8.812393 -2.791162 -0.416534 19 1 0 -10.239064 -3.597274 0.252145 20 1 0 -9.911159 -3.697430 -1.490113 21 6 0 -12.471566 -2.118217 -1.341776 22 1 0 -12.412176 -2.794785 -2.199679 23 1 0 -12.944529 -2.654256 -0.515101 24 1 0 -13.116527 -1.274453 -1.604031 25 26 0 -10.721785 0.016485 0.714392 26 6 0 -11.868373 1.178745 2.032914 27 6 0 -10.722824 0.687524 2.710875 28 1 0 -12.118285 2.223571 1.894081 29 6 0 -12.634676 0.060570 1.570076 30 6 0 -10.769200 -0.741886 2.676867 31 1 0 -9.935381 1.286745 3.148154 32 6 0 -11.951454 -1.121339 1.985333 33 1 0 -13.576872 0.102080 1.038119 34 1 0 -10.027403 -1.413258 3.088824 35 1 0 -12.271208 -2.139995 1.798230 36 6 0 -8.976982 0.032339 0.524781 37 6 0 -7.697536 0.019869 0.404858 38 6 0 -6.403021 0.017466 0.326372 39 6 0 7.697563 0.019273 -0.405107 40 6 0 8.977021 0.031411 -0.524953 41 26 0 10.721841 0.015015 -0.714350 42 15 0 10.944455 1.486718 0.936579 43 15 0 10.816314 -1.526227 0.861149 44 6 0 11.951654 -1.125644 -1.982607 45 6 0 10.769513 -0.747670 -2.675143 46 6 0 10.723202 0.681661 -2.712298 47 6 0 11.868665 1.174334 -2.035235 48 6 0 12.634860 0.057145 -1.569843 49 6 0 10.816663 0.607682 2.563046 50 6 0 12.513450 2.400366 1.083908 51 6 0 9.690056 2.800707 1.005035 52 6 0 10.148314 -0.753208 2.385554 53 6 0 9.856313 -3.046260 0.618106 54 6 0 12.471315 -2.115399 1.346580 55 1 0 12.271350 -2.143898 -1.793226 56 1 0 10.027763 -1.419917 -3.085756 57 1 0 9.935845 1.279950 -3.151007 58 1 0 12.118613 2.219454 -1.898705 59 1 0 13.576970 0.099789 -1.037822 60 1 0 11.838089 0.481920 2.942307 61 1 0 10.287767 1.229396 3.292315 62 1 0 12.641367 3.091155 0.247164 63 1 0 12.530113 2.982825 2.010098 64 1 0 13.360340 1.708965 1.092326 65 1 0 9.872524 3.477502 1.844980 66 1 0 9.704852 3.376208 0.075859 67 1 0 8.697363 2.354725 1.106350 68 1 0 10.296671 -1.396731 3.259482 69 1 0 9.067311 -0.642651 2.235739 70 1 0 8.812289 -2.790248 0.422129 71 1 0 10.239045 -3.597808 -0.244630 72 1 0 9.910872 -3.694273 1.497785 73 1 0 12.411738 -2.790143 2.205905 74 1 0 12.944442 -2.653200 0.521144 75 1 0 13.116232 -1.271092 1.607182 76 6 0 5.128436 0.013426 -0.245518 77 6 0 6.403042 0.017042 -0.326725 78 6 0 2.564149 0.010002 -0.115842 79 6 0 3.842130 0.011480 -0.179701 80 6 0 -5.128422 0.013686 0.245076 81 6 0 -3.842117 0.011647 0.179206 82 6 0 -2.564138 0.010048 0.115298 83 6 0 -1.280720 0.009289 0.057071 84 6 0 0.000005 0.008973 -0.000301 85 6 0 1.280732 0.009243 -0.057616 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5326.649533 Sum of electronic and thermal Energies= -5326.596925 Sum of electronic and thermal Enthalpies= -5326.595981 Sum of electronic and thermal Free Energies= -5326.743937 Table S20. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC16Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.835537 -11.605653 -1.495645 2 15 0 0.817008 -11.468272 1.501646 3 6 0 2.481279 -11.461450 -0.656618 4 1 0 2.875176 -12.478400 -0.540470 5 1 0 3.188495 -10.923976 -1.296031 6 6 0 2.326499 -10.794405 0.707158 7 1 0 3.210417 -10.942233 1.336916 8 1 0 2.170649 -9.714285 0.599871 9 6 0 0.968611 -13.183091 -2.397106 10 1 0 0.115237 -13.323075 -3.064854 11 1 0 1.879666 -13.200213 -3.002979 12 1 0 1.000087 -14.023028 -1.697919 13 6 0 0.865695 -10.364417 -2.823651 14 1 0 1.688034 -10.552003 -3.520440 15 1 0 -0.078203 -10.386966 -3.374437 16 1 0 0.976865 -9.367791 -2.389043 17 6 0 0.596787 -10.516141 3.030305 18 1 0 0.404576 -9.469346 2.783246 19 1 0 -0.261151 -10.896810 3.590651 20 1 0 1.484314 -10.580155 3.666695 21 6 0 1.313663 -13.125016 2.076538 22 1 0 2.183138 -13.066817 2.738304 23 1 0 0.497211 -13.601602 2.624938 24 1 0 1.562511 -13.766208 1.225887 25 26 0 -0.793415 -11.373883 -0.002652 26 6 0 -2.132288 -12.520256 -1.131464 27 6 0 -2.805706 -11.373680 -0.630865 28 1 0 -2.014000 -12.774134 -2.177982 29 6 0 -1.649841 -13.283290 -0.019882 30 6 0 -2.744855 -11.414585 0.794059 31 1 0 -3.251788 -10.586775 -1.224348 32 6 0 -2.040195 -12.593109 1.166275 33 1 0 -1.118345 -14.225549 -0.067504 34 1 0 -3.140250 -10.667478 1.469624 35 1 0 -1.833334 -12.907756 2.182773 36 6 0 -0.596787 -9.618075 -0.024593 37 6 0 -0.469208 -8.342580 -0.015507 38 6 0 -0.386157 -7.043363 -0.013617 39 6 0 0.469208 8.342580 -0.015507 40 6 0 0.596787 9.618075 -0.024593 41 26 0 0.793415 11.373883 -0.002652 42 15 0 -0.835537 11.605653 -1.495645 43 15 0 -0.817008 11.468272 1.501646 44 6 0 2.040195 12.593109 1.166275 45 6 0 2.744855 11.414585 0.794059 46 6 0 2.805706 11.373680 -0.630865 47 6 0 2.132288 12.520256 -1.131464 48 6 0 1.649841 13.283290 -0.019882 49 6 0 -2.481279 11.461450 -0.656618 50 6 0 -0.968611 13.183091 -2.397106 51 6 0 -0.865695 10.364417 -2.823651 52 6 0 -2.326499 10.794405 0.707158 53 6 0 -0.596787 10.516141 3.030305 54 6 0 -1.313663 13.125016 2.076538 55 1 0 1.833334 12.907756 2.182773 56 1 0 3.140250 10.667478 1.469624 57 1 0 3.251788 10.586775 -1.224348 58 1 0 2.014000 12.774134 -2.177982 59 1 0 1.118345 14.225549 -0.067504 60 1 0 -2.875176 12.478400 -0.540470 61 1 0 -3.188495 10.923976 -1.296031 62 1 0 -0.115237 13.323075 -3.064854 63 1 0 -1.879666 13.200213 -3.002979 64 1 0 -1.000087 14.023028 -1.697919 65 1 0 -1.688034 10.552003 -3.520440 66 1 0 0.078203 10.386966 -3.374437 67 1 0 -0.976865 9.367791 -2.389043 68 1 0 -3.210417 10.942233 1.336916 69 1 0 -2.170649 9.714285 0.599871 70 1 0 -0.404576 9.469346 2.783246 71 1 0 0.261151 10.896810 3.590651 72 1 0 -1.484314 10.580155 3.666695 73 1 0 -2.183138 13.066817 2.738304 74 1 0 -0.497211 13.601602 2.624938 75 1 0 -1.562511 13.766208 1.225887 76 6 0 0.300716 5.772659 -0.010954 77 6 0 0.386157 7.043363 -0.013617 78 6 0 0.094007 1.918762 -0.007052 79 6 0 0.158848 3.208293 -0.007880 80 6 0 0.228230 4.481522 -0.009180 81 6 0 -0.300716 -5.772659 -0.010954 82 6 0 -0.228230 -4.481522 -0.009180 83 6 0 -0.158848 -3.208293 -0.007880 84 6 0 -0.094007 -1.918762 -0.007052 85 6 0 0.031186 0.644600 -0.006626 86 6 0 -0.031186 -0.644600 -0.006626 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5364.716460 Sum of electronic and thermal Energies= -5364.662727 Sum of electronic and thermal Enthalpies= -5364.661783 Sum of electronic and thermal Free Energies= -5364.811091 Table S21. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC17Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -12.200332 -1.587339 0.782155 2 15 0 -12.098553 1.416585 1.019147 3 6 0 -12.058406 -0.882164 2.490425 4 1 0 -13.075652 -0.807996 2.893830 5 1 0 -11.513429 -1.570905 3.143690 6 6 0 -11.405637 0.497183 2.448173 7 1 0 -11.550128 1.044999 3.385693 8 1 0 -10.325503 0.414513 2.276033 9 6 0 -13.761135 -2.524409 0.852517 10 1 0 -13.895874 -3.123719 -0.051041 11 1 0 -13.761618 -3.201638 1.712033 12 1 0 -14.612281 -1.844362 0.944583 13 6 0 -10.936855 -2.892011 0.699379 14 1 0 -11.103854 -3.653254 1.467169 15 1 0 -10.960341 -3.368602 -0.284063 16 1 0 -9.945809 -2.451080 0.833505 17 6 0 -11.155148 2.963484 0.925549 18 1 0 -10.111345 2.739705 0.692414 19 1 0 -11.552963 3.598009 0.129221 20 1 0 -11.204888 3.515766 1.868565 21 6 0 -13.752752 1.935962 1.581602 22 1 0 -13.688925 2.519823 2.504838 23 1 0 -14.241203 2.550169 0.820913 24 1 0 -14.386303 1.062485 1.761548 25 26 0 -12.009516 0.049075 -0.708140 26 6 0 -13.158737 -0.975708 -2.133153 27 6 0 -12.023021 -0.405430 -2.764434 28 1 0 -13.399358 -2.031505 -2.104123 29 6 0 -13.929323 0.080294 -1.547834 30 6 0 -12.079646 1.011709 -2.578123 31 1 0 -11.234828 -0.948192 -3.268944 32 6 0 -13.258308 1.305394 -1.840258 33 1 0 -14.866442 -0.025427 -1.015759 34 1 0 -11.346257 1.729143 -2.921835 35 1 0 -13.583859 2.295634 -1.542870 36 6 0 -10.260740 0.027893 -0.535166 37 6 0 -8.981524 0.036876 -0.422174 38 6 0 -7.685659 0.039380 -0.349508 39 6 0 8.981523 0.036958 0.422350 40 6 0 10.260747 0.027878 0.535246 41 26 0 12.009530 0.049056 0.708157 42 15 0 12.200332 -1.587293 -0.782205 43 15 0 12.098520 1.416628 -1.019085 44 6 0 13.258410 1.305320 1.840258 45 6 0 12.079742 1.011708 2.578138 46 6 0 12.023044 -0.405427 2.764457 47 6 0 13.158715 -0.975777 2.133162 48 6 0 13.929355 0.080186 1.547834 49 6 0 12.058301 -0.882058 -2.490445 50 6 0 13.761145 -2.524326 -0.852675 51 6 0 10.936879 -2.891989 -0.699408 52 6 0 11.405530 0.497283 -2.448114 53 6 0 11.155149 2.963546 -0.925409 54 6 0 13.752708 1.935977 -1.581601 55 1 0 13.584006 2.295543 1.542859 56 1 0 11.346403 1.729186 2.921861 57 1 0 11.234826 -0.948143 3.268978 58 1 0 13.399283 -2.031588 2.104146 59 1 0 14.866457 -0.025590 1.015739 60 1 0 13.075524 -0.807875 -2.893905 61 1 0 11.513292 -1.570781 -3.143698 62 1 0 13.895962 -3.123622 0.050882 63 1 0 13.761562 -3.201566 -1.712182 64 1 0 14.612278 -1.844277 -0.944824 65 1 0 11.103850 -3.653209 -1.467229 66 1 0 10.960423 -3.368607 0.284021 67 1 0 9.945820 -2.451073 -0.833469 68 1 0 11.549974 1.045126 -3.385626 69 1 0 10.325406 0.414602 -2.275927 70 1 0 10.111350 2.739776 -0.692243 71 1 0 11.552999 3.598048 -0.129078 72 1 0 11.204870 3.515848 -1.868413 73 1 0 13.688857 2.519831 -2.504839 74 1 0 14.241206 2.550180 -0.820938 75 1 0 14.386231 1.062482 -1.761559 76 6 0 6.411562 0.042519 0.273808 77 6 0 7.685648 0.039599 0.349882 78 6 0 3.846826 0.046410 0.153484 79 6 0 5.124052 0.044717 0.212647 80 6 0 -6.411570 0.042597 -0.273484 81 6 0 -5.124058 0.045196 -0.212379 82 6 0 -3.846823 0.047003 -0.153398 83 6 0 -2.562018 0.048220 -0.100936 84 6 0 2.562035 0.047752 0.100669 85 6 0 -1.282309 0.048514 -0.049863 86 6 0 0.000022 0.048446 -0.000477 87 6 0 1.282344 0.048297 0.049166 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5402.802148 Sum of electronic and thermal Energies= -5402.748385 Sum of electronic and thermal Enthalpies= -5402.747441 Sum of electronic and thermal Free Energies= -5402.896321 Table S22. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC18Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.842916 12.869902 -1.501857 2 15 0 -0.826565 12.746853 1.496111 3 6 0 -2.488615 12.714578 -0.664313 4 1 0 -2.892146 13.728450 -0.554162 5 1 0 -3.190001 12.167058 -1.301659 6 6 0 -2.329731 12.056458 0.703430 7 1 0 -3.215721 12.200161 1.331263 8 1 0 -2.164593 10.977138 0.602142 9 6 0 -0.989974 14.442266 -2.410429 10 1 0 -0.136543 14.587729 -3.076976 11 1 0 -1.899961 14.448303 -3.018139 12 1 0 -1.030632 15.284633 -1.714612 13 6 0 -0.861402 11.623343 -2.825275 14 1 0 -1.685806 11.799858 -3.522544 15 1 0 0.082122 11.653293 -3.376393 16 1 0 -0.962126 10.627321 -2.386753 17 6 0 -0.600584 11.802612 3.028990 18 1 0 -0.398028 10.756825 2.785875 19 1 0 0.252898 12.193302 3.589277 20 1 0 -1.489740 11.860500 3.663713 21 6 0 -1.339026 14.401286 2.064430 22 1 0 -2.208178 14.338013 2.726174 23 1 0 -0.527011 14.887608 2.610911 24 1 0 -1.593256 15.036561 1.210904 25 26 0 0.784951 12.660319 -0.006109 26 6 0 2.117816 13.808737 -1.140010 27 6 0 2.797479 12.669354 -0.631909 28 1 0 1.999091 14.055593 -2.188180 29 6 0 1.628783 14.575135 -0.033482 30 6 0 2.734381 12.718140 0.792962 31 1 0 3.249232 11.881763 -1.220166 32 6 0 2.022081 13.894445 1.157227 33 1 0 1.091322 15.513686 -0.087350 34 1 0 3.133617 11.977517 1.473387 35 1 0 1.811544 14.213631 2.171573 36 6 0 0.600584 10.902335 -0.020627 37 6 0 0.480032 9.626640 -0.006961 38 6 0 0.403268 8.326704 -0.001318 39 6 0 -0.480032 -9.626640 -0.006961 40 6 0 -0.600584 -10.902335 -0.020627 41 26 0 -0.784951 -12.660319 -0.006109 42 15 0 0.842916 -12.869902 -1.501857 43 15 0 0.826565 -12.746853 1.496111 44 6 0 -2.022081 -13.894445 1.157227 45 6 0 -2.734381 -12.718140 0.792962 46 6 0 -2.797479 -12.669354 -0.631909 47 6 0 -2.117816 -13.808737 -1.140010 48 6 0 -1.628783 -14.575135 -0.033482 49 6 0 2.488615 -12.714578 -0.664313 50 6 0 0.989974 -14.442266 -2.410429 51 6 0 0.861402 -11.623343 -2.825275 52 6 0 2.329731 -12.056458 0.703430 53 6 0 0.600584 -11.802612 3.028990 54 6 0 1.339026 -14.401286 2.064430 55 1 0 -1.811544 -14.213631 2.171573 56 1 0 -3.133617 -11.977517 1.473387 57 1 0 -3.249232 -11.881763 -1.220166 58 1 0 -1.999091 -14.055593 -2.188180 59 1 0 -1.091322 -15.513686 -0.087350 60 1 0 2.892146 -13.728450 -0.554162 61 1 0 3.190001 -12.167058 -1.301659 62 1 0 0.136543 -14.587729 -3.076976 63 1 0 1.899961 -14.448303 -3.018139 64 1 0 1.030632 -15.284633 -1.714612 65 1 0 1.685806 -11.799858 -3.522544 66 1 0 -0.082122 -11.653293 -3.376393 67 1 0 0.962126 -10.627321 -2.386753 68 1 0 3.215721 -12.200161 1.331263 69 1 0 2.164593 -10.977138 0.602142 70 1 0 0.398028 -10.756825 2.785875 71 1 0 -0.252898 -12.193302 3.589277 72 1 0 1.489740 -11.860500 3.663713 73 1 0 2.208178 -14.338013 2.726174 74 1 0 0.527011 -14.887608 2.610911 75 1 0 1.593256 -15.036561 1.210904 76 6 0 -0.323643 -7.055967 0.004618 77 6 0 -0.403268 -8.326704 -0.001318 78 6 0 -0.135950 -3.201190 0.014962 79 6 0 -0.193962 -4.490945 0.012480 80 6 0 -0.257217 -5.764302 0.009019 81 6 0 0.323643 7.055967 0.004618 82 6 0 0.257217 5.764302 0.009019 83 6 0 0.193962 4.490945 0.012480 84 6 0 0.135950 3.201190 0.014962 85 6 0 -0.080532 -1.926523 0.016597 86 6 0 0.080532 1.926523 0.016597 87 6 0 0.026565 0.637571 0.017401 88 6 0 -0.026565 -0.637571 0.017401 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5440.869820 Sum of electronic and thermal Energies= -5440.814006 Sum of electronic and thermal Enthalpies= -5440.813062 Sum of electronic and thermal Free Energies= -5440.967786 Table S23. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC19Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -13.480152 -1.583861 0.783782 2 15 0 -13.360886 1.418285 1.026444 3 6 0 -13.320237 -0.883692 2.492668 4 1 0 -14.333752 -0.805229 2.904649 5 1 0 -12.773324 -1.576744 3.139760 6 6 0 -12.660877 0.492385 2.447966 7 1 0 -12.794704 1.038993 3.387796 8 1 0 -11.582704 0.404592 2.266428 9 6 0 -15.044087 -2.515061 0.866924 10 1 0 -15.188821 -3.112984 -0.036032 11 1 0 -15.040121 -3.193091 1.725825 12 1 0 -15.891688 -1.831628 0.966605 13 6 0 -12.223098 -2.893965 0.687954 14 1 0 -12.386598 -3.655941 1.455801 15 1 0 -12.256833 -3.368587 -0.296146 16 1 0 -11.229180 -2.457195 0.814246 17 6 0 -12.408318 2.959401 0.928069 18 1 0 -11.368384 2.729113 0.684161 19 1 0 -12.809520 3.598661 0.137227 20 1 0 -12.445143 3.509513 1.872967 21 6 0 -15.006308 1.947925 1.605498 22 1 0 -14.930171 2.531237 2.528165 23 1 0 -15.498367 2.565098 0.849518 24 1 0 -15.643356 1.078199 1.791344 25 26 0 -13.296517 0.054478 -0.703880 26 6 0 -14.463684 -0.960665 -2.120658 27 6 0 -13.328887 -0.397748 -2.760218 28 1 0 -14.711342 -2.014817 -2.090510 29 6 0 -15.222276 0.099983 -1.528144 30 6 0 -13.374137 1.019516 -2.572070 31 1 0 -12.548279 -0.945514 -3.271066 32 6 0 -14.544777 1.320668 -1.824473 33 1 0 -16.155790 0.000184 -0.988612 34 1 0 -12.638146 1.732038 -2.920402 35 1 0 -14.860781 2.312874 -1.523302 36 6 0 -11.544483 0.024560 -0.544173 37 6 0 -10.265462 0.028096 -0.438038 38 6 0 -8.968368 0.026251 -0.370594 39 6 0 10.265368 0.028104 0.437762 40 6 0 11.544369 0.024554 0.544129 41 26 0 13.296370 0.054432 0.704199 42 15 0 13.480330 -1.583801 -0.783550 43 15 0 13.361132 1.418339 -1.026024 44 6 0 14.544403 1.320558 1.825119 45 6 0 13.373589 1.019407 2.572439 46 6 0 13.328268 -0.397862 2.760533 47 6 0 14.463199 -0.960784 2.121210 48 6 0 15.221943 0.099870 1.528899 49 6 0 13.320753 -0.883522 -2.492426 50 6 0 15.044275 -2.515003 -0.866401 51 6 0 12.223257 -2.893912 -0.688064 52 6 0 12.661401 0.492563 -2.447757 53 6 0 12.408584 2.959473 -0.927714 54 6 0 15.006682 1.947981 -1.604716 55 1 0 14.860503 2.312765 1.524055 56 1 0 12.637531 1.731930 2.920627 57 1 0 12.547535 -0.945626 3.271190 58 1 0 14.710839 -2.014940 2.091084 59 1 0 16.155579 0.000078 0.989578 60 1 0 14.334343 -0.805053 -2.904215 61 1 0 12.773944 -1.576530 -3.139652 62 1 0 15.188811 -3.112952 0.036569 63 1 0 15.040477 -3.193017 -1.725317 64 1 0 15.891908 -1.831585 -0.965895 65 1 0 12.386917 -3.655841 -1.455922 66 1 0 12.256789 -3.368594 0.296014 67 1 0 11.229363 -2.457140 -0.814538 68 1 0 12.795434 1.039237 -3.387519 69 1 0 11.583188 0.404767 -2.266457 70 1 0 11.368600 2.729190 -0.684011 71 1 0 12.809656 3.598658 -0.136745 72 1 0 12.445598 3.509663 -1.872560 73 1 0 14.930734 2.531322 -2.527381 74 1 0 15.498599 2.565124 -0.848619 75 1 0 15.643754 1.078252 -1.790461 76 6 0 7.694717 0.025158 0.298117 77 6 0 8.968284 0.026241 0.370120 78 6 0 5.129562 0.023628 0.184959 79 6 0 6.406162 0.024458 0.240594 80 6 0 -7.694789 0.025243 -0.298807 81 6 0 -6.406224 0.024605 -0.241484 82 6 0 -5.129616 0.023811 -0.186072 83 6 0 -3.843766 0.023322 -0.136994 84 6 0 3.843719 0.023201 0.135719 85 6 0 -2.564862 0.022913 -0.089788 86 6 0 2.564825 0.022846 0.088243 87 6 0 -1.281249 0.022700 -0.045077 88 6 0 -0.000011 0.022651 -0.000998 89 6 0 1.281219 0.022711 0.043357 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5478.954496 Sum of electronic and thermal Energies= -5478.898649 Sum of electronic and thermal Enthalpies= -5478.897704 Sum of electronic and thermal Free Energies= -5479.051967 Table S24. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC20Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -14.136499 -1.504066 0.919075 2 15 0 -14.014024 1.494147 0.904345 3 6 0 -13.960893 -0.668264 2.563833 4 1 0 -14.969823 -0.558703 2.979786 5 1 0 -13.404674 -1.306141 3.257884 6 6 0 -13.305172 0.699862 2.398283 7 1 0 -13.437992 1.326698 3.286698 8 1 0 -12.227967 0.598942 2.219661 9 6 0 -15.706144 -2.414242 1.086266 10 1 0 -15.862543 -3.079616 0.233825 11 1 0 -15.699771 -3.023272 1.995389 12 1 0 -16.548325 -1.718983 1.138965 13 6 0 -12.889236 -2.827064 0.921307 14 1 0 -13.054285 -3.524458 1.748002 15 1 0 -12.931415 -3.378139 -0.021789 16 1 0 -11.892162 -2.388027 1.008554 17 6 0 -13.071079 3.026442 0.668428 18 1 0 -12.028649 2.782164 0.450454 19 1 0 -13.473117 3.588793 -0.178427 20 1 0 -13.115331 3.659604 1.559497 21 6 0 -15.660783 2.064439 1.439577 22 1 0 -15.585228 2.726009 2.307905 23 1 0 -16.157550 2.611432 0.634231 24 1 0 -16.293403 1.211444 1.702173 25 26 0 -13.949932 -0.006486 -0.708579 26 6 0 -15.111308 -1.140343 -2.030052 27 6 0 -13.980451 -0.629232 -2.721322 28 1 0 -15.354933 -2.189149 -1.910168 29 6 0 -15.874132 -0.035865 -1.530552 30 6 0 -14.030950 0.795684 -2.655334 31 1 0 -13.196853 -1.215368 -3.182660 32 6 0 -15.200008 1.156637 -1.929656 33 1 0 -16.806490 -0.092273 -0.982661 34 1 0 -13.296064 1.478053 -3.061781 35 1 0 -15.518363 2.170085 -1.713557 36 6 0 -12.189040 -0.020908 -0.544631 37 6 0 -10.912675 -0.007041 -0.436444 38 6 0 -9.611732 -0.001095 -0.371188 39 6 0 -8.340705 0.005210 -0.302078 40 6 0 -7.048248 0.010071 -0.246321 41 6 0 -5.774695 0.014008 -0.193421 42 6 0 -4.484346 0.016989 -0.146157 43 6 0 -3.209362 0.019204 -0.101656 44 6 0 -1.920152 0.020658 -0.059326 45 6 0 -0.644285 0.021360 -0.018605 46 6 0 0.644442 0.021387 0.022083 47 6 0 1.920311 0.020681 0.062745 48 6 0 3.209528 0.019153 0.104851 49 6 0 4.484522 0.016846 0.149072 50 6 0 5.774882 0.013880 0.196023 51 6 0 7.048453 0.010125 0.248515 52 6 0 8.340928 0.005486 0.303855 53 6 0 9.611980 -0.000582 0.372534 54 6 0 10.912947 -0.006303 0.437325 55 6 0 12.189362 -0.019766 0.544958 56 26 0 13.950350 -0.004641 0.707856 57 15 0 14.136129 -1.506335 -0.916055 58 15 0 14.013143 1.491880 -0.908968 59 6 0 15.875092 -0.031620 1.528620 60 6 0 13.959376 -0.674849 -2.562850 61 6 0 15.705775 -2.416778 -1.081725 62 6 0 12.889032 -2.829491 -0.914108 63 6 0 13.303502 0.693587 -2.400413 64 6 0 13.070110 3.024628 -0.676395 65 6 0 15.659434 2.061089 -1.446807 66 6 0 15.112716 -1.134885 2.031484 67 6 0 15.201099 1.161839 1.925066 68 1 0 16.807121 -0.089325 0.980303 69 1 0 14.968025 -0.566183 -2.979723 70 1 0 13.402834 -1.314625 -3.254892 71 1 0 15.862840 -3.079585 -0.227406 72 1 0 15.698849 -3.028499 -1.989035 73 1 0 16.547825 -1.721568 -1.137059 74 1 0 13.053707 -3.529018 -1.739072 75 1 0 12.931824 -3.378095 0.030400 76 1 0 11.891849 -2.390819 -1.001935 77 1 0 13.435643 1.318173 -3.290514 78 1 0 12.226427 0.592922 -2.220863 79 1 0 12.027790 2.780781 -0.457421 80 1 0 13.472417 3.589076 0.168938 81 1 0 13.113957 3.655636 -1.569011 82 1 0 15.583114 2.720203 -2.316938 83 1 0 16.156562 2.610487 -0.643325 84 1 0 16.292129 1.207548 -1.707442 85 6 0 13.982248 -0.622086 2.722159 86 1 0 15.356360 -2.183978 1.914178 87 6 0 14.032563 0.802662 2.652456 88 1 0 15.519246 2.174743 1.706134 89 1 0 13.199023 -1.207108 3.185539 90 1 0 13.297850 1.485995 3.057592 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5517.022805 Sum of electronic and thermal Energies= -5516.964923 Sum of electronic and thermal Enthalpies= -5516.963979 Sum of electronic and thermal Free Energies= -5517.124679 Table S25. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC21Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 14.756476 -1.576921 -0.794626 2 15 0 14.625903 1.424522 -1.026437 3 6 0 14.577086 -0.872685 -2.500054 4 1 0 15.586176 -0.790588 -2.922131 5 1 0 14.025206 -1.565250 -3.143458 6 6 0 13.914975 0.501726 -2.444708 7 1 0 14.038806 1.051784 -3.383911 8 1 0 12.838806 0.410686 -2.253328 9 6 0 16.322671 -2.502789 -0.896769 10 1 0 16.479968 -3.100493 0.004261 11 1 0 16.311431 -3.180421 -1.755941 12 1 0 17.166569 -1.816170 -1.005681 13 6 0 13.505525 -2.892344 -0.690367 14 1 0 13.662730 -3.650266 -1.463551 15 1 0 13.552744 -3.371259 0.291118 16 1 0 12.508588 -2.458671 -0.802711 17 6 0 13.669246 2.962267 -0.913787 18 1 0 12.632811 2.727456 -0.659464 19 1 0 14.076639 3.600454 -0.125211 20 1 0 13.694089 3.515376 -1.857346 21 6 0 16.263328 1.962515 -1.621034 22 1 0 16.175465 2.548697 -2.540861 23 1 0 16.760942 2.578919 -0.868052 24 1 0 16.901686 1.095830 -1.816452 25 26 0 14.583190 0.055378 0.699339 26 6 0 15.759101 -0.962861 2.105668 27 6 0 14.629938 -0.399175 2.754471 28 1 0 16.005039 -2.017351 2.072347 29 6 0 16.514842 0.097739 1.508940 30 6 0 14.675530 1.018219 2.567729 31 1 0 13.852106 -0.946533 3.269968 32 6 0 15.841119 1.318737 1.811867 33 1 0 17.444196 -0.002505 0.962331 34 1 0 13.942983 1.731243 2.922263 35 1 0 16.156011 2.310873 1.509258 36 6 0 12.828171 0.021325 0.552583 37 6 0 11.549330 0.022316 0.453061 38 6 0 10.251132 0.018221 0.390473 39 6 0 8.978027 0.015230 0.322726 40 6 0 7.688507 0.012806 0.268495 41 6 0 6.412495 0.010501 0.216013 42 6 0 5.125731 0.008828 0.169633 43 6 0 3.847503 0.007367 0.124955 44 6 0 2.562923 0.006430 0.083019 45 6 0 1.282536 0.005774 0.042019 46 6 0 0.000080 0.005568 0.001773 47 6 0 -1.282374 0.005608 -0.038531 48 6 0 -2.562758 0.006155 -0.079661 49 6 0 -3.847330 0.007044 -0.121825 50 6 0 -5.125548 0.008513 -0.166805 51 6 0 -6.412300 0.010186 -0.213498 52 6 0 -7.688295 0.012584 -0.266401 53 6 0 -8.977798 0.015096 -0.321035 54 6 0 -10.250877 0.018289 -0.389253 55 6 0 -11.549050 0.022604 -0.452330 56 6 0 -12.827848 0.021997 -0.552401 57 26 0 -14.582777 0.056799 -0.700002 58 15 0 -14.757501 -1.578440 0.790565 59 15 0 -14.626126 1.422451 1.028525 60 6 0 -16.513925 0.101575 -1.510726 61 6 0 -14.578980 -0.877703 2.497522 62 6 0 -16.324010 -2.504092 0.889752 63 6 0 -13.506809 -2.893969 0.684497 64 6 0 -13.916312 0.496570 2.445335 65 6 0 -13.669056 2.960196 0.919493 66 6 0 -16.263761 1.959636 1.623278 67 6 0 -15.758157 -0.957976 -2.109276 68 6 0 -15.839613 1.323006 -1.810576 69 1 0 -17.443661 0.000459 -0.964927 70 1 0 -15.588298 -0.796073 2.919141 71 1 0 -14.027746 -1.571750 3.139880 72 1 0 -16.480901 -3.099778 -0.012684 73 1 0 -16.313517 -3.183600 1.747449 74 1 0 -17.167782 -1.817468 0.999617 75 1 0 -13.664668 -3.653367 1.456098 76 1 0 -13.553527 -3.370947 -0.297954 77 1 0 -12.509841 -2.460749 0.798310 78 1 0 -14.040479 1.044776 3.385576 79 1 0 -12.840068 0.405506 2.254388 80 1 0 -12.632519 2.725667 0.665329 81 1 0 -14.075846 3.600007 0.131921 82 1 0 -13.694349 3.511468 1.864113 83 1 0 -16.176290 2.543663 2.544513 84 1 0 -16.760672 2.577955 0.871402 85 1 0 -16.902547 1.092726 1.816280 86 6 0 -14.628402 -0.393252 -2.756145 87 1 0 -16.004465 -2.012452 -2.078401 88 6 0 -14.673651 1.023751 -2.566354 89 1 0 -16.154386 2.314584 -1.506018 90 1 0 -13.850436 -0.939743 -3.272359 91 1 0 -13.940645 1.737303 -2.918872 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5555.106635 Sum of electronic and thermal Energies= -5555.048718 Sum of electronic and thermal Enthalpies= -5555.047774 Sum of electronic and thermal Free Energies= -5555.207043 Table S26. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC22Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 15.404800 -1.506646 -0.930674 2 15 0 15.294913 1.492026 -0.899875 3 6 0 15.224025 -0.661712 -2.570418 4 1 0 16.231302 -0.554351 -2.991000 5 1 0 14.661409 -1.293554 -3.264865 6 6 0 14.575251 0.708451 -2.394454 7 1 0 14.706136 1.339273 -3.280360 8 1 0 13.498567 0.611208 -2.210689 9 6 0 16.969313 -2.423269 -1.112265 10 1 0 17.127255 -3.094377 -0.264593 11 1 0 16.955290 -3.026868 -2.024940 12 1 0 17.814372 -1.731499 -1.165248 13 6 0 14.151951 -2.824490 -0.933929 14 1 0 14.308563 -3.517076 -1.766310 15 1 0 14.197864 -3.381972 0.005237 16 1 0 13.156225 -2.380589 -1.011516 17 6 0 14.357998 3.026221 -0.651701 18 1 0 13.316173 2.783836 -0.428707 19 1 0 14.766569 3.583403 0.195460 20 1 0 14.398847 3.663431 -1.540064 21 6 0 16.940320 2.060509 -1.441733 22 1 0 16.862007 2.727228 -2.305888 23 1 0 17.443485 2.601244 -0.636104 24 1 0 17.568646 1.206906 -1.712615 25 26 0 15.234961 -0.016653 0.704589 26 6 0 16.398333 -1.161690 2.014815 27 6 0 15.271757 -0.651143 2.713266 28 1 0 16.638185 -2.210539 1.887827 29 6 0 17.162412 -0.056764 1.518167 30 6 0 15.326259 0.774170 2.654993 31 1 0 14.488233 -1.237515 3.174431 32 6 0 16.493515 1.135575 1.926803 33 1 0 18.092351 -0.112949 0.966132 34 1 0 14.595043 1.456424 3.068176 35 1 0 16.813994 2.149256 1.714869 36 6 0 13.472382 -0.023539 0.548325 37 6 0 12.196187 -0.004817 0.444154 38 6 0 10.894692 0.005119 0.382068 39 6 0 9.623898 0.014994 0.315675 40 6 0 8.331008 0.022963 0.262631 41 6 0 7.057653 0.029656 0.212504 42 6 0 5.766960 0.035043 0.168329 43 6 0 4.492087 0.039314 0.127149 44 6 0 3.202666 0.042503 0.088605 45 6 0 -1.926907 0.044950 -0.055447 46 6 0 -3.202860 0.042967 -0.092097 47 6 0 -4.492280 0.039898 -0.130634 48 6 0 -5.767158 0.035721 -0.171719 49 6 0 -7.057857 0.030416 -0.215691 50 6 0 -8.331227 0.023859 -0.265483 51 6 0 -9.624136 0.016077 -0.318060 52 6 0 -10.894965 0.006509 -0.383867 53 6 0 -12.196493 -0.003074 -0.445293 54 6 0 -13.472760 -0.021110 -0.548703 55 26 0 -15.235453 -0.013105 -0.703611 56 15 0 -15.404259 -1.511201 0.924307 57 15 0 -15.293985 1.487583 0.908414 58 6 0 -17.163527 -0.048911 -1.515943 59 6 0 -15.222068 -0.674538 2.568110 60 6 0 -16.968800 -2.428444 1.102453 61 6 0 -14.151652 -2.829271 0.920005 62 6 0 -14.573264 0.696400 2.398517 63 6 0 -14.357081 3.022887 0.667168 64 6 0 -16.938856 2.053609 1.454474 65 6 0 -16.399944 -1.151432 -2.018642 66 6 0 -16.494789 1.145374 -1.919125 67 1 0 -18.093073 -0.107727 -0.963522 68 1 0 -16.228996 -0.569196 2.990040 69 1 0 -14.658965 -1.309934 3.258909 70 1 0 -17.127485 -3.095209 0.251498 71 1 0 -16.954226 -3.036657 2.012050 72 1 0 -17.813685 -1.736793 1.159565 73 1 0 -14.307737 -3.525965 1.749051 74 1 0 -14.198417 -3.382065 -0.021884 75 1 0 -13.155781 -2.385954 0.999028 76 1 0 -14.703380 1.322792 3.287671 77 1 0 -13.496731 0.599971 2.213435 78 1 0 -13.315455 2.781509 0.442160 79 1 0 -14.766243 3.584338 -0.176888 80 1 0 -14.397174 3.655663 1.558728 81 1 0 -16.859674 2.715932 2.321929 82 1 0 -17.442550 2.598536 0.652005 83 1 0 -17.567156 1.198806 1.721601 84 6 0 -15.273825 -0.637532 -2.715370 85 1 0 -16.639820 -2.200876 -1.896706 86 6 0 -15.328128 0.787478 -2.649999 87 1 0 -16.815007 2.158014 -1.701920 88 1 0 -14.490718 -1.221695 -3.180031 89 1 0 -14.597142 1.471685 -3.060347 90 6 0 1.926715 0.044634 0.051928 91 6 0 0.638087 0.045776 0.015932 92 6 0 -0.638278 0.045867 -0.019437 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5593.175502 Sum of electronic and thermal Energies= -5593.115553 Sum of electronic and thermal Enthalpies= -5593.114609 Sum of electronic and thermal Free Energies= -5593.280586 Table S27. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC23Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 16.032512 1.578858 0.796857 2 15 0 15.897078 -1.421170 1.035090 3 6 0 15.841064 0.879451 2.503084 4 1 0 16.847287 0.797317 2.932009 5 1 0 15.285647 1.574256 3.141038 6 6 0 15.177900 -0.494386 2.446697 7 1 0 15.294861 -1.042391 3.387998 8 1 0 14.103171 -0.402594 2.247785 9 6 0 17.598168 2.504914 0.908389 10 1 0 17.761448 3.101383 0.007587 11 1 0 17.581516 3.183692 1.766586 12 1 0 18.441200 1.818203 1.023544 13 6 0 14.782873 2.894764 0.681478 14 1 0 14.935066 3.654383 1.454024 15 1 0 14.836762 3.371385 -0.300789 16 1 0 13.785116 2.461474 0.787925 17 6 0 14.937952 -2.957340 0.919949 18 1 0 13.904041 -2.720705 0.657133 19 1 0 15.349715 -3.598685 0.136204 20 1 0 14.954395 -3.507814 1.865248 21 6 0 17.528937 -1.961739 1.643053 22 1 0 17.433183 -2.546640 2.562926 23 1 0 18.031070 -2.579886 0.894482 24 1 0 18.167386 -1.095920 1.842106 25 26 0 15.869628 -0.056562 -0.693664 26 6 0 17.057895 0.955853 -2.093636 27 6 0 15.930790 0.395449 -2.748843 28 1 0 17.307290 2.009529 -2.059888 29 6 0 17.806020 -0.106500 -1.490575 30 6 0 15.970178 -1.021853 -2.560021 31 1 0 15.158114 0.944921 -3.269814 32 6 0 17.129720 -1.325560 -1.796178 33 1 0 18.732170 -0.008784 -0.938074 34 1 0 15.237094 -1.732623 -2.917956 35 1 0 17.438982 -2.318432 -1.490143 36 6 0 14.112022 -0.020702 -0.557624 37 6 0 12.833405 -0.020923 -0.463728 38 6 0 11.534216 -0.016537 -0.405578 39 6 0 10.261538 -0.013384 -0.341611 40 6 0 8.971126 -0.011168 -0.290637 41 6 0 7.695654 -0.009161 -0.241185 42 6 0 6.408023 -0.007917 -0.197561 43 6 0 5.130397 -0.006985 -0.155712 44 6 0 3.844948 -0.006646 -0.116660 45 6 0 2.565227 -0.006500 -0.078609 46 6 0 1.281818 -0.006841 -0.041767 47 6 0 0.000214 -0.007312 -0.005136 48 6 0 -1.281392 -0.008190 0.031408 49 6 0 -2.564794 -0.009186 0.068484 50 6 0 -3.844505 -0.010402 0.106848 51 6 0 -5.129938 -0.011655 0.146405 52 6 0 -6.407541 -0.013039 0.188937 53 6 0 -7.695143 -0.014396 0.233394 54 6 0 -8.970574 -0.015844 0.283898 55 6 0 -10.260938 -0.017102 0.336108 56 6 0 -11.533541 -0.018208 0.401578 57 6 0 -12.832658 -0.020108 0.461467 58 6 0 -14.111117 -0.015480 0.557353 59 26 0 -15.868554 -0.043351 0.697347 60 15 0 -16.028630 1.565659 -0.821808 61 15 0 -15.904436 -1.438483 -1.006723 62 6 0 -17.803354 -0.070899 1.499207 63 6 0 -15.841682 0.835671 -2.515647 64 6 0 -17.591861 2.494032 -0.947273 65 6 0 -14.775243 2.879934 -0.731257 66 6 0 -15.184158 -0.539759 -2.435854 67 6 0 -14.950835 -2.975957 -0.865807 68 6 0 -17.539374 -1.983636 -1.602149 69 6 0 -17.049604 0.999280 2.081064 70 6 0 -17.131264 -1.286894 1.825575 71 1 0 -18.730364 0.020470 0.947062 72 1 0 -16.848628 0.750270 -2.942214 73 1 0 -15.283965 1.516866 -3.166141 74 1 0 -17.752238 3.106296 -0.056593 75 1 0 -17.574564 3.157931 -1.817015 76 1 0 -18.436921 1.807769 -1.049441 77 1 0 -14.926409 3.626234 -1.516878 78 1 0 -14.826606 3.373937 0.242525 79 1 0 -13.778789 2.442154 -0.831307 80 1 0 -15.305025 -1.103942 -3.367050 81 1 0 -14.108711 -0.448906 -2.240443 82 1 0 -13.915644 -2.738564 -0.608781 83 1 0 -15.363763 -3.601711 -0.070157 84 1 0 -14.970797 -3.543099 -1.801132 85 1 0 -17.447363 -2.586119 -2.510989 86 1 0 -18.042985 -2.585477 -0.841385 87 1 0 -18.174501 -1.119055 -1.816623 88 6 0 -15.923283 0.446381 2.743959 89 1 0 -17.294809 2.053177 2.028501 90 6 0 -15.968789 -0.973978 2.581216 91 1 0 -17.445231 -2.283928 1.538473 92 1 0 -15.147216 1.002170 3.253053 93 1 0 -15.237787 -1.681036 2.950576 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5631.258605 Sum of electronic and thermal Energies= -5631.198615 Sum of electronic and thermal Enthalpies= -5631.197671 Sum of electronic and thermal Free Energies= -5631.362252 Table S28. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC24Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -16.683120 1.510462 -0.928856 2 15 0 -16.569488 -1.488176 -0.908755 3 6 0 -16.494978 0.671994 -2.571193 4 1 0 -17.500568 0.564847 -2.995923 5 1 0 -15.930574 1.307055 -3.261273 6 6 0 -15.845196 -0.698061 -2.397842 7 1 0 -15.971758 -1.325685 -3.286659 8 1 0 -14.769378 -0.600096 -2.209432 9 6 0 -18.247331 2.427170 -1.114328 10 1 0 -18.409053 3.095348 -0.265037 11 1 0 -18.230031 3.033771 -2.024962 12 1 0 -19.091760 1.735041 -1.172806 13 6 0 -15.431310 2.829446 -0.922848 14 1 0 -15.584709 3.524506 -1.753780 15 1 0 -15.481802 3.383913 0.017881 16 1 0 -14.434920 2.386475 -0.997170 17 6 0 -15.630053 -3.021341 -0.662906 18 1 0 -14.590116 -2.777109 -0.433137 19 1 0 -16.041712 -3.583323 0.179595 20 1 0 -15.664431 -3.654650 -1.554336 21 6 0 -18.211043 -2.059029 -1.460354 22 1 0 -18.127292 -2.723112 -2.326044 23 1 0 -18.716781 -2.603052 -0.658533 24 1 0 -18.839924 -1.205943 -1.731636 25 26 0 -16.519919 0.014596 0.700605 26 6 0 -17.689087 1.153446 2.011124 27 6 0 -16.563638 0.642486 2.710877 28 1 0 -17.930225 2.202332 1.886828 29 6 0 -18.449831 0.048970 1.508263 30 6 0 -16.615563 -0.782895 2.647542 31 1 0 -15.782400 1.228576 3.176246 32 6 0 -17.780119 -1.143689 1.914855 33 1 0 -19.378236 0.105533 0.953679 34 1 0 -15.884356 -1.465313 3.060463 35 1 0 -18.098208 -2.157153 1.698299 36 6 0 -14.755861 0.023954 0.550421 37 6 0 -13.479834 0.006535 0.449244 38 6 0 -12.177778 -0.002437 0.389662 39 6 0 -10.907228 -0.011594 0.325475 40 6 0 -9.613873 -0.019150 0.274692 41 6 0 -8.340751 -0.025643 0.226818 42 6 0 -7.049684 -0.031095 0.185099 43 6 0 -5.774979 -0.035592 0.146498 44 6 0 -4.485287 -0.039170 0.110867 45 6 0 3.209589 -0.042351 -0.080313 46 6 0 4.485475 -0.039872 -0.113763 47 6 0 5.775167 -0.036481 -0.149442 48 6 0 7.049872 -0.032198 -0.188035 49 6 0 8.340944 -0.026972 -0.229631 50 6 0 9.614075 -0.020723 -0.277289 51 6 0 10.907448 -0.013444 -0.327691 52 6 0 12.178027 -0.004671 -0.391352 53 6 0 13.480114 0.003928 -0.450307 54 6 0 14.756205 0.020735 -0.550766 55 26 0 16.520370 0.010476 -0.699621 56 15 0 16.682366 1.515904 0.921084 57 15 0 16.568851 -1.482805 0.918606 58 6 0 18.450854 0.040258 -1.506132 59 6 0 16.492932 0.687179 2.568200 60 6 0 18.246496 2.433592 1.102321 61 6 0 15.430631 2.834885 0.906326 62 6 0 15.843373 -0.683923 2.402457 63 6 0 15.629710 -3.017461 0.681078 64 6 0 18.210013 -2.050300 1.474828 65 6 0 17.690331 1.141629 -2.016075 66 6 0 17.781564 -1.154879 -1.906081 67 1 0 19.378862 0.100231 -0.951244 68 1 0 17.498186 0.582629 2.994374 69 1 0 15.927921 1.326286 3.254033 70 1 0 18.408931 3.096677 0.249180 71 1 0 18.228537 3.045602 2.009317 72 1 0 19.090818 1.741758 1.165579 73 1 0 15.583356 3.534779 1.733315 74 1 0 15.481955 3.383848 -0.037579 75 1 0 14.434156 2.392403 0.982391 76 1 0 15.969276 -1.306264 3.295073 77 1 0 14.767693 -0.587152 2.212637 78 1 0 14.589923 -2.774656 0.449127 79 1 0 16.042010 -3.584362 -0.157810 80 1 0 15.663485 -3.645520 1.576238 81 1 0 18.125631 -2.709193 2.344416 82 1 0 18.716324 -2.599118 0.676644 83 1 0 18.838703 -1.195618 1.741487 84 6 0 16.565430 0.626371 -2.713551 85 1 0 17.931265 2.191266 -1.897846 86 6 0 16.617479 -0.798604 -2.641724 87 1 0 18.099615 -2.166994 -1.683277 88 1 0 15.784446 1.209590 -3.182937 89 1 0 15.886649 -1.483554 -3.051101 90 6 0 -3.209402 -0.041845 0.077397 91 6 0 -1.920642 -0.043710 0.045200 92 6 0 1.920829 -0.043957 -0.048112 93 6 0 0.644318 -0.044710 -0.017049 94 6 0 -0.644134 -0.044653 0.014028 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5669.327994 Sum of electronic and thermal Energies= -5669.265961 Sum of electronic and thermal Enthalpies= -5669.265017 Sum of electronic and thermal Free Energies= -5669.436478 Table S29. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC25Fe]2+ in singlet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -17.302323 -1.498754 0.964992 2 15 0 -17.202649 1.509499 0.872099 3 6 0 -17.123158 -0.614817 2.584829 4 1 0 -18.131261 -0.499039 3.001422 5 1 0 -16.560465 -1.228617 3.295377 6 6 0 -16.477140 0.752945 2.378915 7 1 0 -16.604031 1.399644 3.253979 8 1 0 -15.400754 0.653428 2.193225 9 6 0 -18.858282 -2.424320 1.175208 10 1 0 -19.013342 -3.116419 0.343996 11 1 0 -18.836351 -3.006017 2.101861 12 1 0 -19.708755 -1.738230 1.214346 13 6 0 -16.038855 -2.806242 0.996713 14 1 0 -16.183784 -3.476876 1.848955 15 1 0 -16.086887 -3.389596 0.073471 16 1 0 -15.045833 -2.353205 1.053848 17 6 0 -16.261345 3.035521 0.591593 18 1 0 -15.223873 2.783774 0.358482 19 1 0 -16.677957 3.582002 -0.258668 20 1 0 -16.287328 3.686122 1.470777 21 6 0 -18.842768 2.094306 1.413796 22 1 0 -18.757512 2.776319 2.265290 23 1 0 -19.348578 2.621983 0.601155 24 1 0 -19.472408 1.247707 1.703146 25 26 0 -17.153430 -0.036071 -0.695368 26 6 0 -18.318545 -1.213867 -1.980451 27 6 0 -17.196015 -0.711737 -2.688492 28 1 0 -18.552703 -2.261167 -1.832263 29 6 0 -19.085690 -0.103096 -1.500685 30 6 0 -17.257170 0.716990 -2.656425 31 1 0 -16.412165 -1.303138 -3.142555 32 6 0 -18.425534 1.085068 -1.935376 33 1 0 -20.013470 -0.153697 -0.944566 34 1 0 -16.532426 1.395254 -3.087050 35 1 0 -18.750827 2.100710 -1.741021 36 6 0 -15.394572 -0.035851 -0.550494 37 6 0 -14.116968 -0.012053 -0.454007 38 6 0 -12.817158 0.000249 -0.394641 39 6 0 -11.545120 0.013094 -0.330590 40 6 0 -10.254005 0.023459 -0.280874 41 6 0 -8.979082 0.032631 -0.233600 42 6 0 -7.690647 0.040237 -0.193398 43 6 0 -6.413558 0.046707 -0.155576 44 6 0 -5.127238 0.051794 -0.121505 45 6 0 -3.848056 0.055828 -0.089256 46 6 0 -2.563720 0.058565 -0.059021 47 6 0 -1.282693 0.060420 -0.029535 48 6 0 -0.000048 0.060853 -0.000807 49 6 0 1.282595 0.060304 0.027979 50 6 0 2.563623 0.058474 0.057452 51 6 0 3.847955 0.055764 0.087788 52 6 0 5.127135 0.051721 0.120138 53 6 0 6.413455 0.046580 0.154232 54 6 0 7.690541 0.040077 0.192118 55 6 0 8.978973 0.032492 0.232435 56 6 0 10.253889 0.023334 0.279883 57 6 0 11.544997 0.012997 0.329807 58 6 0 12.817023 0.000181 0.394097 59 6 0 14.116820 -0.012092 0.453732 60 6 0 15.394400 -0.035866 0.550542 61 26 0 17.153219 -0.036021 0.695865 62 15 0 17.302645 -1.498823 -0.964392 63 15 0 17.202878 1.509471 -0.871679 64 6 0 19.085297 -0.103203 1.501604 65 6 0 17.124446 -0.614894 -2.584330 66 6 0 18.858508 -2.424724 -1.173828 67 6 0 16.038905 -2.806035 -0.996770 68 6 0 16.478107 0.752760 -2.378774 69 6 0 16.261281 3.035394 -0.591629 70 6 0 18.843152 2.094418 -1.412753 71 6 0 18.317853 -1.213742 1.981448 72 6 0 18.425265 1.085163 1.935905 73 1 0 20.013187 -0.154090 0.945696 74 1 0 18.132807 -0.498966 -3.000258 75 1 0 16.562303 -1.228759 -3.295258 76 1 0 19.013011 -3.116851 -0.342537 77 1 0 18.836898 -3.006425 -2.100486 78 1 0 19.709148 -1.738819 -1.212564 79 1 0 16.184146 -3.476689 -1.848943 80 1 0 16.086313 -3.389404 -0.073507 81 1 0 15.046011 -2.352783 -1.054437 82 1 0 16.605272 1.399447 -3.253808 83 1 0 15.401654 0.653078 -2.193548 84 1 0 15.223731 2.783528 -0.358991 85 1 0 16.677437 3.581923 0.258826 86 1 0 16.287597 3.685989 -1.470806 87 1 0 18.758161 2.776353 -2.264337 88 1 0 19.348589 2.622212 -0.599958 89 1 0 19.472996 1.247863 -1.701791 90 6 0 17.195275 -0.711258 2.689155 91 1 0 18.551864 -2.261117 1.833555 92 6 0 17.256678 0.717448 2.656784 93 1 0 18.750775 2.100707 1.741395 94 1 0 16.411226 -1.302420 3.143185 95 1 0 16.531974 1.395935 3.087126 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5707.410468 Sum of electronic and thermal Energies= -5707.348379 Sum of electronic and thermal Enthalpies= -5707.347434 Sum of electronic and thermal Free Energies= -5707.517693 Triplet: Table S30. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC1Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.460774 2 26 0 0.000000 -1.724308 0.030915 3 15 0 1.670574 -1.788304 -1.491602 4 15 0 1.667053 -2.019251 1.494150 5 6 0 -1.020334 -3.419451 0.991820 6 6 0 -1.905307 -2.307917 0.933511 7 6 0 -2.085592 -1.979230 -0.434793 8 6 0 -1.323988 -2.898615 -1.219480 9 6 0 -0.686290 -3.808607 -0.332400 10 6 0 3.310395 -1.536909 -0.649163 11 6 0 1.915219 -3.362204 -2.377488 12 6 0 1.616021 -0.600299 -2.872759 13 6 0 3.135873 -1.157135 0.819364 14 6 0 1.438500 -1.369621 3.170572 15 6 0 2.258146 -3.724818 1.746836 16 1 0 -0.700437 -3.916390 1.900303 17 1 0 -2.350472 -1.813731 1.788866 18 1 0 -2.717864 -1.190965 -0.827854 19 1 0 -1.293503 -2.932165 -2.303005 20 1 0 -0.050659 -4.640269 -0.608919 21 1 0 3.858553 -2.482078 -0.732939 22 1 0 3.908040 -0.795778 -1.190546 23 1 0 1.035514 -3.615152 -2.974147 24 1 0 2.775328 -3.287087 -3.049656 25 1 0 2.099818 -4.178525 -1.674322 26 1 0 2.578375 -0.561246 -3.392275 27 1 0 0.855425 -0.922573 -3.589619 28 1 0 1.348569 0.396839 -2.512214 29 1 0 4.030820 -1.390082 1.406186 30 1 0 2.943628 -0.085271 0.929284 31 1 0 1.211376 -0.301210 3.112531 32 1 0 0.599916 -1.872803 3.660107 33 1 0 2.335031 -1.520022 3.778779 34 1 0 3.168820 -3.727499 2.353274 35 1 0 1.507438 -4.331499 2.257712 36 1 0 2.479127 -4.202842 0.788020 37 26 0 0.000000 1.724308 0.030915 38 15 0 -1.670574 1.788304 -1.491602 39 15 0 -1.667053 2.019251 1.494150 40 6 0 1.020334 3.419451 0.991820 41 6 0 1.905307 2.307917 0.933511 42 6 0 2.085592 1.979230 -0.434793 43 6 0 1.323988 2.898615 -1.219480 44 6 0 0.686290 3.808607 -0.332400 45 6 0 -3.310395 1.536909 -0.649163 46 6 0 -1.915219 3.362204 -2.377488 47 6 0 -1.616021 0.600299 -2.872759 48 6 0 -3.135873 1.157135 0.819364 49 6 0 -1.438500 1.369621 3.170572 50 6 0 -2.258146 3.724818 1.746836 51 1 0 0.700437 3.916390 1.900303 52 1 0 2.350472 1.813731 1.788866 53 1 0 2.717864 1.190965 -0.827854 54 1 0 1.293503 2.932165 -2.303005 55 1 0 0.050659 4.640269 -0.608919 56 1 0 -3.858553 2.482078 -0.732939 57 1 0 -3.908040 0.795778 -1.190546 58 1 0 -1.035514 3.615152 -2.974147 59 1 0 -2.775328 3.287087 -3.049656 60 1 0 -2.099818 4.178525 -1.674322 61 1 0 -2.578375 0.561246 -3.392275 62 1 0 -0.855425 0.922573 -3.589619 63 1 0 -1.348569 -0.396839 -2.512214 64 1 0 -4.030820 1.390082 1.406186 65 1 0 -2.943628 0.085271 0.929284 66 1 0 -1.211376 0.301210 3.112531 67 1 0 -0.599916 1.872803 3.660107 68 1 0 -2.335031 1.520022 3.778779 69 1 0 -3.168820 3.727499 2.353274 70 1 0 -1.507438 4.331499 2.257712 71 1 0 -2.479127 4.202842 0.788020 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4793.483161 Sum of electronic and thermal Energies= -4793.445231 Sum of electronic and thermal Enthalpies= -4793.444287 Sum of electronic and thermal Free Energies= -4793.548142 Table S31. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC2Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001669 0.646168 -0.010818 2 6 0 -0.001669 -0.646168 -0.010818 3 26 0 -0.001669 2.437328 -0.042421 4 15 0 1.553950 2.512990 1.568907 5 15 0 1.710831 2.348035 -1.456126 6 6 0 -1.007732 3.822544 -1.292845 7 6 0 -1.879680 2.748283 -0.974647 8 6 0 -2.045194 2.725062 0.445856 9 6 0 -1.267391 3.774391 0.996598 10 6 0 -0.607480 4.453701 -0.077553 11 6 0 3.218075 2.207273 0.816297 12 6 0 1.789587 4.066765 2.486569 13 6 0 1.392501 1.267347 2.882739 14 6 0 3.080101 1.534634 -0.546163 15 6 0 1.495884 1.381397 -2.975976 16 6 0 2.412651 3.932861 -2.012974 17 1 0 -0.697911 4.108636 -2.291091 18 1 0 -2.337478 2.071477 -1.685089 19 1 0 -2.642751 2.017704 1.007468 20 1 0 -1.194742 4.022917 2.048139 21 1 0 0.039366 5.317601 0.010695 22 1 0 3.707540 3.182584 0.709079 23 1 0 3.843056 1.622338 1.498648 24 1 0 0.920839 4.288729 3.110495 25 1 0 2.664983 3.992860 3.138633 26 1 0 1.941868 4.901343 1.797248 27 1 0 2.220141 1.336913 3.594783 28 1 0 0.452778 1.416311 3.422037 29 1 0 1.372543 0.270596 2.430512 30 1 0 4.015570 1.571925 -1.114702 31 1 0 2.793277 0.480758 -0.435539 32 1 0 1.202533 0.362294 -2.705657 33 1 0 0.706263 1.814971 -3.595881 34 1 0 2.419507 1.352649 -3.561407 35 1 0 3.325798 3.773181 -2.593815 36 1 0 1.698949 4.472171 -2.640376 37 1 0 2.650384 4.568778 -1.155452 38 26 0 0.001669 -2.437328 -0.042421 39 15 0 -1.553950 -2.512990 1.568907 40 15 0 -1.710831 -2.348035 -1.456126 41 6 0 1.007732 -3.822544 -1.292845 42 6 0 1.879680 -2.748283 -0.974647 43 6 0 2.045194 -2.725062 0.445856 44 6 0 1.267391 -3.774391 0.996598 45 6 0 0.607480 -4.453701 -0.077553 46 6 0 -3.218075 -2.207273 0.816297 47 6 0 -1.789587 -4.066765 2.486569 48 6 0 -1.392501 -1.267347 2.882739 49 6 0 -3.080101 -1.534634 -0.546163 50 6 0 -1.495884 -1.381397 -2.975976 51 6 0 -2.412651 -3.932861 -2.012974 52 1 0 0.697911 -4.108636 -2.291091 53 1 0 2.337478 -2.071477 -1.685089 54 1 0 2.642751 -2.017704 1.007468 55 1 0 1.194742 -4.022917 2.048139 56 1 0 -0.039366 -5.317601 0.010695 57 1 0 -3.707540 -3.182584 0.709079 58 1 0 -3.843056 -1.622338 1.498648 59 1 0 -0.920839 -4.288729 3.110495 60 1 0 -2.664983 -3.992860 3.138633 61 1 0 -1.941868 -4.901343 1.797248 62 1 0 -2.220141 -1.336913 3.594783 63 1 0 -0.452778 -1.416311 3.422037 64 1 0 -1.372543 -0.270596 2.430512 65 1 0 -4.015570 -1.571925 -1.114702 66 1 0 -2.793277 -0.480758 -0.435539 67 1 0 -1.202533 -0.362294 -2.705657 68 1 0 -0.706263 -1.814971 -3.595881 69 1 0 -2.419507 -1.352649 -3.561407 70 1 0 -3.325798 -3.773181 -2.593815 71 1 0 -1.698949 -4.472171 -2.640376 72 1 0 -2.650384 -4.568778 -1.155452 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4831.617881 Sum of electronic and thermal Energies= -4831.578870 Sum of electronic and thermal Enthalpies= -4831.577926 Sum of electronic and thermal Free Energies= -4831.687724 Table S32. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC3Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171163 -1.292869 0.040420 2 6 0 0.000000 0.000000 0.054804 3 6 0 0.171163 1.292869 0.040420 4 26 0 0.000000 -3.096025 0.040145 5 15 0 1.568710 -2.988862 -1.554806 6 15 0 1.698800 -2.823562 1.439735 7 6 0 -0.867806 -4.545697 1.300909 8 6 0 -1.879223 -3.619720 0.919398 9 6 0 -1.998360 -3.655630 -0.494890 10 6 0 -1.056397 -4.597690 -0.990986 11 6 0 -0.351614 -5.159881 0.120264 12 6 0 3.202405 -2.549182 -0.809678 13 6 0 1.937552 -4.489078 -2.516669 14 6 0 1.272936 -1.727944 -2.831748 15 6 0 3.001472 -1.890335 0.550518 16 6 0 1.385463 -1.893774 2.965840 17 6 0 2.534827 -4.341285 2.000862 18 1 0 -0.558386 -4.758243 2.317668 19 1 0 -2.431701 -2.973417 1.588851 20 1 0 -2.657675 -3.041224 -1.093583 21 1 0 -0.917132 -4.863089 -2.031774 22 1 0 0.402213 -5.936184 0.079356 23 1 0 3.772090 -3.480173 -0.704504 24 1 0 3.771026 -1.912873 -1.495170 25 1 0 1.104619 -4.748885 -3.173674 26 1 0 2.822044 -4.327501 -3.140127 27 1 0 2.132309 -5.335060 -1.852283 28 1 0 2.052320 -1.760611 -3.598867 29 1 0 0.302148 -1.895904 -3.305816 30 1 0 1.259538 -0.739122 -2.363807 31 1 0 3.930497 -1.859316 1.129816 32 1 0 2.636757 -0.861438 0.440726 33 1 0 1.030088 -0.892474 2.708132 34 1 0 0.618870 -2.390797 3.565700 35 1 0 2.296075 -1.809968 3.566064 36 1 0 3.416583 -4.099947 2.601876 37 1 0 1.862961 -4.951337 2.609410 38 1 0 2.850222 -4.944256 1.144441 39 26 0 0.000000 3.096025 0.040145 40 15 0 -1.568710 2.988862 -1.554806 41 15 0 -1.698800 2.823562 1.439735 42 6 0 0.867806 4.545697 1.300909 43 6 0 1.879223 3.619720 0.919398 44 6 0 1.998360 3.655630 -0.494890 45 6 0 1.056397 4.597690 -0.990986 46 6 0 0.351614 5.159881 0.120264 47 6 0 -3.202405 2.549182 -0.809678 48 6 0 -1.937552 4.489078 -2.516669 49 6 0 -1.272936 1.727944 -2.831748 50 6 0 -3.001472 1.890335 0.550518 51 6 0 -1.385463 1.893774 2.965840 52 6 0 -2.534827 4.341285 2.000862 53 1 0 0.558386 4.758243 2.317668 54 1 0 2.431701 2.973417 1.588851 55 1 0 2.657675 3.041224 -1.093583 56 1 0 0.917132 4.863089 -2.031774 57 1 0 -0.402213 5.936184 0.079356 58 1 0 -3.772090 3.480173 -0.704504 59 1 0 -3.771026 1.912873 -1.495170 60 1 0 -1.104619 4.748885 -3.173674 61 1 0 -2.822044 4.327501 -3.140127 62 1 0 -2.132309 5.335060 -1.852283 63 1 0 -2.052320 1.760611 -3.598867 64 1 0 -0.302148 1.895904 -3.305816 65 1 0 -1.259538 0.739122 -2.363807 66 1 0 -3.930497 1.859316 1.129816 67 1 0 -2.636757 0.861438 0.440726 68 1 0 -1.030088 0.892474 2.708132 69 1 0 -0.618870 2.390797 3.565700 70 1 0 -2.296075 1.809968 3.566064 71 1 0 -3.416583 4.099947 2.601876 72 1 0 -1.862961 4.951337 2.609410 73 1 0 -2.850222 4.944256 1.144441 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4869.670202 Sum of electronic and thermal Energies= -4869.629458 Sum of electronic and thermal Enthalpies= -4869.628514 Sum of electronic and thermal Free Energies= -4869.744302 Table S33. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC4Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805516 1.762181 0.333321 2 6 0 0.267076 0.603776 0.299516 3 6 0 -0.267076 -0.603776 0.299516 4 6 0 -0.805516 -1.762181 0.333321 5 26 0 -1.565658 -3.375996 0.472381 6 15 0 -1.389494 -3.721078 -1.728911 7 15 0 0.461877 -4.272444 0.590309 8 6 0 -2.177188 -4.460724 2.177988 9 6 0 -2.500105 -3.088246 2.350224 10 6 0 -3.395911 -2.714383 1.302921 11 6 0 -3.614813 -3.852123 0.483342 12 6 0 -2.850412 -4.940826 1.014086 13 6 0 0.336262 -4.257158 -2.132592 14 6 0 -2.420302 -5.007475 -2.500395 15 6 0 -1.691999 -2.258865 -2.766236 16 6 0 1.289884 -3.887048 -0.999859 17 6 0 1.565658 -3.663411 1.893543 18 6 0 0.557927 -6.085995 0.721094 19 1 0 -1.525092 -5.040056 2.821271 20 1 0 -2.117483 -2.436401 3.124527 21 1 0 -3.807564 -1.726774 1.142859 22 1 0 -4.256848 -3.889260 -0.388235 23 1 0 -2.823272 -5.953645 0.631876 24 1 0 0.313275 -5.344842 -2.269895 25 1 0 0.653273 -3.830959 -3.089568 26 1 0 -3.476210 -4.727907 -2.476782 27 1 0 -2.130463 -5.149862 -3.545930 28 1 0 -2.303557 -5.959679 -1.976250 29 1 0 -1.585539 -2.501596 -3.827663 30 1 0 -2.701766 -1.879983 -2.588522 31 1 0 -0.983213 -1.471623 -2.495675 32 1 0 2.247982 -4.410567 -1.087158 33 1 0 1.496620 -2.809851 -0.995065 34 1 0 1.644235 -2.575971 1.823595 35 1 0 1.161646 -3.914698 2.877555 36 1 0 2.561403 -4.107498 1.803746 37 1 0 1.594860 -6.428113 0.651792 38 1 0 0.149589 -6.425912 1.676061 39 1 0 -0.021010 -6.559665 -0.077142 40 26 0 1.565658 3.375996 0.472381 41 15 0 1.389494 3.721078 -1.728911 42 15 0 -0.461877 4.272444 0.590309 43 6 0 2.177188 4.460724 2.177988 44 6 0 2.500105 3.088246 2.350224 45 6 0 3.395911 2.714383 1.302921 46 6 0 3.614813 3.852123 0.483342 47 6 0 2.850412 4.940826 1.014086 48 6 0 -0.336262 4.257158 -2.132592 49 6 0 2.420302 5.007475 -2.500395 50 6 0 1.691999 2.258865 -2.766236 51 6 0 -1.289884 3.887048 -0.999859 52 6 0 -1.565658 3.663411 1.893543 53 6 0 -0.557927 6.085995 0.721094 54 1 0 1.525092 5.040056 2.821271 55 1 0 2.117483 2.436401 3.124527 56 1 0 3.807564 1.726774 1.142859 57 1 0 4.256848 3.889260 -0.388235 58 1 0 2.823272 5.953645 0.631876 59 1 0 -0.313275 5.344842 -2.269895 60 1 0 -0.653273 3.830959 -3.089568 61 1 0 3.476210 4.727907 -2.476782 62 1 0 2.130463 5.149862 -3.545930 63 1 0 2.303557 5.959679 -1.976250 64 1 0 1.585539 2.501596 -3.827663 65 1 0 2.701766 1.879983 -2.588522 66 1 0 0.983213 1.471623 -2.495675 67 1 0 -2.247982 4.410567 -1.087158 68 1 0 -1.496620 2.809851 -0.995065 69 1 0 -1.644235 2.575971 1.823595 70 1 0 -1.161646 3.914698 2.877555 71 1 0 -2.561403 4.107498 1.803746 72 1 0 -1.594860 6.428113 0.651792 73 1 0 -0.149589 6.425912 1.676061 74 1 0 0.021010 6.559665 -0.077142 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4907.783825 Sum of electronic and thermal Energies= -4907.742449 Sum of electronic and thermal Enthalpies= -4907.741505 Sum of electronic and thermal Free Energies= -4907.859336 Table S34. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC5Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010676 -2.586556 -0.007114 2 6 0 0.020581 -1.300110 0.006078 3 6 0 0.000000 0.000000 0.006396 4 6 0 -0.020581 1.300110 0.006078 5 6 0 -0.010676 2.586556 -0.007114 6 26 0 0.000000 -4.387833 0.003941 7 15 0 1.639080 -4.453394 -1.513493 8 15 0 1.651460 -4.306835 1.481688 9 6 0 -1.073577 -5.744810 1.204323 10 6 0 -1.934089 -4.676515 0.828640 11 6 0 -2.015791 -4.657612 -0.592372 12 6 0 -1.200791 -5.708554 -1.093866 13 6 0 -0.607560 -6.387830 0.018437 14 6 0 3.268838 -4.124469 -0.700670 15 6 0 1.926091 -6.008340 -2.415325 16 6 0 1.496514 -3.216080 -2.836918 17 6 0 3.061922 -3.471573 0.662460 18 6 0 1.346419 -3.386135 3.014089 19 6 0 2.330144 -5.902000 2.040332 20 1 0 -0.818706 -6.021318 2.220868 21 1 0 -2.412730 -3.978121 1.502538 22 1 0 -2.566526 -3.940375 -1.186310 23 1 0 -1.065810 -5.958863 -2.139103 24 1 0 0.041738 -7.253294 -0.027298 25 1 0 3.775469 -5.090426 -0.588537 26 1 0 3.901266 -3.515492 -1.353994 27 1 0 1.084924 -6.240423 -3.072531 28 1 0 2.825742 -5.926931 -3.032728 29 1 0 2.059077 -6.839615 -1.717961 30 1 0 2.316915 -3.314798 -3.553926 31 1 0 0.547883 -3.342999 -3.364737 32 1 0 1.510101 -2.214431 -2.400110 33 1 0 3.965569 -3.520693 1.279417 34 1 0 2.784441 -2.416401 0.555103 35 1 0 1.041724 -2.365620 2.770629 36 1 0 0.542359 -3.857357 3.585074 37 1 0 2.244396 -3.357290 3.638191 38 1 0 3.202531 -5.751516 2.683224 39 1 0 1.581755 -6.462846 2.605574 40 1 0 2.628415 -6.512960 1.183491 41 26 0 0.000000 4.387833 0.003941 42 15 0 -1.639080 4.453394 -1.513493 43 15 0 -1.651460 4.306835 1.481688 44 6 0 1.073577 5.744810 1.204323 45 6 0 1.934089 4.676515 0.828640 46 6 0 2.015791 4.657612 -0.592372 47 6 0 1.200791 5.708554 -1.093866 48 6 0 0.607560 6.387830 0.018437 49 6 0 -3.268838 4.124469 -0.700670 50 6 0 -1.926091 6.008340 -2.415325 51 6 0 -1.496514 3.216080 -2.836918 52 6 0 -3.061922 3.471573 0.662460 53 6 0 -1.346419 3.386135 3.014089 54 6 0 -2.330144 5.902000 2.040332 55 1 0 0.818706 6.021318 2.220868 56 1 0 2.412730 3.978121 1.502538 57 1 0 2.566526 3.940375 -1.186310 58 1 0 1.065810 5.958863 -2.139103 59 1 0 -0.041738 7.253294 -0.027298 60 1 0 -3.775469 5.090426 -0.588537 61 1 0 -3.901266 3.515492 -1.353994 62 1 0 -1.084924 6.240423 -3.072531 63 1 0 -2.825742 5.926931 -3.032728 64 1 0 -2.059077 6.839615 -1.717961 65 1 0 -2.316915 3.314798 -3.553926 66 1 0 -0.547883 3.342999 -3.364737 67 1 0 -1.510101 2.214431 -2.400110 68 1 0 -3.965569 3.520693 1.279417 69 1 0 -2.784441 2.416401 0.555103 70 1 0 -1.041724 2.365620 2.770629 71 1 0 -0.542359 3.857357 3.585074 72 1 0 -2.244396 3.357290 3.638191 73 1 0 -3.202531 5.751516 2.683224 74 1 0 -1.581755 6.462846 2.605574 75 1 0 -2.628415 6.512960 1.183491 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4945.840712 Sum of electronic and thermal Energies= -4945.797792 Sum of electronic and thermal Enthalpies= -4945.796847 Sum of electronic and thermal Free Energies= -4945.919218 Table S35. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC6Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348987 3.205366 -0.003071 2 6 0 0.225894 1.927881 -0.016359 3 6 0 0.072434 0.632648 -0.019525 4 6 0 -0.072434 -0.632648 -0.019525 5 6 0 -0.225894 -1.927881 -0.016359 6 6 0 -0.348987 -3.205366 -0.003071 7 26 0 0.483855 4.968600 -0.015547 8 15 0 2.090574 4.898701 1.534401 9 15 0 2.127615 4.785775 -1.490942 10 6 0 -0.483855 6.421118 -1.202613 11 6 0 -1.403438 5.393630 -0.862568 12 6 0 -1.511043 5.356575 0.563559 13 6 0 -0.651351 6.351588 1.094369 14 6 0 0.002405 7.010312 0.003040 15 6 0 3.699917 4.476048 0.720679 16 6 0 2.476320 6.418635 2.458958 17 6 0 1.865593 3.654928 2.839761 18 6 0 3.464784 3.851016 -0.652160 19 6 0 1.782193 3.891806 -3.030206 20 6 0 2.927299 6.330519 -2.030956 21 1 0 -0.194820 6.700252 -2.209147 22 1 0 -1.918085 4.743503 -1.557604 23 1 0 -2.117635 4.668008 1.136557 24 1 0 -0.517662 6.574403 2.145850 25 1 0 0.702523 7.833172 0.075454 26 1 0 4.264520 5.410764 0.620138 27 1 0 4.293474 3.823189 1.368299 28 1 0 1.647689 6.697498 3.113937 29 1 0 3.364170 6.269265 3.080704 30 1 0 2.668623 7.247998 1.773233 31 1 0 2.692542 3.683188 3.555378 32 1 0 0.929475 3.841309 3.372284 33 1 0 1.804730 2.660327 2.390969 34 1 0 4.380007 3.838995 -1.253892 35 1 0 3.115990 2.815390 -0.558144 36 1 0 1.388541 2.900174 -2.794640 37 1 0 1.030860 4.427635 -3.616025 38 1 0 2.686824 3.788611 -3.636613 39 1 0 3.796191 6.121139 -2.662071 40 1 0 2.229130 6.945975 -2.603597 41 1 0 3.255308 6.914504 -1.166158 42 26 0 -0.483855 -4.968600 -0.015547 43 15 0 -2.090574 -4.898701 1.534401 44 15 0 -2.127615 -4.785775 -1.490942 45 6 0 0.483855 -6.421118 -1.202613 46 6 0 1.403438 -5.393630 -0.862568 47 6 0 1.511043 -5.356575 0.563559 48 6 0 0.651351 -6.351588 1.094369 49 6 0 -0.002405 -7.010312 0.003040 50 6 0 -3.699917 -4.476048 0.720679 51 6 0 -2.476320 -6.418635 2.458958 52 6 0 -1.865593 -3.654928 2.839761 53 6 0 -3.464784 -3.851016 -0.652160 54 6 0 -1.782193 -3.891806 -3.030206 55 6 0 -2.927299 -6.330519 -2.030956 56 1 0 0.194820 -6.700252 -2.209147 57 1 0 1.918085 -4.743503 -1.557604 58 1 0 2.117635 -4.668008 1.136557 59 1 0 0.517662 -6.574403 2.145850 60 1 0 -0.702523 -7.833172 0.075454 61 1 0 -4.264520 -5.410764 0.620138 62 1 0 -4.293474 -3.823189 1.368299 63 1 0 -1.647689 -6.697498 3.113937 64 1 0 -3.364170 -6.269265 3.080704 65 1 0 -2.668623 -7.247998 1.773233 66 1 0 -2.692542 -3.683188 3.555378 67 1 0 -0.929475 -3.841309 3.372284 68 1 0 -1.804730 -2.660327 2.390969 69 1 0 -4.380007 -3.838995 -1.253892 70 1 0 -3.115990 -2.815390 -0.558144 71 1 0 -1.388541 -2.900174 -2.794640 72 1 0 -1.030860 -4.427635 -3.616025 73 1 0 -2.686824 -3.788611 -3.636613 74 1 0 -3.796191 -6.121139 -2.662071 75 1 0 -2.229130 -6.945975 -2.603597 76 1 0 -3.255308 -6.914504 -1.166158 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -4983.942356 Sum of electronic and thermal Energies= -4983.899799 Sum of electronic and thermal Enthalpies= -4983.898855 Sum of electronic and thermal Free Energies= -4984.018650 Table S36. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC7Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044683 -3.869406 -0.040012 2 6 0 0.052210 -2.586902 -0.034456 3 6 0 0.027819 -1.283795 -0.036213 4 6 0 0.000000 0.000000 -0.036213 5 6 0 -0.027819 1.283795 -0.036213 6 6 0 -0.052210 2.586902 -0.034456 7 6 0 -0.044683 3.869406 -0.040012 8 26 0 0.000000 -5.660913 -0.009876 9 15 0 1.665030 -5.773406 -1.492218 10 15 0 1.618634 -5.599495 1.502522 11 6 0 -1.127071 -6.991460 1.171795 12 6 0 -1.948422 -5.894843 0.789763 13 6 0 -2.010478 -5.868496 -0.633105 14 6 0 -1.221502 -6.942415 -1.127838 15 6 0 -0.664842 -7.643985 -0.009899 16 6 0 3.283608 -5.465154 -0.648312 17 6 0 1.941033 -7.344755 -2.369109 18 6 0 1.574789 -4.550041 -2.832898 19 6 0 3.060240 -4.796654 0.704961 20 6 0 1.297444 -4.661835 3.021111 21 6 0 2.258320 -7.201856 2.086686 22 1 0 -0.893034 -7.278365 2.190526 23 1 0 -2.415141 -5.184546 1.459735 24 1 0 -2.530652 -5.131998 -1.231147 25 1 0 -1.079518 -7.192287 -2.172328 26 1 0 -0.040636 -8.528045 -0.050276 27 1 0 3.771144 -6.438589 -0.517354 28 1 0 3.939746 -4.872352 -1.293027 29 1 0 1.104686 -7.572947 -3.033872 30 1 0 2.849819 -7.286031 -2.975575 31 1 0 2.051451 -8.168034 -1.658419 32 1 0 2.410038 -4.670247 -3.529195 33 1 0 0.636624 -4.667348 -3.381333 34 1 0 1.594305 -3.543179 -2.408545 35 1 0 3.950422 -4.855110 1.340397 36 1 0 2.804283 -3.737660 0.582757 37 1 0 1.016957 -3.637577 2.764874 38 1 0 0.471557 -5.113996 3.576204 39 1 0 2.181219 -4.645057 3.665527 40 1 0 3.119348 -7.061751 2.746984 41 1 0 1.488283 -7.745570 2.639495 42 1 0 2.564072 -7.824077 1.240578 43 26 0 0.000000 5.660913 -0.009876 44 15 0 -1.665030 5.773406 -1.492218 45 15 0 -1.618634 5.599495 1.502522 46 6 0 1.127071 6.991460 1.171795 47 6 0 1.948422 5.894843 0.789763 48 6 0 2.010478 5.868496 -0.633105 49 6 0 1.221502 6.942415 -1.127838 50 6 0 0.664842 7.643985 -0.009899 51 6 0 -3.283608 5.465154 -0.648312 52 6 0 -1.941033 7.344755 -2.369109 53 6 0 -1.574789 4.550041 -2.832898 54 6 0 -3.060240 4.796654 0.704961 55 6 0 -1.297444 4.661835 3.021111 56 6 0 -2.258320 7.201856 2.086686 57 1 0 0.893034 7.278365 2.190526 58 1 0 2.415141 5.184546 1.459735 59 1 0 2.530652 5.131998 -1.231147 60 1 0 1.079518 7.192287 -2.172328 61 1 0 0.040636 8.528045 -0.050276 62 1 0 -3.771144 6.438589 -0.517354 63 1 0 -3.939746 4.872352 -1.293027 64 1 0 -1.104686 7.572947 -3.033872 65 1 0 -2.849819 7.286031 -2.975575 66 1 0 -2.051451 8.168034 -1.658419 67 1 0 -2.410038 4.670247 -3.529195 68 1 0 -0.636624 4.667348 -3.381333 69 1 0 -1.594305 3.543179 -2.408545 70 1 0 -3.950422 4.855110 1.340397 71 1 0 -2.804283 3.737660 0.582757 72 1 0 -1.016957 3.637577 2.764874 73 1 0 -0.471557 5.113996 3.576204 74 1 0 -2.181219 4.645057 3.665527 75 1 0 -3.119348 7.061751 2.746984 76 1 0 -1.488283 7.745570 2.639495 77 1 0 -2.564072 7.824077 1.240578 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5022.004799 Sum of electronic and thermal Energies= -5021.959919 Sum of electronic and thermal Enthalpies= -5021.958975 Sum of electronic and thermal Free Energies= -5022.086276 Table S37. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC8Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373753 4.491766 -0.018421 2 6 0 0.288031 3.211110 -0.038264 3 6 0 0.172338 1.914549 -0.044895 4 6 0 0.060842 0.644632 -0.049381 5 6 0 -0.060842 -0.644632 -0.049381 6 6 0 -0.172338 -1.914549 -0.044895 7 6 0 -0.288031 -3.211110 -0.038264 8 6 0 -0.373753 -4.491766 -0.018421 9 26 0 0.482632 6.253473 -0.020248 10 15 0 2.071978 6.186869 1.543364 11 15 0 2.140374 6.089881 -1.479141 12 6 0 -0.482632 7.710671 -1.202697 13 6 0 -1.394825 6.666723 -0.892427 14 6 0 -1.524300 6.607697 0.531028 15 6 0 -0.684437 7.605227 1.089824 16 6 0 -0.023071 8.288849 0.018120 17 6 0 3.693348 5.775518 0.746327 18 6 0 2.439305 7.706849 2.476168 19 6 0 1.840148 4.939537 2.844306 20 6 0 3.476718 5.159259 -0.633605 21 6 0 1.816807 5.202860 -3.027504 22 6 0 2.935359 7.643017 -2.002894 23 1 0 -0.180602 8.007023 -2.200559 24 1 0 -1.890301 6.020278 -1.604438 25 1 0 -2.129909 5.902639 1.084190 26 1 0 -0.569444 7.813359 2.146473 27 1 0 0.665649 9.119076 0.113255 28 1 0 4.256173 6.712749 0.659365 29 1 0 4.280727 5.119685 1.396615 30 1 0 1.598462 7.983560 3.116374 31 1 0 3.316370 7.559131 3.113497 32 1 0 2.641695 8.537169 1.794429 33 1 0 2.659369 4.970116 3.568589 34 1 0 0.897643 5.120521 3.367349 35 1 0 1.788222 3.945266 2.393724 36 1 0 4.397951 5.157977 -1.226264 37 1 0 3.134838 4.120466 -0.550648 38 1 0 1.429082 4.206374 -2.802900 39 1 0 1.066257 5.736337 -3.616474 40 1 0 2.727619 5.110969 -3.626410 41 1 0 3.812222 7.443291 -2.626083 42 1 0 2.238699 8.256501 -2.579455 43 1 0 3.249999 8.224648 -1.131621 44 26 0 -0.482632 -6.253473 -0.020248 45 15 0 -2.071978 -6.186869 1.543364 46 15 0 -2.140374 -6.089881 -1.479141 47 6 0 0.482632 -7.710671 -1.202697 48 6 0 1.394825 -6.666723 -0.892427 49 6 0 1.524300 -6.607697 0.531028 50 6 0 0.684437 -7.605227 1.089824 51 6 0 0.023071 -8.288849 0.018120 52 6 0 -3.693348 -5.775518 0.746327 53 6 0 -2.439305 -7.706849 2.476168 54 6 0 -1.840148 -4.939537 2.844306 55 6 0 -3.476718 -5.159259 -0.633605 56 6 0 -1.816807 -5.202860 -3.027504 57 6 0 -2.935359 -7.643017 -2.002894 58 1 0 0.180602 -8.007023 -2.200559 59 1 0 1.890301 -6.020278 -1.604438 60 1 0 2.129909 -5.902639 1.084190 61 1 0 0.569444 -7.813359 2.146473 62 1 0 -0.665649 -9.119076 0.113255 63 1 0 -4.256173 -6.712749 0.659365 64 1 0 -4.280727 -5.119685 1.396615 65 1 0 -1.598462 -7.983560 3.116374 66 1 0 -3.316370 -7.559131 3.113497 67 1 0 -2.641695 -8.537169 1.794429 68 1 0 -2.659369 -4.970116 3.568589 69 1 0 -0.897643 -5.120521 3.367349 70 1 0 -1.788222 -3.945266 2.393724 71 1 0 -4.397951 -5.157977 -1.226264 72 1 0 -3.134838 -4.120466 -0.550648 73 1 0 -1.429082 -4.206374 -2.802900 74 1 0 -1.066257 -5.736337 -3.616474 75 1 0 -2.727619 -5.110969 -3.626410 76 1 0 -3.812222 -7.443291 -2.626083 77 1 0 -2.238699 -8.256501 -2.579455 78 1 0 -3.249999 -8.224648 -1.131621 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5060.100084 Sum of electronic and thermal Energies= -5060.055444 Sum of electronic and thermal Enthalpies= -5060.054500 Sum of electronic and thermal Free Energies= -5060.179632 Table S38. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC9Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -7.165058 -1.078826 -1.380822 2 15 0 -7.025778 -0.706259 1.594133 3 6 0 -7.034129 -2.613139 -0.352472 4 1 0 -8.053788 -2.983924 -0.193323 5 1 0 -6.501102 -3.393960 -0.903706 6 6 0 -6.366796 -2.304546 0.984691 7 1 0 -6.526386 -3.105499 1.714601 8 1 0 -5.285180 -2.173539 0.862886 9 6 0 -8.747199 -1.296355 -2.255470 10 1 0 -8.881466 -0.524825 -3.017207 11 1 0 -8.775590 -2.271192 -2.751697 12 1 0 -9.584702 -1.239195 -1.555175 13 6 0 -5.925974 -1.268433 -2.696530 14 1 0 -6.124347 -2.162146 -3.295656 15 1 0 -5.940805 -0.392758 -3.350522 16 1 0 -4.930339 -1.340229 -2.251882 17 6 0 -6.076089 -0.311078 3.087821 18 1 0 -5.026336 -0.163009 2.824036 19 1 0 -6.448602 0.612259 3.538898 20 1 0 -6.153886 -1.114655 3.826083 21 6 0 -8.692003 -1.107986 2.211151 22 1 0 -8.649091 -1.895342 2.969680 23 1 0 -9.159354 -0.227177 2.658369 24 1 0 -9.332753 -1.445859 1.391577 25 26 0 -6.902638 0.722838 -0.092708 26 6 0 -8.041745 1.929735 -1.370649 27 6 0 -6.893298 2.654666 -0.952079 28 1 0 -8.298127 1.691417 -2.395823 29 6 0 -8.804759 1.584418 -0.208845 30 6 0 -6.934431 2.763910 0.468083 31 1 0 -6.102922 3.021799 -1.593192 32 6 0 -8.114008 2.112249 0.922865 33 1 0 -9.749369 1.055160 -0.192763 34 1 0 -6.183191 3.230455 1.091826 35 1 0 -8.429939 2.030888 1.956521 36 6 0 -5.130782 0.491620 -0.079852 37 6 0 -3.858564 0.345162 -0.048920 38 6 0 -2.559442 0.231151 -0.031465 39 6 0 -1.285668 0.120489 -0.014539 40 6 0 -0.001618 0.013722 -0.000290 41 6 0 1.282343 -0.094275 0.012181 42 6 0 2.555913 -0.207979 0.022845 43 6 0 3.854608 -0.327420 0.033627 44 6 0 5.126060 -0.483426 0.038029 45 26 0 6.896009 -0.725563 0.078539 46 15 0 7.170346 0.723815 -1.594555 47 15 0 7.036784 1.056095 1.385858 48 6 0 8.094153 -1.852250 1.391171 49 6 0 6.909605 -2.582018 1.095679 50 6 0 6.871022 -2.803904 -0.311408 51 6 0 8.026216 -2.204865 -0.882608 52 6 0 8.790812 -1.606159 0.170040 53 6 0 7.061712 2.456535 -0.950989 54 6 0 8.749302 0.713215 -2.501289 55 6 0 5.925320 0.617325 -2.914135 56 6 0 6.392989 2.475160 0.420384 57 6 0 6.086637 1.030195 2.930382 58 6 0 8.708565 1.573241 1.892139 59 1 0 8.409648 -1.536658 2.378997 60 1 0 6.153634 -2.885517 1.808029 61 1 0 6.078250 -3.302992 -0.852785 62 1 0 8.285764 -2.212148 -1.934323 63 1 0 9.739920 -1.095112 0.066278 64 1 0 8.086532 2.840480 -0.880853 65 1 0 6.537976 3.095094 -1.669109 66 1 0 8.868396 -0.214173 -3.066416 67 1 0 8.786584 1.547823 -3.207970 68 1 0 9.590896 0.806407 -1.809721 69 1 0 6.130886 1.343494 -3.706219 70 1 0 5.924996 -0.387080 -3.345278 71 1 0 4.933485 0.804614 -2.495352 72 1 0 6.561866 3.422417 0.943768 73 1 0 5.309838 2.330610 0.331255 74 1 0 5.034733 0.836042 2.708144 75 1 0 6.450519 0.233500 3.584395 76 1 0 6.174584 1.982897 3.460957 77 1 0 8.675611 2.516726 2.445310 78 1 0 9.167912 0.816626 2.533171 79 1 0 9.350652 1.703014 1.016097 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5098.164661 Sum of electronic and thermal Energies= -5098.117838 Sum of electronic and thermal Enthalpies= -5098.116894 Sum of electronic and thermal Free Energies= -5098.249384 Table S39. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC10Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 7.785078 -1.502978 -0.908778 2 15 0 7.640415 1.517458 -0.878146 3 6 0 7.686490 -0.643321 -2.546735 4 1 0 8.715051 -0.516809 -2.905809 5 1 0 7.176982 -1.277204 -3.279273 6 6 0 7.007006 0.715911 -2.402107 7 1 0 7.170028 1.347069 -3.282420 8 1 0 5.923821 0.601915 -2.272512 9 6 0 9.360642 -2.410370 -1.009913 10 1 0 9.469958 -3.095524 -0.166006 11 1 0 9.402096 -2.998737 -1.931547 12 1 0 10.205155 -1.716139 -1.002404 13 6 0 6.535438 -2.820402 -0.979519 14 1 0 6.739035 -3.511344 -1.802895 15 1 0 6.531527 -3.379178 -0.040173 16 1 0 5.544427 -2.378817 -1.110897 17 6 0 6.667410 3.034115 -0.673385 18 1 0 5.621365 2.774620 -0.493944 19 1 0 7.030870 3.600548 0.187941 20 1 0 6.735955 3.669266 -1.561423 21 6 0 9.303041 2.105687 -1.335431 22 1 0 9.258609 2.769265 -2.204297 23 1 0 9.756757 2.655986 -0.507397 24 1 0 9.956463 1.260973 -1.572388 25 26 0 7.518775 -0.005271 0.721452 26 6 0 8.666528 -1.134532 2.074804 27 6 0 7.502775 -0.656013 2.729604 28 1 0 8.937386 -2.175961 1.951487 29 6 0 9.418157 -0.007969 1.608889 30 6 0 7.525312 0.773448 2.681181 31 1 0 6.718973 -1.264020 3.161237 32 6 0 8.709961 1.167234 2.003280 33 1 0 10.368160 -0.038702 1.090232 34 1 0 6.764882 1.435671 3.073458 35 1 0 9.015802 2.189246 1.811910 36 6 0 5.769538 -0.030393 0.496994 37 6 0 4.493263 -0.024172 0.358561 38 6 0 3.196863 -0.024708 0.252179 39 6 0 1.926175 -0.024012 0.146978 40 6 0 0.636632 -0.023980 0.051255 41 6 0 -0.635555 -0.024304 -0.044497 42 6 0 -4.492052 -0.027217 -0.353402 43 6 0 -5.768222 -0.034861 -0.492673 44 26 0 -7.516952 -0.015207 -0.721574 45 15 0 -7.785464 -1.490294 0.928865 46 15 0 -7.645133 1.529533 0.856330 47 6 0 -8.707189 1.136693 -2.022895 48 6 0 -7.519715 0.736235 -2.691915 49 6 0 -7.493855 -0.693721 -2.720408 50 6 0 -8.658333 -1.165758 -2.062190 51 6 0 -9.413828 -0.034497 -1.614147 52 6 0 -7.692623 -0.607666 2.554865 53 6 0 -9.359692 -2.398977 1.038643 54 6 0 -6.533649 -2.804298 1.021507 55 6 0 -7.014549 0.750364 2.393029 56 6 0 -6.674222 3.044862 0.632718 57 6 0 -9.310057 2.120965 1.300973 58 1 0 -9.015774 2.160565 -1.846430 59 1 0 -6.759709 1.394702 -3.091285 60 1 0 -6.707441 -1.305889 -3.141284 61 1 0 -8.927311 -2.205986 -1.925335 62 1 0 -10.365216 -0.060136 -1.097739 63 1 0 -8.722323 -0.477555 2.909370 64 1 0 -7.184238 -1.230520 3.297572 65 1 0 -9.465637 -3.096240 0.204288 66 1 0 -9.402494 -2.974294 1.968418 67 1 0 -10.205402 -1.706444 1.019172 68 1 0 -6.738387 -3.484196 1.853746 69 1 0 -6.525845 -3.375958 0.089974 70 1 0 -5.543870 -2.359028 1.149717 71 1 0 -7.180727 1.393570 3.263995 72 1 0 -5.930866 0.636031 2.267852 73 1 0 -5.627179 2.784714 0.460169 74 1 0 -7.036067 3.598058 -0.237857 75 1 0 -6.746584 3.692709 1.511237 76 1 0 -9.269172 2.797418 2.160044 77 1 0 -9.763041 2.657899 0.463802 78 1 0 -9.962185 1.278356 1.548843 79 6 0 -1.925082 -0.024977 -0.140452 80 6 0 -3.195725 -0.026573 -0.246133 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5136.255867 Sum of electronic and thermal Energies= -5136.209251 Sum of electronic and thermal Enthalpies= -5136.208307 Sum of electronic and thermal Free Energies= -5136.339121 Table S40. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC11Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 8.413291 1.394883 1.065481 2 15 0 8.294536 -1.584673 0.721000 3 6 0 8.271940 0.380498 2.608458 4 1 0 9.288645 0.229743 2.991246 5 1 0 7.727797 0.936179 3.378366 6 6 0 7.614540 -0.962784 2.305587 7 1 0 7.768173 -1.683785 3.115683 8 1 0 6.533825 -0.847118 2.161368 9 6 0 9.986904 2.282640 1.294183 10 1 0 10.126085 3.037426 0.516678 11 1 0 9.999388 2.788788 2.264186 12 1 0 10.829737 1.587458 1.254760 13 6 0 7.163706 2.704002 1.230439 14 1 0 7.348334 3.312633 2.120606 15 1 0 7.182732 3.349913 0.348879 16 1 0 6.170397 2.253164 1.295934 17 6 0 7.357088 -3.087761 0.331847 18 1 0 6.307644 -2.831347 0.169226 19 1 0 7.742111 -3.546486 -0.582480 20 1 0 7.429616 -3.816933 1.144054 21 6 0 9.958763 -2.189981 1.149818 22 1 0 9.909875 -2.936044 1.948554 23 1 0 10.436910 -2.649557 0.281128 24 1 0 10.593221 -1.362809 1.481214 25 26 0 8.182397 0.087086 -0.724026 26 6 0 9.326113 1.361202 -1.930151 27 6 0 8.189546 0.925943 -2.663553 28 1 0 9.571518 2.390896 -1.699735 29 6 0 10.094155 0.209349 -1.563139 30 6 0 8.243014 -0.495508 -2.756768 31 1 0 7.398874 1.556811 -3.047269 32 6 0 9.418819 -0.933395 -2.086762 33 1 0 11.032617 0.206564 -1.022684 34 1 0 7.502856 -1.130227 -3.225871 35 1 0 9.741824 -1.963461 -1.990072 36 6 0 6.410703 0.070074 -0.514581 37 6 0 5.138648 0.035874 -0.375946 38 6 0 3.837905 0.015605 -0.271710 39 6 0 2.566342 -0.003556 -0.168062 40 6 0 -5.141572 -0.062816 0.398680 41 6 0 -6.415316 -0.054753 0.529002 42 26 0 -8.188818 -0.072921 0.720704 43 15 0 -8.394494 1.597464 -0.740870 44 15 0 -8.296372 -1.386787 -1.056151 45 6 0 -9.438961 -1.361569 1.816990 46 6 0 -8.269876 -1.082859 2.577557 47 6 0 -8.214955 0.324675 2.796314 48 6 0 -9.344168 0.911814 2.164360 49 6 0 -10.108841 -0.130478 1.548062 50 6 0 -8.247413 0.944109 -2.467427 51 6 0 -9.959267 2.528414 -0.780347 52 6 0 -7.134809 2.900710 -0.607609 53 6 0 -7.600418 -0.437756 -2.461652 54 6 0 -7.367732 -2.943376 -0.999565 55 6 0 -9.959947 -1.873197 -1.618432 56 1 0 -9.761498 -2.345272 1.495824 57 1 0 -7.534567 -1.806283 2.904474 58 1 0 -7.428045 0.855078 3.315667 59 1 0 -9.586737 1.967493 2.160904 60 1 0 -11.041735 -0.013195 1.010863 61 1 0 -9.262104 0.888617 -2.879956 62 1 0 -7.694182 1.650767 -3.093771 63 1 0 -10.095954 3.100980 0.139982 64 1 0 -9.961855 3.230413 -1.619610 65 1 0 -10.808515 1.849445 -0.893431 66 1 0 -7.306651 3.688775 -1.346669 67 1 0 -7.159682 3.341037 0.392430 68 1 0 -6.143331 2.467337 -0.759889 69 1 0 -7.751354 -0.962729 -3.410968 70 1 0 -6.520292 -0.364835 -2.288093 71 1 0 -6.319002 -2.733715 -0.776267 72 1 0 -7.761920 -3.590301 -0.211717 73 1 0 -7.435034 -3.475477 -1.952998 74 1 0 -9.908149 -2.430277 -2.558607 75 1 0 -10.448898 -2.504967 -0.872652 76 1 0 -10.586088 -0.989127 -1.768960 77 6 0 -2.568141 -0.052496 0.206012 78 6 0 -3.840395 -0.058297 0.302555 79 6 0 1.279011 -0.019308 -0.071293 80 6 0 -0.000699 -0.032646 0.022088 81 6 0 -1.280364 -0.043562 0.114072 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5174.322241 Sum of electronic and thermal Energies= -5174.273354 Sum of electronic and thermal Enthalpies= -5174.272410 Sum of electronic and thermal Free Energies= -5174.410721 Table S41. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC12Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.030629 -1.524806 0.881195 2 15 0 -8.894317 1.493799 0.921515 3 6 0 -8.889318 -0.707191 2.537739 4 1 0 -9.907892 -0.594528 2.928528 5 1 0 -8.356939 -1.357321 3.239130 6 6 0 -8.219214 0.658287 2.409061 7 1 0 -8.361682 1.267146 3.308421 8 1 0 -7.139398 0.552190 2.248717 9 6 0 -10.601440 -2.438403 1.002577 10 1 0 -10.734497 -3.099104 0.142696 11 1 0 -10.614926 -3.053214 1.907630 12 1 0 -11.446809 -1.746132 1.039775 13 6 0 -7.778862 -2.842422 0.886041 14 1 0 -7.958693 -3.553219 1.697996 15 1 0 -7.801212 -3.378478 -0.066256 16 1 0 -6.784620 -2.403171 0.999713 17 6 0 -7.930529 3.018123 0.729093 18 1 0 -6.889376 2.766281 0.513752 19 1 0 -8.319197 3.605299 -0.107000 20 1 0 -7.975260 3.630293 1.634636 21 6 0 -10.545053 2.067132 1.437761 22 1 0 -10.477876 2.710825 2.319999 23 1 0 -11.022749 2.634879 0.635388 24 1 0 -11.189841 1.215454 1.673364 25 26 0 -8.811383 0.012011 -0.716506 26 6 0 -9.986984 -1.087863 -2.068258 27 6 0 -8.843635 -0.584436 -2.740416 28 1 0 -10.248165 -2.134068 -1.965935 29 6 0 -10.733245 0.021025 -1.553539 30 6 0 -8.873092 0.842934 -2.653283 31 1 0 -8.067610 -1.175659 -3.207967 32 6 0 -10.042159 1.210597 -1.934565 33 1 0 -11.669478 -0.029579 -1.011888 34 1 0 -8.127158 1.520241 -3.047661 35 1 0 -10.348683 2.225191 -1.707823 36 6 0 -7.057756 -0.015236 -0.532337 37 6 0 -5.779738 -0.009922 -0.412877 38 6 0 -4.482520 -0.010262 -0.323029 39 6 0 5.772254 -0.022073 0.373269 40 6 0 7.048664 -0.031549 0.508471 41 26 0 8.798929 -0.007847 0.722369 42 15 0 9.050444 -1.499450 -0.913370 43 15 0 8.909249 1.519283 -0.871790 44 6 0 10.001329 1.158590 1.998152 45 6 0 8.820821 0.765198 2.683683 46 6 0 8.796090 -0.664264 2.728123 47 6 0 9.954061 -1.143020 2.063106 48 6 0 10.704731 -0.016601 1.595298 49 6 0 8.943174 -0.635171 -2.548544 50 6 0 10.622792 -2.411090 -1.029152 51 6 0 7.797802 -2.814453 -0.981643 52 6 0 8.265835 0.724027 -2.395058 53 6 0 7.937027 3.035127 -0.656157 54 6 0 10.567989 2.110986 -1.339294 55 1 0 10.307328 2.180642 1.807042 56 1 0 8.064634 1.427642 3.083710 57 1 0 8.014188 -1.272109 3.163444 58 1 0 10.221797 -2.184654 1.934645 59 1 0 11.650955 -0.047510 1.069783 60 1 0 9.969740 -0.508440 -2.913270 61 1 0 8.428552 -1.266341 -3.279880 62 1 0 10.736490 -3.099032 -0.188097 63 1 0 10.655523 -2.996931 -1.952765 64 1 0 11.469327 -1.719254 -1.025966 65 1 0 7.993911 -3.502172 -1.809564 66 1 0 7.799366 -3.377362 -0.044731 67 1 0 6.806648 -2.370490 -1.103725 68 1 0 8.423411 1.358342 -3.274079 69 1 0 7.183473 0.610214 -2.258693 70 1 0 6.892830 2.774541 -0.467736 71 1 0 8.307728 3.600232 0.202987 72 1 0 7.996962 3.672007 -1.543585 73 1 0 10.516167 2.778089 -2.205012 74 1 0 11.027665 2.658238 -0.512517 75 1 0 11.220202 1.267806 -1.584818 76 6 0 3.204261 -0.018457 0.176798 77 6 0 4.475699 -0.021330 0.274389 78 6 0 -0.647307 -0.011182 -0.069580 79 6 0 0.641308 -0.012977 0.009557 80 6 0 1.914863 -0.015532 0.091776 81 6 0 -3.210579 -0.009729 -0.231815 82 6 0 -1.920976 -0.010103 -0.150031 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5212.408104 Sum of electronic and thermal Energies= -5212.358536 Sum of electronic and thermal Enthalpies= -5212.357592 Sum of electronic and thermal Free Energies= -5212.495944 Table S42. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC13Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -9.695980 1.434770 -1.009191 2 15 0 -9.554025 -1.556141 -0.792114 3 6 0 -9.535387 0.489207 -2.593748 4 1 0 -10.548312 0.347060 -2.989319 5 1 0 -8.991048 1.081736 -3.335630 6 6 0 -8.869219 -0.860917 -2.344332 7 1 0 -9.011105 -1.547499 -3.185876 8 1 0 -7.790479 -0.743192 -2.187624 9 6 0 -11.275576 2.318689 -1.211162 10 1 0 -11.424403 3.039699 -0.403918 11 1 0 -11.287792 2.864217 -2.159626 12 1 0 -12.112818 1.615644 -1.203974 13 6 0 -8.457434 2.761060 -1.110068 14 1 0 -8.640802 3.405121 -1.975214 15 1 0 -8.489184 3.368917 -0.202196 16 1 0 -7.459261 2.322815 -1.186354 17 6 0 -8.603058 -3.064909 -0.461533 18 1 0 -7.557985 -2.804206 -0.278649 19 1 0 -8.990219 -3.567254 0.428728 20 1 0 -8.660438 -3.758856 -1.305267 21 6 0 -11.208282 -2.160968 -1.259128 22 1 0 -11.145438 -2.877349 -2.083784 23 1 0 -11.689687 -2.655640 -0.411828 24 1 0 -11.847488 -1.328046 -1.566203 25 26 0 -9.467936 0.052756 0.721795 26 6 0 -10.629476 1.264448 1.974878 27 6 0 -9.488970 0.813408 2.692122 28 1 0 -10.885860 2.299720 1.785018 29 6 0 -11.383348 0.119666 1.559498 30 6 0 -9.525864 -0.611621 2.727493 31 1 0 -8.706653 1.437519 3.103188 32 6 0 -10.695205 -1.035539 2.037797 33 1 0 -12.320264 0.127893 1.016537 34 1 0 -8.779139 -1.256083 3.172542 35 1 0 -11.005477 -2.064668 1.898032 36 6 0 -7.697954 0.058710 0.524603 37 6 0 -6.424551 0.038856 0.398458 38 6 0 -5.122640 0.029856 0.309262 39 6 0 6.425583 -0.020625 -0.404556 40 6 0 7.699200 -0.017885 -0.530135 41 26 0 9.469596 -0.049402 -0.720831 42 15 0 9.691737 1.563859 0.798066 43 15 0 9.554189 -1.428318 1.005105 44 6 0 10.700483 -1.311612 -1.866995 45 6 0 9.532219 -0.990953 -2.612052 46 6 0 9.494175 0.424670 -2.779055 47 6 0 10.632824 0.973985 -2.130695 48 6 0 11.386784 -0.099560 -1.555965 49 6 0 9.531259 0.850657 2.499879 50 6 0 11.268465 2.472226 0.875308 51 6 0 8.449340 2.887491 0.710065 52 6 0 8.866291 -0.521671 2.442657 53 6 0 8.605016 -2.969623 0.889173 54 6 0 11.208023 -1.959524 1.555650 55 1 0 11.011288 -2.310248 -1.582278 56 1 0 8.786860 -1.692746 -2.962658 57 1 0 8.712220 0.983405 -3.275916 58 1 0 10.888039 2.025963 -2.088868 59 1 0 12.322736 -0.013516 -1.018131 60 1 0 10.544122 0.766415 2.911869 61 1 0 8.986081 1.541234 3.150786 62 1 0 11.416010 3.073681 -0.024748 63 1 0 11.277875 3.145172 1.738092 64 1 0 12.107824 1.777769 0.967229 65 1 0 8.630357 3.647846 1.475577 66 1 0 8.479887 3.361046 -0.274583 67 1 0 7.452373 2.461523 0.847305 68 1 0 9.007319 -1.082474 3.372885 69 1 0 7.787700 -0.428229 2.269332 70 1 0 7.559998 -2.738499 0.669822 71 1 0 8.994096 -3.592025 0.079211 72 1 0 8.661695 -3.537588 1.822421 73 1 0 11.144023 -2.553170 2.472557 74 1 0 11.691854 -2.567581 0.787185 75 1 0 11.845721 -1.090954 1.744212 76 6 0 3.852205 -0.013858 -0.229344 77 6 0 5.123563 -0.017080 -0.316706 78 6 0 0.000367 -0.000277 -0.004727 79 6 0 1.284181 -0.005473 -0.076933 80 6 0 2.562032 -0.010009 -0.151440 81 6 0 -3.851380 0.020333 0.221086 82 6 0 -2.561254 0.012465 0.142529 83 6 0 -1.283448 0.005657 0.067619 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5250.478318 Sum of electronic and thermal Energies= -5250.427419 Sum of electronic and thermal Enthalpies= -5250.426475 Sum of electronic and thermal Free Energies= -5250.569876 Table S43. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC14Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -10.309198 -1.522031 0.883229 2 15 0 -10.175879 1.494792 0.915020 3 6 0 -10.171899 -0.700512 2.538380 4 1 0 -11.191290 -0.587509 2.926976 5 1 0 -9.640126 -1.348255 3.242464 6 6 0 -9.502633 0.665142 2.406785 7 1 0 -9.647019 1.276868 3.303901 8 1 0 -8.422483 0.559168 2.248571 9 6 0 -11.879212 -2.437425 1.005171 10 1 0 -12.011725 -3.098311 0.145325 11 1 0 -11.892945 -3.051879 1.910488 12 1 0 -12.724863 -1.745431 1.041510 13 6 0 -9.056098 -2.838512 0.895697 14 1 0 -9.236425 -3.546171 1.710305 15 1 0 -9.075951 -3.378443 -0.054462 16 1 0 -8.062597 -2.397566 1.009317 17 6 0 -9.212728 3.019334 0.719767 18 1 0 -8.170917 2.767184 0.507945 19 1 0 -9.599488 3.602918 -0.119752 20 1 0 -9.259919 3.635004 1.622795 21 6 0 -11.827420 2.069588 1.428180 22 1 0 -11.762146 2.714322 2.309829 23 1 0 -12.303489 2.636304 0.624068 24 1 0 -12.472712 1.218093 1.663201 25 26 0 -10.091339 0.009144 -0.717512 26 6 0 -11.251535 -1.098770 -2.073806 27 6 0 -10.107860 -0.588272 -2.740222 28 1 0 -11.506334 -2.146635 -1.972114 29 6 0 -12.008315 0.005721 -1.564560 30 6 0 -10.146940 0.838886 -2.654201 31 1 0 -9.325175 -1.174686 -3.202677 32 6 0 -11.322565 1.199206 -1.942226 33 1 0 -12.947273 -0.050654 -1.028223 34 1 0 -9.403139 1.520792 -3.044679 35 1 0 -11.636390 2.211900 -1.716930 36 6 0 -8.337421 -0.015821 -0.530548 37 6 0 -7.060120 -0.008079 -0.408406 38 6 0 -5.762597 -0.006510 -0.322126 39 6 0 7.060178 -0.005784 0.413611 40 6 0 8.337976 -0.014609 0.530233 41 26 0 10.092163 0.005784 0.715181 42 15 0 10.304962 -1.518517 -0.892908 43 15 0 10.178303 1.498794 -0.910551 44 6 0 11.324249 1.188912 1.945340 45 6 0 10.149968 0.823448 2.656879 46 6 0 10.111852 -0.604232 2.734263 47 6 0 11.254984 -1.109850 2.063211 48 6 0 12.010255 -0.001922 1.559471 49 6 0 10.167662 -0.688957 -2.544069 50 6 0 11.872892 -2.436666 -1.021099 51 6 0 9.049070 -2.832296 -0.910095 52 6 0 9.501662 0.677558 -2.405427 53 6 0 9.218425 3.024364 -0.707352 54 6 0 11.830533 2.072599 -1.422543 55 1 0 11.637120 2.203177 1.725826 56 1 0 9.406256 1.502473 3.052496 57 1 0 9.330266 -1.193964 3.194368 58 1 0 11.510285 -2.156903 1.954688 59 1 0 12.948421 -0.054510 1.021358 60 1 0 11.186884 -0.576457 -2.933259 61 1 0 9.633663 -1.332236 -3.250557 62 1 0 12.004112 -3.103412 -0.165579 63 1 0 11.884939 -3.045347 -1.930333 64 1 0 12.720148 -1.746401 -1.053254 65 1 0 9.227089 -3.536624 -1.728086 66 1 0 9.068747 -3.376574 0.037593 67 1 0 8.056371 -2.388771 -1.020703 68 1 0 9.646439 1.293117 -3.299864 69 1 0 8.421443 0.573300 -2.246503 70 1 0 8.176311 2.773338 -0.495693 71 1 0 9.607121 3.603347 0.134443 72 1 0 9.266002 3.644055 -1.607612 73 1 0 11.765738 2.722227 -2.300628 74 1 0 12.308793 2.633863 -0.615912 75 1 0 12.473602 1.220915 -1.662884 76 6 0 4.490123 -0.003178 0.246464 77 6 0 5.762472 -0.004961 0.330223 78 6 0 0.637303 -0.001169 0.040056 79 6 0 1.925733 -0.001427 0.105519 80 6 0 3.200373 -0.002110 0.174605 81 6 0 -4.490438 -0.004294 -0.235513 82 6 0 -3.200797 -0.002824 -0.161712 83 6 0 -1.926231 -0.001834 -0.091288 84 6 0 -0.637834 -0.001297 -0.025165 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5288.564869 Sum of electronic and thermal Energies= -5288.514106 Sum of electronic and thermal Enthalpies= -5288.513162 Sum of electronic and thermal Free Energies= -5288.654738 Table S44. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC15Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 10.962998 -1.498698 -0.916557 2 15 0 10.825561 1.501129 -0.893343 3 6 0 10.799538 -0.656787 -2.558342 4 1 0 11.811804 -0.539725 -2.963810 5 1 0 10.254123 -1.295527 -3.260051 6 6 0 10.133532 0.706350 -2.394057 7 1 0 10.270258 1.336885 -3.279202 8 1 0 9.055658 0.598380 -2.224411 9 6 0 12.536424 -2.403518 -1.070112 10 1 0 12.683359 -3.075740 -0.221469 11 1 0 12.541913 -3.005231 -1.984047 12 1 0 13.378131 -1.706752 -1.107611 13 6 0 9.717097 -2.822157 -0.928458 14 1 0 9.893185 -3.521037 -1.751573 15 1 0 9.749286 -3.370989 0.016265 16 1 0 8.720896 -2.384131 -1.028403 17 6 0 9.873498 3.027037 -0.657289 18 1 0 8.830234 2.776936 -0.450699 19 1 0 10.265159 3.587510 0.195530 20 1 0 9.923801 3.664037 -1.545242 21 6 0 12.475826 2.077692 -1.408643 22 1 0 12.406924 2.739309 -2.277406 23 1 0 12.960935 2.626759 -0.597699 24 1 0 13.115033 1.227726 -1.664852 25 26 0 10.751458 -0.006120 0.720635 26 6 0 11.924596 -1.133715 2.039987 27 6 0 10.787465 -0.640684 2.734345 28 1 0 12.182323 -2.178385 1.914322 29 6 0 12.672790 -0.016240 1.547438 30 6 0 10.820734 0.784136 2.678548 31 1 0 10.009670 -1.239116 3.189797 32 6 0 11.984578 1.165667 1.955745 33 1 0 13.606201 -0.057125 0.999937 34 1 0 10.075444 1.454043 3.086886 35 1 0 12.291188 2.184505 1.748463 36 6 0 8.981628 -0.023196 0.538010 37 6 0 7.707405 -0.011890 0.422356 38 6 0 6.404901 -0.008097 0.340559 39 6 0 -7.709578 -0.006419 -0.431969 40 6 0 -8.984345 -0.020556 -0.541616 41 26 0 -10.754824 -0.011712 -0.717150 42 15 0 -10.951672 -1.493679 0.931068 43 15 0 -10.828360 1.506526 0.886685 44 6 0 -12.003596 1.144100 -1.952015 45 6 0 -10.838794 0.770655 -2.677550 46 6 0 -10.792540 -0.653985 -2.727927 47 6 0 -11.922442 -1.154880 -2.027362 48 6 0 -12.679243 -0.042302 -1.536553 49 6 0 -10.784208 -0.639831 2.566264 50 6 0 -12.520514 -2.404137 1.097482 51 6 0 -9.700025 -2.811687 0.946646 52 6 0 -10.125368 0.725235 2.389463 53 6 0 -9.884866 3.035140 0.634466 54 6 0 -12.478149 2.079688 1.407407 55 1 0 -12.318809 2.160834 -1.747502 56 1 0 -10.101295 1.445791 -3.091386 57 1 0 -10.010942 -1.246958 -3.183973 58 1 0 -12.170015 -2.201394 -1.896779 59 1 0 -13.610355 -0.089566 -0.985681 60 1 0 -11.795001 -0.524831 2.975973 61 1 0 -10.232278 -1.271084 3.269641 62 1 0 -12.669660 -3.079890 0.252012 63 1 0 -12.518505 -3.002431 2.013660 64 1 0 -13.364600 -1.710410 1.137177 65 1 0 -9.869785 -3.505723 1.775162 66 1 0 -9.733571 -3.367050 0.005798 67 1 0 -8.705345 -2.368720 1.039675 68 1 0 -10.260939 1.361107 3.270962 69 1 0 -9.047779 0.621120 2.215678 70 1 0 -8.841411 2.788747 0.424430 71 1 0 -10.283656 3.587216 -0.220567 72 1 0 -9.933949 3.678643 1.517801 73 1 0 -12.406493 2.748609 2.270357 74 1 0 -12.970956 2.620121 0.595323 75 1 0 -13.111994 1.229184 1.674829 76 6 0 -5.135984 0.002353 -0.274674 77 6 0 -6.406935 -0.001939 -0.353897 78 6 0 -1.281995 0.006068 -0.073354 79 6 0 -2.568171 0.006369 -0.137516 80 6 0 -3.844398 0.005000 -0.204713 81 6 0 5.134214 -0.003819 0.258512 82 6 0 3.842633 -0.000603 0.186390 83 6 0 2.566605 0.001790 0.117711 84 6 0 1.280331 0.003725 0.052792 85 6 0 -0.000740 0.005241 -0.010692 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5326.633528 Sum of electronic and thermal Energies= -5326.580554 Sum of electronic and thermal Enthalpies= -5326.579610 Sum of electronic and thermal Free Energies= -5326.728492 Table S45. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC16Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.826091 11.582317 -1.512238 2 15 0 -0.819783 11.460665 1.503208 3 6 0 -2.471380 11.444131 -0.670721 4 1 0 -2.861506 12.462969 -0.557779 5 1 0 -3.181546 10.907322 -1.307581 6 6 0 -2.321532 10.781661 0.696387 7 1 0 -3.210960 10.927717 1.318882 8 1 0 -2.162982 9.701294 0.593415 9 6 0 -0.963036 13.149705 -2.430467 10 1 0 -0.110340 13.283487 -3.100344 11 1 0 -1.874651 13.159192 -3.035648 12 1 0 -0.994839 13.996850 -1.740045 13 6 0 -0.853134 10.326325 -2.825956 14 1 0 -1.677941 10.502291 -3.522838 15 1 0 0.089518 10.347906 -3.378874 16 1 0 -0.957289 9.333482 -2.381183 17 6 0 -0.604683 10.504742 3.029809 18 1 0 -0.395129 9.461997 2.779572 19 1 0 0.242065 10.894723 3.600694 20 1 0 -1.499729 10.553848 3.656900 21 6 0 -1.328685 13.113888 2.077661 22 1 0 -2.202475 13.050511 2.733218 23 1 0 -0.518303 13.593382 2.632467 24 1 0 -1.574433 13.755160 1.226140 25 26 0 0.793026 11.372399 -0.001695 26 6 0 2.138002 12.521665 -1.132846 27 6 0 2.808250 11.380512 -0.621565 28 1 0 2.024810 12.768861 -2.181393 29 6 0 1.642779 13.287668 -0.028158 30 6 0 2.738228 11.429992 0.806112 31 1 0 3.262380 10.592546 -1.207414 32 6 0 2.032310 12.609623 1.165756 33 1 0 1.107350 14.227119 -0.085266 34 1 0 3.134861 10.690328 1.488973 35 1 0 1.818397 12.930885 2.178620 36 6 0 0.604683 9.617785 -0.017546 37 6 0 0.483362 8.340944 -0.004596 38 6 0 0.396328 7.043147 -0.001302 39 6 0 -0.483362 -8.340944 -0.004596 40 6 0 -0.604683 -9.617785 -0.017546 41 26 0 -0.793026 -11.372399 -0.001695 42 15 0 0.826091 -11.582317 -1.512238 43 15 0 0.819783 -11.460665 1.503208 44 6 0 -2.032310 -12.609623 1.165756 45 6 0 -2.738228 -11.429992 0.806112 46 6 0 -2.808250 -11.380512 -0.621565 47 6 0 -2.138002 -12.521665 -1.132846 48 6 0 -1.642779 -13.287668 -0.028158 49 6 0 2.471380 -11.444131 -0.670721 50 6 0 0.963036 -13.149705 -2.430467 51 6 0 0.853134 -10.326325 -2.825956 52 6 0 2.321532 -10.781661 0.696387 53 6 0 0.604683 -10.504742 3.029809 54 6 0 1.328685 -13.113888 2.077661 55 1 0 -1.818397 -12.930885 2.178620 56 1 0 -3.134861 -10.690328 1.488973 57 1 0 -3.262380 -10.592546 -1.207414 58 1 0 -2.024810 -12.768861 -2.181393 59 1 0 -1.107350 -14.227119 -0.085266 60 1 0 2.861506 -12.462969 -0.557779 61 1 0 3.181546 -10.907322 -1.307581 62 1 0 0.110340 -13.283487 -3.100344 63 1 0 1.874651 -13.159192 -3.035648 64 1 0 0.994839 -13.996850 -1.740045 65 1 0 1.677941 -10.502291 -3.522838 66 1 0 -0.089518 -10.347906 -3.378874 67 1 0 0.957289 -9.333482 -2.381183 68 1 0 3.210960 -10.927717 1.318882 69 1 0 2.162982 -9.701294 0.593415 70 1 0 0.395129 -9.461997 2.779572 71 1 0 -0.242065 -10.894723 3.600694 72 1 0 1.499729 -10.553848 3.656900 73 1 0 2.202475 -13.050511 2.733218 74 1 0 0.518303 -13.593382 2.632467 75 1 0 1.574433 -13.755160 1.226140 76 6 0 -0.308654 -5.771390 0.002880 77 6 0 -0.396328 -7.043147 -0.001302 78 6 0 -0.096257 -1.919376 0.009224 79 6 0 -0.162586 -3.207229 0.007836 80 6 0 -0.233859 -4.481785 0.005727 81 6 0 0.308654 5.771390 0.002880 82 6 0 0.233859 4.481785 0.005727 83 6 0 0.162586 3.207229 0.007836 84 6 0 0.096257 1.919376 0.009224 85 6 0 -0.031795 -0.643734 0.009930 86 6 0 0.031795 0.643734 0.009930 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5364.718472 Sum of electronic and thermal Energies= -5364.665630 Sum of electronic and thermal Enthalpies= -5364.664686 Sum of electronic and thermal Free Energies= -5364.810997 Table S46. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC17Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.842767 2.336881 12.100693 2 15 0 -1.020623 -0.659989 12.153143 3 6 0 -2.535212 1.598020 11.952483 4 1 0 -2.967096 1.575313 12.960369 5 1 0 -3.181023 2.245010 11.350633 6 6 0 -2.452318 0.185891 11.379701 7 1 0 -3.380455 -0.373852 11.537951 8 1 0 -2.257699 0.211096 10.300950 9 6 0 -0.963451 3.346387 13.612374 10 1 0 -0.071614 3.964632 13.739410 11 1 0 -1.831717 4.010250 13.559441 12 1 0 -1.067596 2.707154 14.493216 13 6 0 -0.743302 3.579059 10.777282 14 1 0 -1.521426 4.339592 10.891669 15 1 0 0.234976 4.066221 10.798135 16 1 0 -0.852891 3.087904 9.807208 17 6 0 -0.872358 -2.256587 11.304641 18 1 0 -0.629730 -2.088521 10.252704 19 1 0 -0.067097 -2.846480 11.750168 20 1 0 -1.802482 -2.828235 11.374580 21 6 0 -1.604571 -1.094572 13.824183 22 1 0 -2.512703 -1.703164 13.776954 23 1 0 -0.840398 -1.660739 14.362648 24 1 0 -1.818092 -0.190263 14.401558 25 26 0 0.691035 0.728612 12.019688 26 6 0 2.070153 1.840099 13.137396 27 6 0 2.742306 1.223960 12.048078 28 1 0 2.014346 2.906170 13.321755 29 6 0 1.491276 0.812873 13.950561 30 6 0 2.586393 -0.188326 12.176001 31 1 0 3.248251 1.735139 11.239875 32 6 0 1.824390 -0.438442 13.350471 33 1 0 0.936351 0.955005 14.869553 34 1 0 2.956410 -0.934122 11.484748 35 1 0 1.541968 -1.417199 13.720972 36 6 0 0.536492 0.645768 10.249994 37 6 0 0.431797 0.560466 8.977784 38 6 0 0.364328 0.479066 7.676957 39 6 0 -0.413262 -0.533025 -8.975296 40 6 0 -0.525628 -0.596775 -10.248109 41 26 0 -0.698497 -0.719348 -12.013778 42 15 0 1.034090 0.644546 -12.301865 43 15 0 0.810416 -2.330923 -11.969501 44 6 0 -2.001570 -1.882929 -13.182531 45 6 0 -2.702224 -1.384063 -12.049943 46 6 0 -2.665127 0.040997 -12.105187 47 6 0 -1.935979 0.416316 -13.265120 48 6 0 -1.514436 -0.775127 -13.939119 49 6 0 2.615529 -0.289664 -12.059372 50 6 0 1.261958 1.426483 -13.931445 51 6 0 1.123354 2.048033 -11.150139 52 6 0 2.355131 -1.593871 -11.310843 53 6 0 0.466202 -3.772879 -10.923859 54 6 0 1.301297 -3.047601 -13.571859 55 1 0 -1.859471 -2.930113 -13.423774 56 1 0 -3.156635 -1.978506 -11.268217 57 1 0 -3.083617 0.714931 -11.369552 58 1 0 -1.741097 1.432692 -13.585480 59 1 0 -0.961546 -0.827896 -14.868758 60 1 0 3.023829 -0.497544 -13.055826 61 1 0 3.351488 0.336012 -11.544797 62 1 0 0.458510 2.137678 -14.137420 63 1 0 2.211838 1.968716 -13.964861 64 1 0 1.264514 0.671449 -14.722214 65 1 0 1.994137 2.675958 -11.360895 66 1 0 0.218698 2.655681 -11.234811 67 1 0 1.182056 1.674895 -10.124655 68 1 0 3.197618 -2.288658 -11.396210 69 1 0 2.184110 -1.406269 -10.244184 70 1 0 0.267148 -3.441926 -9.901836 71 1 0 -0.418308 -4.300908 -11.289544 72 1 0 1.310546 -4.468492 -10.920883 73 1 0 2.123050 -3.759530 -13.448704 74 1 0 0.459724 -3.572003 -14.031460 75 1 0 1.619697 -2.260017 -14.261098 76 6 0 -0.262792 -0.383884 -6.406127 77 6 0 -0.338661 -0.456961 -7.674529 78 6 0 -0.137831 -0.232014 -3.842857 79 6 0 -0.198348 -0.307821 -5.115796 80 6 0 0.294080 0.399243 6.408625 81 6 0 0.234247 0.318296 5.118381 82 6 0 0.177259 0.238924 3.845485 83 6 0 0.124187 0.159012 2.559814 84 6 0 0.072768 0.080068 1.282770 85 6 0 -0.082141 -0.154576 -2.557133 86 6 0 -0.029226 -0.077054 -1.280076 87 6 0 0.022074 0.001266 0.001356 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5402.787948 Sum of electronic and thermal Energies= -5402.732922 Sum of electronic and thermal Enthalpies= -5402.731978 Sum of electronic and thermal Free Energies= -5402.886297 Table S47. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC18Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.376055 12.816109 -1.514861 2 15 0 -1.385549 12.677629 1.498996 3 6 0 -3.018913 12.590445 -0.687295 4 1 0 -3.460707 13.587834 -0.572638 5 1 0 -3.696208 12.021799 -1.332324 6 6 0 -2.846309 11.929563 0.677840 7 1 0 -3.746351 12.027986 1.294407 8 1 0 -2.633227 10.859005 0.570969 9 6 0 -1.586931 14.379151 -2.427036 10 1 0 -0.740994 14.555806 -3.095599 11 1 0 -2.497371 14.347765 -3.033285 12 1 0 -1.659282 15.221076 -1.733239 13 6 0 -1.330151 11.567985 -2.835793 14 1 0 -2.158013 11.705234 -3.537771 15 1 0 -0.385958 11.641177 -3.381666 16 1 0 -1.385889 10.568564 -2.397092 17 6 0 -1.134410 11.722308 3.020678 18 1 0 -0.869604 10.693664 2.764482 19 1 0 -0.313422 12.150602 3.601646 20 1 0 -2.035902 11.720612 3.640421 21 6 0 -1.980525 14.298735 2.082605 22 1 0 -2.850827 14.186346 2.736235 23 1 0 -1.196621 14.816086 2.641512 24 1 0 -2.257685 14.931501 1.234337 25 26 0 0.239287 12.680734 0.006507 26 6 0 1.526282 13.915246 -1.103128 27 6 0 2.251293 12.798283 -0.613408 28 1 0 1.400071 14.176149 -2.146870 29 6 0 0.994178 14.635118 0.014781 30 6 0 2.179324 12.817535 0.814907 31 1 0 2.743219 12.044777 -1.213896 32 6 0 1.416174 13.953836 1.196423 33 1 0 0.413371 15.548120 -0.025137 34 1 0 2.611098 12.084815 1.483768 35 1 0 1.187167 14.244926 2.215093 36 6 0 0.137420 10.918254 -0.019402 37 6 0 0.077117 9.637486 -0.011031 38 6 0 0.052778 8.336603 -0.010031 39 6 0 -0.077117 -9.637486 -0.011031 40 6 0 -0.137420 -10.918254 -0.019402 41 26 0 -0.239287 -12.680734 0.006507 42 15 0 1.376055 -12.816109 -1.514861 43 15 0 1.385549 -12.677629 1.498996 44 6 0 -1.416174 -13.953836 1.196423 45 6 0 -2.179324 -12.817535 0.814907 46 6 0 -2.251293 -12.798283 -0.613408 47 6 0 -1.526282 -13.915246 -1.103128 48 6 0 -0.994178 -14.635118 0.014781 49 6 0 3.018913 -12.590445 -0.687295 50 6 0 1.586931 -14.379151 -2.427036 51 6 0 1.330151 -11.567985 -2.835793 52 6 0 2.846309 -11.929563 0.677840 53 6 0 1.134410 -11.722308 3.020678 54 6 0 1.980525 -14.298735 2.082605 55 1 0 -1.187167 -14.244926 2.215093 56 1 0 -2.611098 -12.084815 1.483768 57 1 0 -2.743219 -12.044777 -1.213896 58 1 0 -1.400071 -14.176149 -2.146870 59 1 0 -0.413371 -15.548120 -0.025137 60 1 0 3.460707 -13.587834 -0.572638 61 1 0 3.696208 -12.021799 -1.332324 62 1 0 0.740994 -14.555806 -3.095599 63 1 0 2.497371 -14.347765 -3.033285 64 1 0 1.659282 -15.221076 -1.733239 65 1 0 2.158013 -11.705234 -3.537771 66 1 0 0.385958 -11.641177 -3.381666 67 1 0 1.385889 -10.568564 -2.397092 68 1 0 3.746351 -12.027986 1.294407 69 1 0 2.633227 -10.859005 0.570969 70 1 0 0.869604 -10.693664 2.764482 71 1 0 0.313422 -12.150602 3.601646 72 1 0 2.035902 -11.720612 3.640421 73 1 0 2.850827 -14.186346 2.736235 74 1 0 1.196621 -14.816086 2.641512 75 1 0 2.257685 -14.931501 1.234337 76 6 0 -0.026249 -7.062465 -0.007838 77 6 0 -0.052778 -8.336603 -0.010031 78 6 0 -0.000433 -3.204749 -0.006485 79 6 0 -0.003988 -4.494242 -0.006488 80 6 0 -0.013621 -5.770510 -0.006748 81 6 0 0.026249 7.062465 -0.007838 82 6 0 0.013621 5.770510 -0.006748 83 6 0 0.003988 4.494242 -0.006488 84 6 0 0.000433 3.204749 -0.006485 85 6 0 0.001097 -1.927325 -0.006625 86 6 0 -0.001097 1.927325 -0.006625 87 6 0 -0.000433 0.638936 -0.006686 88 6 0 0.000433 -0.638936 -0.006686 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5440.871614 Sum of electronic and thermal Energies= -5440.816716 Sum of electronic and thermal Enthalpies= -5440.815771 Sum of electronic and thermal Free Energies= -5440.967547 Table S48. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC19Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 13.500588 -1.512465 -0.909694 2 15 0 13.372479 1.487205 -0.919123 3 6 0 13.311373 -0.690068 -2.559203 4 1 0 14.316979 -0.582641 -2.983629 5 1 0 12.750921 -1.334652 -3.243558 6 6 0 12.654496 0.678249 -2.400456 7 1 0 12.780340 1.297738 -3.295009 8 1 0 11.578849 0.577306 -2.213223 9 6 0 15.070409 -2.421430 -1.080169 10 1 0 15.233396 -3.079933 -0.223667 11 1 0 15.058723 -3.037515 -1.984453 12 1 0 15.911235 -1.725495 -1.144168 13 6 0 12.254534 -2.835989 -0.888272 14 1 0 12.415069 -3.541894 -1.708606 15 1 0 12.303982 -3.376862 0.060325 16 1 0 11.256629 -2.398618 -0.973192 17 6 0 12.427549 3.018477 -0.686884 18 1 0 11.387679 2.772985 -0.458559 19 1 0 12.835175 3.588726 0.151940 20 1 0 12.463129 3.644279 -1.583511 21 6 0 15.014471 2.055880 -1.469988 22 1 0 14.931518 2.710106 -2.343171 23 1 0 15.515680 2.610485 -0.672668 24 1 0 15.646863 1.201985 -1.730173 25 26 0 13.321897 -0.000935 0.709910 26 6 0 14.498782 -1.120409 2.031985 27 6 0 13.372788 -0.607737 2.729831 28 1 0 14.745627 -2.169104 1.918219 29 6 0 15.252078 -0.016604 1.516286 30 6 0 13.417806 0.816378 2.653260 31 1 0 12.594514 -1.192816 3.201456 32 6 0 14.578254 1.176809 1.914343 33 1 0 16.179613 -0.073597 0.960290 34 1 0 12.682853 1.498648 3.059818 35 1 0 14.891257 2.189785 1.688652 36 6 0 11.551270 -0.016842 0.551512 37 6 0 10.276605 -0.003419 0.445578 38 6 0 8.973137 0.001852 0.377817 39 6 0 -10.275724 -0.008450 -0.442025 40 6 0 -11.550203 -0.023992 -0.549879 41 26 0 -13.320502 -0.011598 -0.712140 42 15 0 -13.501573 -1.499113 0.929305 43 15 0 -13.375617 1.500387 0.894553 44 6 0 -14.574895 1.147431 -1.936573 45 6 0 -13.412595 0.776836 -2.667512 46 6 0 -13.366613 -0.648224 -2.723038 47 6 0 -14.493833 -1.151227 -2.020160 48 6 0 -15.248896 -0.040404 -1.522432 49 6 0 -13.315833 -0.652217 2.566823 50 6 0 -15.071353 -2.406114 1.110361 51 6 0 -12.254950 -2.822274 0.929758 52 6 0 -12.659779 0.714163 2.389046 53 6 0 -12.431587 3.028919 0.641517 54 6 0 -15.019247 2.075591 1.433603 55 1 0 -14.888928 2.163452 -1.726493 56 1 0 -12.677141 1.453503 -3.082444 57 1 0 -12.586957 -1.239709 -3.184278 58 1 0 -14.740328 -2.198276 -1.891448 59 1 0 -16.177573 -0.089786 -0.967612 60 1 0 -14.322263 -0.539332 2.987861 61 1 0 -12.756095 -1.286161 3.261621 62 1 0 -15.232488 -3.077429 0.263508 63 1 0 -15.061117 -3.008621 2.023768 64 1 0 -15.912587 -1.709666 1.162376 65 1 0 -12.416616 -3.515968 1.760222 66 1 0 -12.302546 -3.377214 -0.010779 67 1 0 -11.257378 -2.383241 1.009871 68 1 0 -12.787829 1.346727 3.274083 69 1 0 -11.583706 0.611359 2.205325 70 1 0 -11.391055 2.781011 0.418890 71 1 0 -12.838053 3.586320 -0.206449 72 1 0 -12.469463 3.667891 1.528712 73 1 0 -14.938765 2.742658 2.297244 74 1 0 -15.519274 2.617932 0.627154 75 1 0 -15.651409 1.224995 1.704917 76 6 0 -7.702103 0.004691 -0.300810 77 6 0 -8.972353 -0.001958 -0.372516 78 6 0 -5.134374 0.013911 -0.184754 79 6 0 -6.408875 0.009828 -0.240915 80 6 0 7.702799 0.007443 0.307567 81 6 0 6.409513 0.011850 0.248898 82 6 0 5.134966 0.015323 0.193734 83 6 0 3.845792 0.017962 0.143481 84 6 0 -3.845230 0.017002 -0.133734 85 6 0 -2.567102 0.019194 -0.085672 86 6 0 2.567643 0.019794 0.095930 87 6 0 1.282085 0.020840 0.050194 88 6 0 0.000264 0.021097 0.005321 89 6 0 -1.281554 0.020553 -0.039654 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5478.941805 Sum of electronic and thermal Energies= -5478.884737 Sum of electronic and thermal Enthalpies= -5478.883793 Sum of electronic and thermal Free Energies= -5479.043006 Table S49. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC20Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.993386 -1.458780 14.125280 2 15 0 0.826508 1.549036 13.999606 3 6 0 2.590350 -0.534354 13.950518 4 1 0 2.996119 -0.399453 14.960591 5 1 0 3.320562 -1.134723 13.398687 6 6 0 2.355206 0.822042 13.290668 7 1 0 3.213366 1.490906 13.417829 8 1 0 2.179690 0.708824 12.213976 9 6 0 1.212642 -2.364891 15.690788 10 1 0 0.397219 -3.075476 15.845723 11 1 0 2.153069 -2.924306 15.680552 12 1 0 1.229403 -1.670937 16.535534 13 6 0 1.063746 -2.773599 12.871787 14 1 0 1.929179 -3.424093 13.029480 15 1 0 0.153251 -3.376835 12.916162 16 1 0 1.120042 -2.326583 11.876062 17 6 0 0.513265 3.060037 13.045438 18 1 0 0.295187 2.795632 12.007917 19 1 0 -0.353892 3.587254 13.451806 20 1 0 1.375224 3.733120 13.074142 21 6 0 1.339950 2.156272 15.640159 22 1 0 2.177566 2.855449 15.557072 23 1 0 0.511980 2.670726 16.134481 24 1 0 1.641666 1.320941 16.278905 25 26 0 -0.704828 -0.037258 13.948830 26 6 0 -1.967357 -1.237447 15.118972 27 6 0 -2.683299 -0.761278 13.990367 28 1 0 -1.794746 -2.278862 15.362224 29 6 0 -1.517513 -0.108876 15.878441 30 6 0 -2.687173 0.668049 14.040951 31 1 0 -3.119360 -1.369510 13.209188 32 6 0 -1.980284 1.063265 15.208739 33 1 0 -0.963306 -0.138461 16.808257 34 1 0 -3.131435 1.329752 13.309149 35 1 0 -1.813439 2.085783 15.527423 36 6 0 -0.547706 -0.046561 12.189160 37 6 0 -0.446124 -0.028968 10.911618 38 6 0 -0.378238 -0.022941 9.611817 39 6 0 0.446245 -0.028519 -10.911650 40 6 0 0.547736 -0.046167 -12.189198 41 26 0 0.704740 -0.036922 -13.948881 42 15 0 -0.992689 -1.459372 -14.125201 43 15 0 -0.827451 1.548569 -13.999561 44 6 0 1.979316 1.064123 -15.209269 45 6 0 2.686567 0.669840 -14.041381 46 6 0 2.683741 -0.759468 -13.990311 47 6 0 1.968062 -1.236563 -15.118689 48 6 0 1.517349 -0.108568 -15.878528 49 6 0 -2.590153 -0.535797 -13.950611 50 6 0 -1.211329 -2.365854 -15.690583 51 6 0 -1.062412 -2.774016 -12.871486 52 6 0 -2.355755 0.820685 -13.290670 53 6 0 -0.515029 3.059684 -13.045317 54 6 0 -1.341314 2.155568 -15.640071 55 1 0 1.811705 2.086410 -15.528296 56 1 0 3.130389 1.332123 -13.309838 57 1 0 3.120286 -1.367106 -13.208941 58 1 0 1.796164 -2.278185 -15.361556 59 1 0 0.963100 -0.138854 -16.808295 60 1 0 -2.995885 -0.401064 -14.960723 61 1 0 -3.320125 -1.136536 -13.398870 62 1 0 -0.395424 -3.075919 -15.845369 63 1 0 -2.151387 -2.925881 -15.680333 64 1 0 -1.228488 -1.672021 -16.535422 65 1 0 -1.927506 -3.424987 -13.029061 66 1 0 -0.151607 -3.376795 -12.915719 67 1 0 -1.118950 -2.326844 -11.875843 68 1 0 -3.214282 1.489085 -13.417798 69 1 0 -2.180196 0.707489 -12.213982 70 1 0 -0.296831 2.795334 -12.007806 71 1 0 0.351856 3.587387 -13.451637 72 1 0 -1.377346 3.732308 -13.074001 73 1 0 -2.179227 2.854377 -15.556906 74 1 0 -0.513629 2.670382 -16.134496 75 1 0 -1.642729 1.320090 -16.278769 76 6 0 0.308002 -0.015204 -8.339828 77 6 0 0.378404 -0.022461 -9.611845 78 6 0 0.148851 -0.002647 -4.485037 79 6 0 0.196868 -0.005763 -5.773859 80 6 0 0.250901 -0.010011 -7.048682 81 6 0 -0.307851 -0.015749 8.339798 82 6 0 -0.250720 -0.010538 7.048653 83 6 0 -0.196650 -0.006170 5.773832 84 6 0 -0.148599 -0.002907 4.485011 85 6 0 0.103991 -0.000197 -3.208548 86 6 0 -0.103566 -0.000381 3.208529 87 6 0 -0.061215 0.001395 1.920977 88 6 0 0.061845 0.001504 -1.920990 89 6 0 0.020757 0.002303 -0.643511 90 6 0 -0.020050 0.002283 0.643501 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5517.024564 Sum of electronic and thermal Energies= -5516.967585 Sum of electronic and thermal Enthalpies= -5516.966641 Sum of electronic and thermal Free Energies= -5517.124373 Table S50. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC21Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -14.773068 1.510759 -0.922203 2 15 0 -14.652713 -1.489075 -0.910929 3 6 0 -14.581432 0.676836 -2.565851 4 1 0 -15.586235 0.568980 -2.992141 5 1 0 -14.017529 1.315247 -3.253183 6 6 0 -13.928594 -0.692110 -2.395954 7 1 0 -14.053320 -1.317325 -3.286692 8 1 0 -12.853244 -0.592535 -2.206217 9 6 0 -16.339420 2.423754 -1.104680 10 1 0 -16.503084 3.088798 -0.253354 11 1 0 -16.322953 3.033361 -2.013288 12 1 0 -17.182216 1.729956 -1.166273 13 6 0 -13.523307 2.831050 -0.907249 14 1 0 -13.678605 3.530787 -1.733872 15 1 0 -13.574654 3.379674 0.036803 16 1 0 -12.526362 2.390086 -0.984691 17 6 0 -13.711072 -3.020599 -0.666257 18 1 0 -12.671781 -2.775152 -0.435178 19 1 0 -14.122831 -3.585167 0.174408 20 1 0 -13.743918 -3.651745 -1.559251 21 6 0 -16.293658 -2.059382 -1.463844 22 1 0 -16.208871 -2.720210 -2.331882 23 1 0 -16.798678 -2.607093 -0.664138 24 1 0 -16.923598 -1.206244 -1.732399 25 26 0 -14.605155 0.009801 0.706845 26 6 0 -15.781638 1.141527 2.018736 27 6 0 -14.658024 0.630974 2.721748 28 1 0 -16.025517 2.190048 1.897131 29 6 0 -16.536882 0.036149 1.509208 30 6 0 -14.706404 -0.793754 2.654730 31 1 0 -13.879156 1.217357 3.190752 32 6 0 -15.866641 -1.156194 1.916508 33 1 0 -17.463300 0.091721 0.951195 34 1 0 -13.973955 -1.475091 3.067304 35 1 0 -16.181639 -2.169902 1.696870 36 6 0 -12.834305 0.020545 0.553527 37 6 0 -11.559677 0.003743 0.450391 38 6 0 -10.255916 -0.004284 0.385543 39 6 0 11.559637 0.002768 -0.450407 40 6 0 12.834263 0.019631 -0.553555 41 26 0 14.605104 0.009088 -0.706917 42 15 0 14.772653 1.511849 0.920464 43 15 0 14.653264 -1.487965 0.912508 44 6 0 15.867325 -1.157743 -1.915107 45 6 0 14.706743 -0.797145 -2.653691 46 6 0 14.657367 0.627454 -2.722684 47 6 0 15.780681 1.139778 -2.020478 48 6 0 16.536762 0.035617 -1.509524 49 6 0 14.580668 0.679740 2.565019 50 6 0 16.339026 2.424960 1.102218 51 6 0 13.522992 2.832213 0.903745 52 6 0 13.928495 -0.689701 2.396503 53 6 0 13.712458 -3.020247 0.669378 54 6 0 16.294429 -2.056791 1.466287 55 1 0 16.183049 -2.170927 -1.694091 56 1 0 13.974746 -1.479572 -3.065270 57 1 0 13.878035 1.212638 -3.192412 58 1 0 16.023843 2.188638 -1.900355 59 1 0 17.463179 0.092607 -0.951652 60 1 0 15.585334 0.572832 2.991866 61 1 0 14.016197 1.318711 3.251361 62 1 0 16.503045 3.088819 0.250035 63 1 0 16.322333 3.035812 2.009986 64 1 0 17.181735 1.731165 1.165036 65 1 0 13.677935 3.532651 1.729840 66 1 0 13.574875 3.380031 -0.040747 67 1 0 12.525972 2.391400 0.981065 68 1 0 14.053326 -1.313860 3.287966 69 1 0 12.853144 -0.590827 2.206423 70 1 0 12.673035 -2.775593 0.438051 71 1 0 14.124521 -3.585424 -0.170728 72 1 0 13.745636 -3.650491 1.562996 73 1 0 16.209898 -2.716317 2.335339 74 1 0 16.799635 -2.605552 0.667417 75 1 0 16.924063 -1.203012 1.733515 76 6 0 8.985829 -0.013369 -0.317772 77 6 0 10.255877 -0.005286 -0.385542 78 6 0 6.418049 -0.025259 -0.209815 79 6 0 7.692018 -0.019895 -0.261996 80 6 0 -8.985867 -0.012418 0.317807 81 6 0 -7.692054 -0.019056 0.262081 82 6 0 -6.418084 -0.024530 0.209968 83 6 0 -5.128089 -0.028946 0.163279 84 6 0 5.128058 -0.029567 -0.163016 85 6 0 3.850811 -0.032829 -0.119341 86 6 0 -3.850838 -0.032345 0.119737 87 6 0 -2.564072 -0.034785 0.078617 88 6 0 2.564049 -0.035072 -0.078072 89 6 0 -1.283604 -0.036261 0.039120 90 6 0 -0.000010 -0.036776 0.000318 91 6 0 1.283584 -0.036379 -0.038511 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5555.095316 Sum of electronic and thermal Energies= -5555.036170 Sum of electronic and thermal Enthalpies= -5555.035226 Sum of electronic and thermal Free Energies= -5555.200165 Table S51. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC22Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 15.376379 -1.599046 -0.795239 2 15 0 15.273578 1.401295 -1.045791 3 6 0 15.165956 -0.906721 -2.502158 4 1 0 16.165349 -0.845493 -2.949893 5 1 0 14.587415 -1.596312 -3.125121 6 6 0 14.526875 0.478680 -2.445547 7 1 0 14.644438 1.020084 -3.390623 8 1 0 13.452744 0.406213 -2.236405 9 6 0 16.937591 -2.530772 -0.921089 10 1 0 17.114906 -3.115878 -0.015549 11 1 0 16.904907 -3.220327 -1.770130 12 1 0 17.780082 -1.847598 -1.059177 13 6 0 14.124066 -2.909532 -0.652133 14 1 0 14.260730 -3.673499 -1.423275 15 1 0 14.193831 -3.381342 0.331550 16 1 0 13.126109 -2.473374 -0.743403 17 6 0 14.339577 2.952383 -0.927600 18 1 0 13.304579 2.732898 -0.654414 19 1 0 14.768718 3.590303 -0.150419 20 1 0 14.355804 3.498440 -1.875434 21 6 0 16.908434 1.912879 -1.670316 22 1 0 16.813661 2.494732 -2.592201 23 1 0 17.426460 2.526840 -0.929127 24 1 0 17.531804 1.036481 -1.870761 25 26 0 15.238212 0.043876 0.690587 26 6 0 16.411924 -0.980115 2.094742 27 6 0 15.297641 -0.394450 2.749698 28 1 0 16.642354 -2.038327 2.068070 29 6 0 17.177263 0.064991 1.482412 30 6 0 15.362536 1.020492 2.551954 31 1 0 14.515844 -0.926215 3.275344 32 6 0 16.525186 1.298391 1.783166 33 1 0 18.099480 -0.053566 0.927327 34 1 0 14.642947 1.746551 2.906581 35 1 0 16.851718 2.283337 1.469642 36 6 0 13.475502 0.026425 0.558214 37 6 0 12.197453 0.037398 0.467862 38 6 0 10.896577 0.041530 0.410025 39 6 0 9.624519 0.046252 0.347097 40 6 0 8.332609 0.051198 0.296189 41 6 0 7.057908 0.056294 0.247632 42 6 0 5.768561 0.061371 0.204235 43 6 0 4.492216 0.066282 0.163083 44 6 0 3.204430 0.070250 0.123277 45 6 0 1.926931 0.073023 0.084395 46 6 0 0.640081 0.074467 0.045758 47 6 0 -0.637849 0.074402 0.006714 48 6 0 -1.924665 0.073034 -0.033138 49 6 0 -3.202110 0.070447 -0.074162 50 6 0 -4.489800 0.066405 -0.116888 51 6 0 -5.766021 0.060737 -0.162300 52 6 0 -7.055161 0.053972 -0.210814 53 6 0 -8.329613 0.046842 -0.265410 54 6 0 -9.621173 0.039170 -0.322495 55 6 0 -10.892841 0.030983 -0.391832 56 6 0 -12.193247 0.022330 -0.457183 57 6 0 -13.470487 0.004655 -0.556864 58 26 0 -15.231856 0.012243 -0.705587 59 15 0 -15.380795 -1.562819 0.851030 60 15 0 -15.287256 1.445428 0.967922 61 6 0 -17.163371 -0.009373 -1.515710 62 6 0 -15.186716 -0.795214 2.527227 63 6 0 -16.941710 -2.490974 1.004773 64 6 0 -14.125893 -2.876713 0.778438 65 6 0 -14.551212 0.588504 2.414636 66 6 0 -14.357004 2.993248 0.789929 67 6 0 -16.929636 1.978556 1.553424 68 6 0 -16.388778 -1.077946 -2.073312 69 6 0 -16.512517 1.211729 -1.865421 70 1 0 -18.090496 -0.106267 -0.964687 71 1 0 -16.190109 -0.717043 2.963356 72 1 0 -14.611667 -1.454483 3.185034 73 1 0 -17.110701 -3.115446 0.124214 74 1 0 -16.915348 -3.142920 1.883300 75 1 0 -17.786286 -1.803971 1.105897 76 1 0 -14.268508 -3.605320 1.582101 77 1 0 -14.186157 -3.393014 -0.183302 78 1 0 -13.129379 -2.435215 0.858699 79 1 0 -14.679049 1.171219 3.333389 80 1 0 -13.474926 0.509993 2.219063 81 1 0 -13.318900 2.765365 0.536188 82 1 0 -14.780915 3.594940 -0.018352 83 1 0 -14.383725 3.580544 1.712562 84 1 0 -16.845510 2.602073 2.448762 85 1 0 -17.442726 2.556467 0.780447 86 1 0 -17.551992 1.109968 1.787755 87 6 0 -15.270285 -0.518238 -2.743364 88 1 0 -16.615822 -2.134756 -2.001095 89 6 0 -15.341632 0.903959 -2.610015 90 1 0 -16.845179 2.208598 -1.599789 91 1 0 -14.481683 -1.070134 -3.237113 92 1 0 -14.621341 1.616098 -2.990578 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5593.177147 Sum of electronic and thermal Energies= -5593.118109 Sum of electronic and thermal Enthalpies= -5593.117165 Sum of electronic and thermal Free Energies= -5593.279958 Table S52. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC23Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -16.046346 1.475319 -0.978618 2 15 0 -15.929436 -1.521792 -0.850889 3 6 0 -15.849399 0.578666 -2.588452 4 1 0 -16.852737 0.455781 -3.014183 5 1 0 -15.281814 1.189301 -3.297675 6 6 0 -15.199422 -0.783802 -2.363412 7 1 0 -15.321949 -1.442799 -3.229793 8 1 0 -14.124599 -0.678383 -2.173828 9 6 0 -17.611025 2.382211 -1.202848 10 1 0 -17.777224 3.079803 -0.378445 11 1 0 -17.590562 2.956155 -2.134332 12 1 0 -18.454285 1.687230 -1.240514 13 6 0 -14.795713 2.794611 -1.010741 14 1 0 -14.946439 3.461122 -1.865208 15 1 0 -14.851036 3.380233 -0.089384 16 1 0 -13.798776 2.350231 -1.065642 17 6 0 -14.989102 -3.043149 -0.544620 18 1 0 -13.950610 -2.788870 -0.319483 19 1 0 -15.403778 -3.574858 0.315815 20 1 0 -15.018838 -3.708303 -1.412711 21 6 0 -17.568412 -2.113328 -1.387688 22 1 0 -17.480800 -2.806474 -2.229870 23 1 0 -18.075953 -2.630511 -0.569440 24 1 0 -18.197580 -1.271014 -1.690147 25 26 0 -15.887072 0.038492 0.706522 26 6 0 -17.065805 1.221694 1.969963 27 6 0 -15.943653 0.739021 2.694531 28 1 0 -17.308859 2.264685 1.806237 29 6 0 -17.820563 0.097373 1.502902 30 6 0 -15.992494 -0.687445 2.683689 31 1 0 -15.165511 1.343260 3.141554 32 6 0 -17.151523 -1.078221 1.958203 33 1 0 -18.745757 0.131182 0.941112 34 1 0 -15.261220 -1.352246 3.124357 35 1 0 -17.466429 -2.099711 1.777947 36 6 0 -14.115872 0.042067 0.557753 37 6 0 -12.841348 0.020648 0.456964 38 6 0 -11.537363 0.009777 0.393496 39 6 0 12.844565 -0.013606 -0.466264 40 6 0 14.119719 -0.002824 -0.560564 41 26 0 15.891939 -0.023225 -0.695656 42 15 0 16.043561 1.553906 0.859876 43 15 0 15.917650 -1.442684 0.991493 44 6 0 17.163038 -1.246763 -1.835733 45 6 0 16.010021 -0.919199 -2.601026 46 6 0 15.964173 0.500947 -2.736662 47 6 0 17.082031 1.043482 -2.048719 48 6 0 17.831162 -0.036898 -1.479847 49 6 0 15.832483 0.800654 2.539823 50 6 0 17.609273 2.473203 1.015916 51 6 0 14.796616 2.873913 0.768377 52 6 0 15.179339 -0.574303 2.428955 53 6 0 14.974690 -2.982421 0.811055 54 6 0 17.550581 -1.989798 1.590353 55 1 0 17.474549 -2.249056 -1.564701 56 1 0 15.280560 -1.618887 -2.987339 57 1 0 15.190439 1.064953 -3.240316 58 1 0 17.325995 2.096452 -1.974875 59 1 0 18.752406 0.044468 -0.916451 60 1 0 16.832461 0.712215 2.981724 61 1 0 15.262188 1.472058 3.189439 62 1 0 17.783681 3.095476 0.134865 63 1 0 17.583679 3.126602 1.893361 64 1 0 18.450125 1.782218 1.120754 65 1 0 14.943723 3.612035 1.562482 66 1 0 14.859606 3.376869 -0.200105 67 1 0 13.798022 2.438432 0.855173 68 1 0 15.293597 -1.156084 3.350034 69 1 0 14.106217 -0.482725 2.223239 70 1 0 13.938910 -2.746041 0.555928 71 1 0 15.394602 -3.588101 0.003668 72 1 0 14.995242 -3.569494 1.733990 73 1 0 17.454069 -2.608667 2.487630 74 1 0 18.063495 -2.575670 0.823378 75 1 0 18.179526 -1.126130 1.825625 76 6 0 10.270235 -0.022793 -0.347129 77 6 0 11.540254 -0.018057 -0.409004 78 6 0 7.702270 -0.030513 -0.248649 79 6 0 8.975837 -0.027029 -0.296537 80 6 0 -10.267653 -0.001171 0.326357 81 6 0 -8.973465 -0.010001 0.271169 82 6 0 -7.700070 -0.017453 0.219341 83 6 0 -6.409477 -0.023615 0.173063 84 6 0 6.411550 -0.033508 -0.205723 85 6 0 5.135011 -0.035852 -0.165519 86 6 0 -5.133036 -0.028655 0.130115 87 6 0 -3.845423 -0.032643 0.089965 88 6 0 3.847327 -0.037633 -0.127558 89 6 0 1.283071 -0.039162 -0.055491 90 6 0 2.567873 -0.038757 -0.091116 91 6 0 -2.566016 -0.035619 0.052025 92 6 0 -1.281243 -0.037688 0.015393 93 6 0 0.000910 -0.038842 -0.020162 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5631.248437 Sum of electronic and thermal Energies= -5631.187230 Sum of electronic and thermal Enthalpies= -5631.186286 Sum of electronic and thermal Free Energies= -5631.356304 Table S53. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC24Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -16.673064 -1.461950 1.000736 2 15 0 -16.551287 1.543740 0.835836 3 6 0 -16.478067 -0.540914 2.597658 4 1 0 -17.482828 -0.408478 3.017298 5 1 0 -15.915338 -1.141799 3.319114 6 6 0 -15.823810 0.817148 2.356237 7 1 0 -15.942344 1.485081 3.216388 8 1 0 -14.749091 0.706014 2.167942 9 6 0 -18.235820 -2.368688 1.239494 10 1 0 -18.400477 -3.078734 0.425449 11 1 0 -18.214419 -2.928652 2.179438 12 1 0 -19.080329 -1.674711 1.266390 13 6 0 -15.420147 -2.778487 1.054795 14 1 0 -15.567393 -3.429666 1.921596 15 1 0 -15.476748 -3.380759 0.144294 16 1 0 -14.423351 -2.332431 1.098494 17 6 0 -15.600702 3.055558 0.514035 18 1 0 -14.566160 2.790775 0.282513 19 1 0 -16.017466 3.584585 -0.347090 20 1 0 -15.618189 3.727030 1.377592 21 6 0 -18.185072 2.152045 1.370459 22 1 0 -18.091390 2.853046 2.205472 23 1 0 -18.690714 2.664280 0.547908 24 1 0 -18.819269 1.316882 1.682198 25 26 0 -16.519268 -0.039732 -0.696118 26 6 0 -17.699844 -1.239374 -1.948332 27 6 0 -16.576694 -0.763936 -2.673387 28 1 0 -17.942044 -2.280702 -1.773467 29 6 0 -18.455189 -0.110564 -1.492250 30 6 0 -16.626372 0.665426 -2.676685 31 1 0 -15.799286 -1.372573 -3.115590 32 6 0 -17.788090 1.061222 -1.959985 33 1 0 -19.380537 -0.139698 -0.930546 34 1 0 -15.897482 1.326692 -3.126351 35 1 0 -18.104445 2.083954 -1.789809 36 6 0 -14.756142 -0.047606 -0.554823 37 6 0 -13.478949 -0.028784 -0.461073 38 6 0 -12.177847 -0.021429 -0.400411 39 6 0 13.478793 -0.027648 0.460747 40 6 0 14.755969 -0.046570 0.554698 41 26 0 16.519050 -0.038709 0.696559 42 15 0 16.673367 -1.463616 -0.997982 43 15 0 16.551680 1.542319 -0.837904 44 6 0 17.787679 1.064157 1.959009 45 6 0 16.625627 0.669808 2.675957 46 6 0 16.575655 -0.759555 2.675061 47 6 0 17.698959 -1.236444 1.951190 48 6 0 18.454696 -0.108544 1.493479 49 6 0 16.479085 -0.545087 -2.596432 50 6 0 18.236129 -2.370878 -1.234688 51 6 0 15.420310 -2.780088 -1.050450 52 6 0 15.824720 0.813355 -2.357411 53 6 0 15.601119 3.054714 -0.518771 54 6 0 18.185687 2.149685 -1.372914 55 1 0 18.104285 2.086541 1.787204 56 1 0 15.896721 1.331987 3.124251 57 1 0 15.797970 -1.367288 3.118017 58 1 0 17.941022 -2.278108 1.778166 59 1 0 19.380241 -0.138810 0.932158 60 1 0 17.484032 -0.413290 -3.015834 61 1 0 15.916679 -1.147087 -3.317207 62 1 0 18.400402 -3.079642 -0.419449 63 1 0 18.215063 -2.932333 -2.173749 64 1 0 19.080704 -1.677011 -1.262347 65 1 0 15.567832 -3.432702 -1.916125 66 1 0 15.476423 -3.380882 -0.138943 67 1 0 14.423597 -2.333958 -1.095303 68 1 0 15.943571 1.479919 -3.218578 69 1 0 14.749933 0.702505 -2.169334 70 1 0 14.566469 2.790398 -0.287195 71 1 0 16.017650 3.585009 0.341686 72 1 0 15.618973 3.724865 -1.383346 73 1 0 18.092343 2.849251 -2.209168 74 1 0 18.690997 2.663334 -0.551040 75 1 0 18.820010 1.313988 -1.682954 76 6 0 10.906186 -0.011691 0.335394 77 6 0 12.177700 -0.020270 0.399924 78 6 0 7.050067 0.005129 0.192589 79 6 0 8.339682 0.000539 0.235107 80 6 0 9.614019 -0.005088 0.283741 81 6 0 -10.906325 -0.012720 -0.336042 82 6 0 -9.614152 -0.005887 -0.284557 83 6 0 -8.339812 -0.000057 -0.236063 84 6 0 -7.050191 0.004682 -0.193727 85 6 0 5.773928 0.009095 0.152689 86 6 0 -5.774045 0.008649 -0.154036 87 6 0 -4.486021 0.011798 -0.117345 88 6 0 4.485907 0.012340 0.115881 89 6 0 -3.208527 0.014144 -0.082605 90 6 0 3.208412 0.014675 0.081174 91 6 0 1.921453 0.016108 0.047902 92 6 0 0.643242 0.016785 0.015473 93 6 0 -0.643361 0.016691 -0.016782 94 6 0 -1.921571 0.015762 -0.049238 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5669.329546 Sum of electronic and thermal Energies= -5669.268427 Sum of electronic and thermal Enthalpies= -5669.267483 Sum of electronic and thermal Free Energies= -5669.435909 Table S54. The theoretical Cartesian coordinates (in angstrom) and thermodynamic data for the structure [FeC25Fe]2+ in triplet in gas phase. Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -17.326250 -1.551387 0.852840 2 15 0 -17.184215 1.443531 1.007570 3 6 0 -17.106400 -0.812227 2.538033 4 1 0 -18.104796 -0.721030 2.983022 5 1 0 -16.538516 -1.491774 3.181307 6 6 0 -16.445469 0.559611 2.435477 7 1 0 -16.552489 1.134814 3.361564 8 1 0 -15.373735 0.463177 2.224688 9 6 0 -18.894257 -2.467131 1.008621 10 1 0 -19.073335 -3.083437 0.124303 11 1 0 -18.867873 -3.126021 1.881945 12 1 0 -19.732672 -1.774223 1.120285 13 6 0 -16.084270 -2.875213 0.747764 14 1 0 -16.230812 -3.618349 1.537306 15 1 0 -16.152589 -3.371149 -0.223981 16 1 0 -15.083849 -2.443712 0.833595 17 6 0 -16.231557 2.978409 0.835694 18 1 0 -15.198699 2.736850 0.573590 19 1 0 -16.650997 3.593568 0.035234 20 1 0 -16.243587 3.558043 1.763484 21 6 0 -18.810491 1.997501 1.618618 22 1 0 -18.705614 2.608586 2.520300 23 1 0 -19.322797 2.592927 0.858603 24 1 0 -19.444369 1.136333 1.849856 25 26 0 -17.175887 0.037355 -0.689804 26 6 0 -18.378914 -1.011563 -2.045358 27 6 0 -17.260508 -0.471103 -2.733899 28 1 0 -18.629208 -2.063500 -1.978233 29 6 0 -19.118524 0.069131 -1.464771 30 6 0 -17.296530 0.948406 -2.587176 31 1 0 -16.492712 -1.036234 -3.245319 32 6 0 -18.444070 1.277394 -1.814383 33 1 0 -20.037793 -0.010673 -0.897927 34 1 0 -16.564336 1.646358 -2.971435 35 1 0 -18.747815 2.279549 -1.534125 36 6 0 -15.403058 0.006867 -0.563303 37 6 0 -14.127805 0.011103 -0.473045 38 6 0 -12.823137 0.009986 -0.419302 39 6 0 14.124986 -0.036407 0.464662 40 6 0 15.399692 -0.052612 0.561059 41 26 0 17.171620 -0.040281 0.701876 42 15 0 17.329861 -1.449146 -1.005438 43 15 0 17.194299 1.544495 -0.829779 44 6 0 18.436042 1.063269 1.964930 45 6 0 17.281465 0.656522 2.688702 46 6 0 17.239084 -0.770329 2.678215 47 6 0 18.360586 -1.236911 1.942307 48 6 0 19.108604 -0.102219 1.489402 49 6 0 17.118089 -0.528796 -2.600172 50 6 0 18.899005 -2.342358 -1.253400 51 6 0 16.087923 -2.776332 -1.052242 52 6 0 16.461065 0.825948 -2.350259 53 6 0 16.245042 3.054397 -0.494989 54 6 0 18.825782 2.156826 -1.366755 55 1 0 18.745535 2.088772 1.798559 56 1 0 16.549060 1.311319 3.142282 57 1 0 16.465371 -1.384760 3.118983 58 1 0 18.607547 -2.276233 1.761811 59 1 0 20.031714 -0.123352 0.923566 60 1 0 18.118287 -0.392970 -3.029396 61 1 0 16.550313 -1.131770 -3.315796 62 1 0 19.075250 -3.050771 -0.440370 63 1 0 18.876389 -2.902718 -2.193088 64 1 0 19.737349 -1.641178 -1.286101 65 1 0 16.237453 -3.427536 -1.918652 66 1 0 16.152994 -3.376797 -0.141108 67 1 0 15.087729 -2.337782 -1.093220 68 1 0 16.574957 1.499252 -3.206784 69 1 0 15.387922 0.710860 -2.156796 70 1 0 15.209886 2.789048 -0.267208 71 1 0 16.661335 3.575952 0.370893 72 1 0 16.264431 3.732867 -1.353029 73 1 0 18.728264 2.862980 -2.196983 74 1 0 19.334497 2.664190 -0.543084 75 1 0 19.459160 1.324101 -1.686539 76 6 0 11.551035 -0.022856 0.340418 77 6 0 12.820598 -0.030143 0.404775 78 6 0 8.983388 -0.012349 0.238044 79 6 0 10.256392 -0.017190 0.287725 80 6 0 -11.553290 0.009769 -0.360230 81 6 0 -10.258453 0.009699 -0.312263 82 6 0 -8.985283 0.009433 -0.266706 83 6 0 -7.693976 0.009267 -0.226029 84 6 0 7.692203 -0.008306 0.193784 85 6 0 6.416384 -0.004909 0.152759 86 6 0 -6.418059 0.008931 -0.187976 87 6 0 -5.129610 0.008511 -0.152239 88 6 0 5.128009 -0.002078 0.114532 89 6 0 3.849440 0.000279 0.078638 90 6 0 -3.850984 0.007930 -0.118306 91 6 0 -2.565227 0.007228 -0.085392 92 6 0 -1.284116 0.006391 -0.053202 93 6 0 2.563721 0.002286 0.044245 94 6 0 1.282636 0.003965 0.011205 95 6 0 -0.000737 0.005322 -0.021173 --------------------------------------------------------------------- Sum of electronic and zero-point Energies= -5707.401326 Sum of electronic and thermal Energies= -5707.338030 Sum of electronic and thermal Enthalpies= -5707.337086 Sum of electronic and thermal Free Energies= -5707.512716