################################################## # # # This file contains the Gibbs free energies # # of all calculated compunds. # # All enerrgies are given in Hartree. # # # ################################################## # ===================================== # [M(CO)4HX]^n and [M(CO)4HX]^(n-1) # PBE0 def2-TZVP COSMO-RS # ===================================== feco4_cis-bch32_-1 -1821.2929377747 feco4_cis-bch32_h_0 -1821.7406766323 ruco4_cis-bch32_-1 -652.7377357944 ruco4_cis-bch32_h_0 -653.1854651886 osco4_cis-bch32_-1 -648.5424838333 osco4_cis-bch32_h_0 -648.9977867546 feco4_cis-boch22_-1 -1970.5559947214 feco4_cis-boch22_h_0 -1970.9985242407 ruco4_cis-boch22_-1 -802.0014109987 ruco4_cis-boch22_h_0 -802.4527300317 osco4_cis-boch22_-1 -797.8072247900 osco4_cis-boch22_h_0 -798.2624348023 feco4_cis-br_h_0 -4291.1616038336 feco4_cis-br_-1 -4290.7348634101 ruco4_cis-br_h_0 -3122.6202925590 ruco4_cis-br_-1 -3122.1821628188 osco4_cis-br_h_0 -3118.4303599741 osco4_cis-br_-1 -3117.9853703189 feco4_cis-ch3_-1 -1756.5915686559 feco4_cis-ch3_h_0 -1757.0353373390 ruco4_cis-ch3_-1 -588.0402395036 ruco4_cis-ch3_h_0 -588.4927514675 osco4_cis-ch3_-1 -583.8474372256 osco4_cis-ch3_h_0 -584.3049764144 feco4_cis-cl_-1 -2176.8897218609 feco4_cis-cl_h_0 -2177.3172555836 ruco4_cis-cl_-1 -1008.3374012088 ruco4_cis-cl_h_0 -1008.7761055175 osco4_cis-cl_-1 -1004.1410932866 osco4_cis-cl_h_0 -1004.5869025362 feco4_cis-cn_-1 -1809.5603639042 feco4_cis-cn_h_0 -1809.9820377018 ruco4_cis-cn_-1 -641.0075508539 ruco4_cis-cn_h_0 -641.4411130044 osco4_cis-cn_-1 -636.8139967010 osco4_cis-cn_h_0 -637.2536876061 feco4_cis-co_0 -1829.8974066988 feco4_cis-co_h_+1 -1830.2833148182 ruco4_cis-co_0 -661.3393060815 ruco4_cis-co_h_+1 -661.7405647265 osco4_cis-co_0 -657.1389924557 osco4_cis-co_h_+1 -657.5507471222 feco4_cis-f_h_0 -1817.0051222466 feco4_cis-f_-1 -1816.5728345841 ruco4_cis-f_h_0 -648.4636221871 ruco4_cis-f_-1 -648.0214452706 osco4_cis-f_h_0 -644.2771085914 osco4_cis-f_-1 -643.8279400189 feco4_cis-h_-1 -1717.3512805615 feco4_cis-h_h_0 -1717.7922921007 ruco4_cis-h_-1 -548.7971642550 ruco4_cis-h_h_0 -549.2462581744 osco4_cis-h_-1 -544.6037648871 osco4_cis-h_h_0 -545.0571087936 feco4_cis-i_h_0 -2014.9800687209 feco4_cis-i_-1 -2014.5536699765 ruco4_cis-i_h_0 -846.4387166386 ruco4_cis-i_-1 -846.0008980657 osco4_cis-i_h_0 -842.2480229165 osco4_cis-i_-1 -841.8036292528 feco4_cis-nch32_-1 -1851.1323959209 feco4_cis-nch32_h_0 -1851.5921397132 ruco4_cis-nch32_-1 -682.5817300008 ruco4_cis-nch32_h_0 -683.0284513779 osco4_cis-nch32_-1 -678.3889945518 osco4_cis-nch32_h_0 -678.8418844227 feco4_cis-nh2_h_0 -1773.0827994642 feco4_cis-nh2_-1 -1772.6402378198 ruco4_cis-nh2_h_0 -604.5404449914 ruco4_cis-nh2_-1 -604.0892090584 osco4_cis-nh2_h_0 -600.3537768461 osco4_cis-nh2_-1 -599.8964837276 feco4_cis-occh33_-1 -1949.5473514505 feco4_cis-occh33_h_0 -1949.9858164974 ruco4_cis-occh33_-1 -780.9968810553 ruco4_cis-occh33_h_0 -781.4449696836 osco4_cis-occh33_-1 -776.8036848422 osco4_cis-occh33_h_0 -777.2590582928 feco4_cis-och3_h_0 -1832.2027330633 feco4_cis-och3_-1 -1831.7666176503 ruco4_cis-och3_h_0 -663.6594172817 ruco4_cis-och3_-1 -663.2155989401 osco4_cis-och3_h_0 -659.4743810886 osco4_cis-och3_-1 -659.0240759004 feco4_cis-oh_h_0 -1792.9676804905 feco4_cis-oh_-1 -1792.5278583206 ruco4_cis-oh_h_0 -624.4256036882 ruco4_cis-oh_-1 -623.9766904906 osco4_cis-oh_h_0 -620.2394058914 osco4_cis-oh_-1 -619.7837472584 feco4_cis-pch32_h_0 -2138.1717679247 feco4_cis-pch32_-1 -2137.7340329707 ruco4_cis-pch32_h_0 -969.6265903633 ruco4_cis-pch32_-1 -969.1800775818 osco4_cis-pch32_h_0 -965.4368774362 osco4_cis-pch32_-1 -964.9856278298 feco4_cis-sch3_h_0 -2155.1537488914 feco4_cis-sch3_-1 -2154.7173015490 ruco4_cis-sch3_h_0 -986.6082750112 ruco4_cis-sch3_-1 -986.1643264361 osco4_cis-sch3_h_0 -982.4191401920 osco4_cis-sch3_-1 -981.9696636527 feco4_cis-sh_h_0 -2115.9008741631 feco4_cis-sh_-1 -2115.4677011028 ruco4_cis-sh_h_0 -947.3585329383 ruco4_cis-sh_-1 -946.9134980798 osco4_cis-sh_h_0 -943.1693680375 osco4_cis-sh_-1 -942.7181510119 feco4_cis-sicl3_h_0 -3387.0354740744 feco4_cis-sicl3_-1 -3386.6181827380 ruco4_cis-sicl3_h_0 -2218.4926793937 ruco4_cis-sicl3_-1 -2218.0624916108 osco4_cis-sicl3_h_0 -2214.3027154518 osco4_cis-sicl3_-1 -2213.8666258853 feco4_trans-bch32_h_0 -1821.7293537315 feco4_trans-bch32_-1 -1821.2860993155 ruco4_trans-bch32_h_0 -653.1780551833 ruco4_trans-bch32_-1 -652.7367401204 osco4_trans-bch32_h_0 -648.9916022165 osco4_trans-bch32_-1 -648.5437546661 feco4_trans-boch22_-1 -1970.5476819521 feco4_trans-boch22_h_0 -1970.9893037197 ruco4_trans-boch22_-1 -801.9894739217 ruco4_trans-boch22_h_0 -802.4418126992 osco4_trans-boch22_-1 -797.7979423545 osco4_trans-boch22_h_0 -798.2543281917 feco4_trans-br_-1 -4290.7291798044 feco4_trans-br_h_0 -4291.1599344157 ruco4_trans-br_-1 -3122.1779162369 ruco4_trans-br_h_0 -3122.6182628986 osco4_trans-br_-1 -3117.9788748356 osco4_trans-br_h_0 -3118.4264573204 feco4_trans-ch3_h_0 -1757.0243670943 feco4_trans-ch3_-1 -1756.5916110779 ruco4_trans-ch3_h_0 -588.4806381112 ruco4_trans-ch3_-1 -588.0402337011 osco4_trans-ch3_h_0 -584.2923668254 osco4_trans-ch3_-1 -583.8474925581 feco4_trans-cl_-1 -2176.8831340268 feco4_trans-cl_h_0 -2177.3149953208 ruco4_trans-cl_-1 -1008.3310640294 ruco4_trans-cl_h_0 -1008.7726564109 osco4_trans-cl_-1 -1004.1319142462 osco4_trans-cl_h_0 -1004.5811850356 feco4_trans-cn_h_0 -1809.9770614659 feco4_trans-cn_-1 -1809.5512749698 ruco4_trans-cn_h_0 -641.4356596510 ruco4_trans-cn_-1 -640.9935970957 osco4_trans-cn_h_0 -637.2474158832 osco4_trans-cn_-1 -636.8006367827 feco4_trans-co_0 -1829.8974067125 feco4_trans-co_h_+1 -1830.2833150057 ruco4_trans-co_0 -661.3393058135 ruco4_trans-co_h_+1 -661.7405647265 osco4_trans-co_0 -657.1389923213 osco4_trans-co_h_+1 -657.5507471222 feco4_trans-f_-1 -1816.5730457712 feco4_trans-f_h_0 -1816.9986428515 ruco4_trans-f_-1 -648.0215317438 ruco4_trans-f_h_0 -648.4538165259 osco4_trans-f_-1 -643.8279366797 osco4_trans-f_h_0 -644.2636957045 feco4_trans-h_h_0 -1717.7785874100 feco4_trans-h_-1 -1717.3513326291 ruco4_trans-h_h_0 -549.2343367450 ruco4_trans-h_-1 -548.7971775426 osco4_trans-h_h_0 -545.0467186993 osco4_trans-h_-1 -544.6037953394 feco4_trans-i_-1 -2014.5491965396 feco4_trans-i_h_0 -2014.9787164015 ruco4_trans-i_-1 -845.9988445706 ruco4_trans-i_h_0 -846.4396953754 osco4_trans-i_-1 -841.7995794772 osco4_trans-i_h_0 -842.2461360024 feco4_trans-nch32_-1 -1851.1324660579 feco4_trans-nch32_h_0 -1851.5881242678 ruco4_trans-nch32_-1 -682.5815581703 ruco4_trans-nch32_h_0 -683.0173801553 osco4_trans-nch32_-1 -678.3889531198 osco4_trans-nch32_h_0 -678.8290560530 feco4_trans-nh2_-1 -1772.6401235762 feco4_trans-nh2_h_0 -1773.0747978862 ruco4_trans-nh2_-1 -604.0891547476 ruco4_trans-nh2_h_0 -604.5274817523 osco4_trans-nh2_-1 -599.8963827879 osco4_trans-nh2_h_0 -600.3387986637 feco4_trans-occh33_-1 -1949.5475097367 feco4_trans-occh33_h_0 -1949.9809962747 ruco4_trans-occh33_-1 -780.9957682550 ruco4_trans-occh33_h_0 -781.4369406226 osco4_trans-occh33_-1 -776.8042028139 osco4_trans-occh33_h_0 -777.2494060371 feco4_trans-och3_-1 -1831.7665810294 feco4_trans-och3_h_0 -1832.1977776803 ruco4_trans-och3_-1 -663.2155075747 ruco4_trans-och3_h_0 -663.6503716675 osco4_trans-och3_-1 -659.0239027845 osco4_trans-och3_h_0 -659.4609985251 feco4_trans-oh_h_0 -1792.9596178405 feco4_trans-oh_-1 -1792.5278534053 ruco4_trans-oh_h_0 -624.4124024679 ruco4_trans-oh_-1 -623.9765860511 osco4_trans-oh_h_0 -620.2233494774 osco4_trans-oh_-1 -619.7837960770 feco4_trans-pch32_h_0 -2138.1641853500 feco4_trans-pch32_-1 -2137.7339791389 ruco4_trans-pch32_h_0 -969.6198220873 ruco4_trans-pch32_-1 -969.1799738894 osco4_trans-pch32_h_0 -965.4306991832 osco4_trans-pch32_-1 -964.9855770578 feco4_trans-sch3_h_0 -2155.1455072911 feco4_trans-sch3_-1 -2154.7174446869 ruco4_trans-sch3_h_0 -986.6008506350 ruco4_trans-sch3_-1 -986.1641672375 osco4_trans-sch3_h_0 -982.4108757547 osco4_trans-sch3_-1 -981.9694709690 feco4_trans-sh_-1 -2115.4674508418 feco4_trans-sh_h_0 -2115.8966517572 ruco4_trans-sh_-1 -946.9137371283 ruco4_trans-sh_h_0 -947.3525403237 osco4_trans-sh_-1 -942.7186116747 osco4_trans-sh_h_0 -943.1621262494 feco4_trans-sicl3_-1 -3386.6073513551 feco4_trans-sicl3_h_0 -3387.0284921733 ruco4_trans-sicl3_-1 -2218.0546884024 ruco4_trans-sicl3_h_0 -2218.4889839616 osco4_trans-sicl3_-1 -2213.8600912043 osco4_trans-sicl3_h_0 -2214.3007848207 # ======================================= # [M(PR3)4HX]^n and [M(PR3)4HX]^(n-1) # PBE0 def2-TZVP COSMO-RS # ======================================= fepr34_cis-bch32_-1 -3208.8820394779 fepr34_cis-bch32_h_0 -3209.4731042236 rupr34_cis-bch32_-1 -2040.3797606861 rupr34_cis-bch32_h_0 -2040.9758814020 ospr34_cis-bch32_-1 -2036.1836772400 ospr34_cis-bch32_h_0 -2036.7861505027 fepr34_cis-boch22_-1 -3358.1395399261 fepr34_cis-boch22_h_0 -3358.7386049560 rupr34_cis-boch22_-1 -2189.6393096554 rupr34_cis-boch22_h_0 -2190.2427103831 ospr34_cis-boch22_-1 -2185.4425233434 ospr34_cis-boch22_h_0 -2186.0530787563 fepr34_cis-br_h_0 -5678.8991315181 fepr34_cis-br_-1 -5678.3054212639 rupr34_cis-br_h_0 -4510.3972300995 rupr34_cis-br_-1 -4509.8038041842 ospr34_cis-br_h_0 -4506.2026319497 ospr34_cis-br_-1 -4505.5959812850 fepr34_cis-ch3_-1 -3144.1877617359 fepr34_cis-ch3_h_0 -3144.7930261682 rupr34_cis-ch3_-1 -1975.6858813998 rupr34_cis-ch3_h_0 -1976.2943094010 ospr34_cis-ch3_-1 -1971.4854869159 ospr34_cis-ch3_h_0 -1972.1039226763 fepr34_cis-cl_-1 -3564.4997327573 fepr34_cis-cl_h_0 -3565.0956993595 rupr34_cis-cl_-1 -2395.9935410530 rupr34_cis-cl_h_0 -2396.5922519440 ospr34_cis-cl_-1 -2391.7871749172 ospr34_cis-cl_h_0 -2392.3981681780 fepr34_cis-cn_-1 -3197.1877027389 fepr34_cis-cn_h_0 -3197.7746454088 rupr34_cis-cn_-1 -2028.6791728245 rupr34_cis-cn_h_0 -2029.2718402900 ospr34_cis-cn_-1 -2024.4793236396 ospr34_cis-cn_h_0 -2025.0812362953 fepr34_cis-co_0 -3217.6582824909 fepr34_cis-co_h_+1 -3218.0947080200 rupr34_cis-co_0 -2049.1461459934 rupr34_cis-co_h_+1 -2049.5899920481 ospr34_cis-co_0 -2044.9490517934 ospr34_cis-co_h_+1 -2045.4007750949 fepr34_cis-f_h_0 -3204.7929310240 fepr34_cis-f_-1 -3204.1894494502 rupr34_cis-f_h_0 -2036.2831887084 rupr34_cis-f_-1 -2035.6767569838 ospr34_cis-f_h_0 -2032.0902760098 ospr34_cis-f_-1 -2031.4724215608 fepr34_cis-h_-1 -3104.9539134835 fepr34_cis-h_h_0 -3105.5576956673 rupr34_cis-h_-1 -1936.4477722118 rupr34_cis-h_h_0 -1937.0544770933 ospr34_cis-h_-1 -1932.2472538725 ospr34_cis-h_h_0 -1932.8632335077 fepr34_cis-i_h_0 -3402.7643441245 fepr34_cis-i_-1 -3402.1740697916 rupr34_cis-i_h_0 -2234.2648093702 rupr34_cis-i_-1 -2233.6791058580 ospr34_cis-i_h_0 -2230.0703121218 ospr34_cis-i_-1 -2229.4715375165 fepr34_cis-nch32_-1 -3238.7351329868 fepr34_cis-nch32_h_0 -3239.3244649892 rupr34_cis-nch32_-1 -2070.2276036258 rupr34_cis-nch32_h_0 -2070.8229026719 ospr34_cis-nch32_-1 -2066.0265019608 ospr34_cis-nch32_h_0 -2066.6324589621 fepr34_cis-nh2_h_0 -3160.8500976881 fepr34_cis-nh2_-1 -3160.2444504709 rupr34_cis-nh2_h_0 -1992.3455857882 rupr34_cis-nh2_-1 -1991.7368970402 ospr34_cis-nh2_h_0 -1988.1535876314 ospr34_cis-nh2_-1 -1987.5361158136 fepr34_cis-occh33_-1 -3337.1449386854 fepr34_cis-occh33_h_0 -3337.7391423322 rupr34_cis-occh33_-1 -2168.6308419450 rupr34_cis-occh33_h_0 -2169.2437938617 ospr34_cis-occh33_-1 -2164.4267000829 ospr34_cis-occh33_h_0 -2165.0517304176 fepr34_cis-och3_h_0 -3219.9681315180 fepr34_cis-och3_-1 -3219.3768467592 rupr34_cis-och3_h_0 -2051.4736524933 rupr34_cis-och3_-1 -2050.8676545751 ospr34_cis-och3_h_0 -2047.2819098454 ospr34_cis-och3_-1 -2046.6640556497 fepr34_cis-oh_h_0 -3180.7453969872 fepr34_cis-oh_-1 -3180.1390058495 rupr34_cis-oh_h_0 -2012.2381981023 rupr34_cis-oh_-1 -2011.6287335341 ospr34_cis-oh_h_0 -2008.0459836829 ospr34_cis-oh_-1 -2007.4257764063 fepr34_cis-pch32_h_0 -3525.9079021432 fepr34_cis-pch32_-1 -3525.3145606084 rupr34_cis-pch32_h_0 -2357.4123380564 rupr34_cis-pch32_-1 -2356.8152533619 ospr34_cis-pch32_h_0 -2353.2211287504 ospr34_cis-pch32_-1 -2352.6152569087 fepr34_cis-sch3_h_0 -3542.9043598172 fepr34_cis-sch3_-1 -3542.3170523092 rupr34_cis-sch3_h_0 -2374.4035184627 rupr34_cis-sch3_-1 -2373.8158530929 ospr34_cis-sch3_h_0 -2370.2108911255 ospr34_cis-sch3_-1 -2369.6126143799 fepr34_cis-sh_h_0 -3503.6676571419 fepr34_cis-sh_-1 -3503.0725590433 rupr34_cis-sh_h_0 -2335.1667545845 rupr34_cis-sh_-1 -2334.5675468457 ospr34_cis-sh_h_0 -2330.9738820258 ospr34_cis-sh_-1 -2330.3662061111 fepr34_cis-sicl3_h_0 -4774.7706629285 fepr34_cis-sicl3_-1 -4774.1989055625 rupr34_cis-sicl3_h_0 -3606.2774423622 rupr34_cis-sicl3_-1 -3605.7023951865 ospr34_cis-sicl3_h_0 -3602.0868632580 ospr34_cis-sicl3_-1 -3601.5032000269 fepr34_trans-bch32_h_0 -3209.4708364442 fepr34_trans-bch32_-1 -3208.8794512752 rupr34_trans-bch32_h_0 -2040.9734095770 rupr34_trans-bch32_-1 -2040.3792813706 ospr34_trans-bch32_h_0 -2036.7843352123 ospr34_trans-bch32_-1 -2036.1824248053 fepr34_trans-boch22_-1 -3358.1405248161 fepr34_trans-boch22_h_0 -3358.7385343144 rupr34_trans-boch22_-1 -2189.6378127428 rupr34_trans-boch22_h_0 -2190.2431020419 ospr34_trans-boch22_-1 -2185.4443940690 ospr34_trans-boch22_h_0 -2186.0539952033 fepr34_trans-br_-1 -5678.3038501822 fepr34_trans-br_h_0 -5678.9092903140 rupr34_trans-br_-1 -4509.8044245780 rupr34_trans-br_h_0 -4510.4056881377 ospr34_trans-br_-1 -4505.5979364673 ospr34_trans-br_h_0 -4506.2090554638 fepr34_trans-ch3_h_0 -3144.7923272352 fepr34_trans-ch3_-1 -3144.1860457658 rupr34_trans-ch3_h_0 -1976.2904470613 rupr34_trans-ch3_-1 -1975.6853088112 ospr34_trans-ch3_h_0 -1972.0990296110 ospr34_trans-ch3_-1 -1971.4851446630 fepr34_trans-cl_-1 -3564.4954236263 fepr34_trans-cl_h_0 -3565.1044993478 rupr34_trans-cl_-1 -2395.9949953722 rupr34_trans-cl_h_0 -2396.5994371617 ospr34_trans-cl_-1 -2391.7887251247 ospr34_trans-cl_h_0 -2392.4027953249 fepr34_trans-cn_h_0 -3197.7795810984 fepr34_trans-cn_-1 -3197.1867614148 rupr34_trans-cn_h_0 -2029.2750169473 rupr34_trans-cn_-1 -2028.6789822709 ospr34_trans-cn_h_0 -2025.0838532226 ospr34_trans-cn_-1 -2024.4794752052 fepr34_trans-co_0 -3217.6502645108 fepr34_trans-co_h_+1 -3218.0988065598 rupr34_trans-co_0 -2049.1374001007 rupr34_trans-co_h_+1 -2049.5954434414 ospr34_trans-co_0 -2044.9491643048 ospr34_trans-co_h_+1 -2045.4077621617 fepr34_trans-f_-1 -3204.1898898050 fepr34_trans-f_h_0 -3204.7946987182 rupr34_trans-f_-1 -2035.6771502003 rupr34_trans-f_h_0 -2036.2850425488 ospr34_trans-f_-1 -2031.4730937324 ospr34_trans-f_h_0 -2032.0881996314 fepr34_trans-h_h_0 -3105.5513765945 fepr34_trans-h_-1 -3104.9543753821 rupr34_trans-h_h_0 -1937.0500965339 rupr34_trans-h_-1 -1936.4479395236 ospr34_trans-h_h_0 -1932.8588431161 ospr34_trans-h_-1 -1932.2469319967 fepr34_trans-i_-1 -3402.1768241247 fepr34_trans-i_h_0 -3402.7759299359 rupr34_trans-i_-1 -2233.6785341133 rupr34_trans-i_h_0 -2234.2747550406 ospr34_trans-i_-1 -2229.4713809787 ospr34_trans-i_h_0 -2230.0785618798 fepr34_trans-nch32_-1 -3238.7331566335 fepr34_trans-nch32_h_0 -3239.3244058580 rupr34_trans-nch32_-1 -2070.2275149975 rupr34_trans-nch32_h_0 -2070.8214763861 ospr34_trans-nch32_-1 -2066.0272255332 ospr34_trans-nch32_h_0 -2066.6284483206 fepr34_trans-nh2_-1 -3160.2454074509 fepr34_trans-nh2_h_0 -3160.8503525422 rupr34_trans-nh2_-1 -1991.7402845915 rupr34_trans-nh2_h_0 -1992.3455959602 ospr34_trans-nh2_-1 -1987.5380118283 ospr34_trans-nh2_h_0 -1988.1518307173 fepr34_trans-occh33_-1 -3337.1388681275 fepr34_trans-occh33_h_0 -3337.7471853905 rupr34_trans-occh33_-1 -2168.6371012874 rupr34_trans-occh33_h_0 -2169.2411151960 ospr34_trans-occh33_-1 -2164.4291996040 ospr34_trans-occh33_h_0 -2165.0453828923 fepr34_trans-och3_-1 -3219.3765325190 fepr34_trans-och3_h_0 -3219.9807631826 rupr34_trans-och3_-1 -2050.8680442862 rupr34_trans-och3_h_0 -2051.4737501219 ospr34_trans-och3_-1 -2046.6643547464 ospr34_trans-och3_h_0 -2047.2786000576 fepr34_trans-oh_h_0 -3180.7444837665 fepr34_trans-oh_-1 -3180.1381175689 rupr34_trans-oh_h_0 -2012.2344796534 rupr34_trans-oh_-1 -2011.6282203122 ospr34_trans-oh_h_0 -2008.0395797827 ospr34_trans-oh_-1 -2007.4250405439 fepr34_trans-pch32_h_0 -3525.9095872166 fepr34_trans-pch32_-1 -3525.3145063065 rupr34_trans-pch32_h_0 -2357.4106658493 rupr34_trans-pch32_-1 -2356.8200968480 ospr34_trans-pch32_h_0 -2353.2184901940 ospr34_trans-pch32_-1 -2352.6204864434 fepr34_trans-sch3_h_0 -3542.9162534254 fepr34_trans-sch3_-1 -3542.3158268305 rupr34_trans-sch3_h_0 -2374.4135012082 rupr34_trans-sch3_-1 -2373.8150159238 ospr34_trans-sch3_h_0 -2370.2190640577 ospr34_trans-sch3_-1 -2369.6128026373 fepr34_trans-sh_-1 -3503.0744085531 fepr34_trans-sh_h_0 -3503.6751039651 rupr34_trans-sh_-1 -2334.5707358179 rupr34_trans-sh_h_0 -2335.1722322078 ospr34_trans-sh_-1 -2330.3676405383 ospr34_trans-sh_h_0 -2330.9782499737 fepr34_trans-sicl3_-1 -4774.2096276868 fepr34_trans-sicl3_h_0 -4774.7775481448 rupr34_trans-sicl3_-1 -3605.7101835184 rupr34_trans-sicl3_h_0 -3606.2817684203 ospr34_trans-sicl3_-1 -3601.5110577054 ospr34_trans-sicl3_h_0 -3602.0907422638 # ===================================== # [M(CO)4HX]^n and [M(CO)4HX]^(n-1) # PBE0 def2-QZVP DCOSMO-RS # ===================================== feco4_cis-bch32_-1 -1821.2881003603 feco4_cis-bch32_h_0 -1821.7478053608 ruco4_cis-bch32_-1 -652.7315963528 ruco4_cis-bch32_h_0 -653.1968754523 osco4_cis-bch32_-1 -648.5375764675 osco4_cis-bch32_h_0 -649.0074253409 feco4_cis-boch22_-1 -1970.5511019931 feco4_cis-boch22_h_0 -1971.0056690001 ruco4_cis-boch22_-1 -801.9953644352 ruco4_cis-boch22_h_0 -802.4589239733 osco4_cis-boch22_-1 -797.8008107672 osco4_cis-boch22_h_0 -798.2699540063 feco4_cis-br_h_0 -4291.1712965073 feco4_cis-br_-1 -4290.7313558884 ruco4_cis-br_h_0 -3122.6290784331 ruco4_cis-br_-1 -3122.1776181326 osco4_cis-br_h_0 -3118.4387878794 osco4_cis-br_-1 -3117.9804826926 feco4_cis-ch3_-1 -1756.5872889267 feco4_cis-ch3_h_0 -1757.0440136380 ruco4_cis-ch3_-1 -588.0349691469 ruco4_cis-ch3_h_0 -588.5005908447 osco4_cis-ch3_-1 -583.8421901268 osco4_cis-ch3_h_0 -584.3129337730 feco4_cis-cl_-1 -2176.8868798865 feco4_cis-cl_h_0 -2177.3275078255 ruco4_cis-cl_-1 -1008.3334735303 ruco4_cis-cl_h_0 -1008.7854582328 osco4_cis-cl_-1 -1004.1369179984 osco4_cis-cl_h_0 -1004.5959196469 feco4_cis-cn_-1 -1809.5582245890 feco4_cis-cn_h_0 -1809.9923103245 ruco4_cis-cn_-1 -641.0043777688 ruco4_cis-cn_h_0 -641.4507892256 osco4_cis-cn_-1 -636.8106487261 osco4_cis-cn_h_0 -637.2632594664 feco4_cis-co_0 -1829.9051268329 feco4_cis-co_h_+1 -1830.2852961763 ruco4_cis-co_0 -661.3464706154 ruco4_cis-co_h_+1 -661.7421915964 osco4_cis-co_0 -657.1473189001 osco4_cis-co_h_+1 -657.5527883256 feco4_cis-f_h_0 -1817.0159802196 feco4_cis-f_-1 -1816.5711588545 ruco4_cis-f_h_0 -648.4739593367 ruco4_cis-f_-1 -648.0186715051 osco4_cis-f_h_0 -644.2870598240 osco4_cis-f_-1 -643.8246491521 feco4_cis-h_-1 -1717.3471650871 feco4_cis-h_h_0 -1717.8010342065 ruco4_cis-h_-1 -548.7920423116 ruco4_cis-h_h_0 -549.2546285001 osco4_cis-h_-1 -544.5985511766 osco4_cis-h_h_0 -545.0655886948 feco4_cis-i_h_0 -2014.9889126571 feco4_cis-i_-1 -2014.5494031796 ruco4_cis-i_h_0 -846.4465899791 ruco4_cis-i_-1 -845.9957552171 osco4_cis-i_h_0 -842.2557521743 osco4_cis-i_-1 -841.7982724251 feco4_cis-nch32_-1 -1851.1270498580 feco4_cis-nch32_h_0 -1851.6016602376 ruco4_cis-nch32_-1 -682.5752983561 ruco4_cis-nch32_h_0 -683.0369995074 osco4_cis-nch32_-1 -678.3792513788 osco4_cis-nch32_h_0 -678.8509395454 feco4_cis-nh2_h_0 -1773.0930825983 feco4_cis-nh2_-1 -1772.6348922345 ruco4_cis-nh2_h_0 -604.5497910236 ruco4_cis-nh2_-1 -604.0832998348 osco4_cis-nh2_h_0 -600.3634044463 osco4_cis-nh2_-1 -599.8907428478 feco4_cis-occh33_-1 -1949.5436342968 feco4_cis-occh33_h_0 -1949.9939830762 ruco4_cis-occh33_-1 -780.9926961860 ruco4_cis-occh33_h_0 -781.4522806094 osco4_cis-occh33_-1 -776.7997900067 osco4_cis-occh33_h_0 -777.2662984704 feco4_cis-och3_h_0 -1832.2119631652 feco4_cis-och3_-1 -1831.7632511063 ruco4_cis-och3_h_0 -663.6680270195 ruco4_cis-och3_-1 -663.2114923525 osco4_cis-och3_h_0 -659.4827104213 osco4_cis-och3_-1 -659.0183698498 feco4_cis-oh_h_0 -1792.9781013579 feco4_cis-oh_-1 -1792.5249023512 ruco4_cis-oh_h_0 -624.4355669326 ruco4_cis-oh_-1 -623.9721065863 osco4_cis-oh_h_0 -620.2489995189 osco4_cis-oh_-1 -619.7803532693 feco4_cis-pch32_h_0 -2138.1798547054 feco4_cis-pch32_-1 -2137.7288710078 ruco4_cis-pch32_h_0 -969.6343776630 ruco4_cis-pch32_-1 -969.1738664490 osco4_cis-pch32_h_0 -965.4447863288 osco4_cis-pch32_-1 -964.9795177940 feco4_cis-sch3_h_0 -2155.1621266522 feco4_cis-sch3_-1 -2154.7131008404 ruco4_cis-sch3_h_0 -986.6178131074 ruco4_cis-sch3_-1 -986.1589359859 osco4_cis-sch3_h_0 -982.4289871616 osco4_cis-sch3_-1 -981.9642070941 feco4_cis-sh_h_0 -2115.9105981708 feco4_cis-sh_-1 -2115.4637470675 ruco4_cis-sh_h_0 -947.3676669033 ruco4_cis-sh_-1 -946.9097046032 osco4_cis-sh_h_0 -943.1784820380 osco4_cis-sh_-1 -942.7150593543 feco4_cis-sicl3_h_0 -3387.0473312335 feco4_cis-sicl3_-1 -3386.6178005169 ruco4_cis-sicl3_h_0 -2218.5039610630 ruco4_cis-sicl3_-1 -2218.0615661421 osco4_cis-sicl3_h_0 -2214.3145454136 osco4_cis-sicl3_-1 -2213.8659829945 feco4_trans-bch32_h_0 -1821.7365987815 feco4_trans-bch32_-1 -1821.2883077358 ruco4_trans-bch32_h_0 -653.1878689673 ruco4_trans-bch32_-1 -652.7320947674 osco4_trans-bch32_h_0 -648.9999991878 osco4_trans-bch32_-1 -648.5393370671 feco4_trans-boch22_-1 -1970.5517965914 feco4_trans-boch22_h_0 -1970.9960131541 ruco4_trans-boch22_-1 -801.9954014592 ruco4_trans-boch22_h_0 -802.4496992380 osco4_trans-boch22_-1 -797.8022361719 osco4_trans-boch22_h_0 -798.2625901848 feco4_trans-br_-1 -4290.7272686798 feco4_trans-br_h_0 -4291.1700456464 ruco4_trans-br_-1 -3122.1755297633 ruco4_trans-br_h_0 -3122.6278048573 osco4_trans-br_-1 -3117.9762139419 osco4_trans-br_h_0 -3118.4354802828 feco4_trans-ch3_h_0 -1757.0341051623 feco4_trans-ch3_-1 -1756.5872859970 ruco4_trans-ch3_h_0 -588.4901613640 ruco4_trans-ch3_-1 -588.0214884293 osco4_trans-ch3_h_0 -584.3018339377 osco4_trans-ch3_-1 -583.8422511701 feco4_trans-cl_-1 -2176.8819785545 feco4_trans-cl_h_0 -2177.3258323531 ruco4_trans-cl_-1 -1008.3294777517 ruco4_trans-cl_h_0 -1008.7829679965 osco4_trans-cl_-1 -1004.1305027659 osco4_trans-cl_h_0 -1004.5908905677 feco4_trans-cn_h_0 -1809.9886232661 feco4_trans-cn_-1 -1809.5508967215 ruco4_trans-cn_h_0 -641.4450495628 ruco4_trans-cn_-1 -640.9952206320 osco4_trans-cn_h_0 -637.2568400955 osco4_trans-cn_-1 -636.8011484158 feco4_trans-co_0 -1829.9051474869 feco4_trans-co_h_+1 -1830.2852961763 ruco4_trans-co_0 -661.3464706577 ruco4_trans-co_h_+1 -661.7421915964 osco4_trans-co_0 -657.1473189001 osco4_trans-co_h_+1 -657.5527883484 feco4_trans-f_-1 -1816.5710945277 feco4_trans-f_h_0 -1817.0109050058 ruco4_trans-f_-1 -648.0186416427 ruco4_trans-f_h_0 -648.4655770738 osco4_trans-f_-1 -643.8077194296 osco4_trans-f_h_0 -644.2749094934 feco4_trans-h_h_0 -1717.7875034434 feco4_trans-h_-1 -1717.3472149645 ruco4_trans-h_h_0 -549.2441816725 ruco4_trans-h_-1 -548.7920525579 osco4_trans-h_h_0 -545.0563028270 osco4_trans-h_-1 -544.5889973053 feco4_trans-i_-1 -2014.5464792984 feco4_trans-i_h_0 -2014.9879112064 ruco4_trans-i_-1 -845.9955110604 ruco4_trans-i_h_0 -846.4465789675 osco4_trans-i_-1 -841.7961074276 osco4_trans-i_h_0 -842.2541928106 feco4_trans-nch32_-1 -1851.1342755319 feco4_trans-nch32_h_0 -1851.5982138399 ruco4_trans-nch32_-1 -682.5754220043 ruco4_trans-nch32_h_0 -683.0261185105 osco4_trans-nch32_-1 -678.3829037944 osco4_trans-nch32_h_0 -678.8378277157 feco4_trans-nh2_-1 -1772.6367042847 feco4_trans-nh2_h_0 -1773.0845290137 ruco4_trans-nh2_-1 -604.0848752767 ruco4_trans-nh2_h_0 -604.5382303964 osco4_trans-nh2_-1 -599.8921107083 osco4_trans-nh2_h_0 -600.3494181203 feco4_trans-occh33_-1 -1949.5436284404 feco4_trans-occh33_h_0 -1949.9897045873 ruco4_trans-occh33_-1 -780.9909061823 ruco4_trans-occh33_h_0 -781.4451769594 osco4_trans-occh33_-1 -776.7994792951 osco4_trans-occh33_h_0 -777.2553704810 feco4_trans-och3_-1 -1831.7624980938 feco4_trans-och3_h_0 -1832.2057987647 ruco4_trans-och3_-1 -663.2114596290 ruco4_trans-och3_h_0 -663.6599195238 osco4_trans-och3_-1 -659.0182603250 osco4_trans-och3_h_0 -659.4704368440 feco4_trans-oh_h_0 -1792.9694504232 feco4_trans-oh_-1 -1792.5248478935 ruco4_trans-oh_h_0 -624.4231719925 ruco4_trans-oh_-1 -623.9720679827 osco4_trans-oh_h_0 -620.2347284402 osco4_trans-oh_-1 -619.7795274300 feco4_trans-pch32_h_0 -2138.1719351432 feco4_trans-pch32_-1 -2137.7288251551 ruco4_trans-pch32_h_0 -969.6269535247 ruco4_trans-pch32_-1 -969.1739315142 osco4_trans-pch32_h_0 -965.4377523953 osco4_trans-pch32_-1 -964.9795268650 feco4_trans-sch3_h_0 -2155.1558586338 feco4_trans-sch3_-1 -2154.7131496006 ruco4_trans-sch3_h_0 -986.6102182693 ruco4_trans-sch3_-1 -986.1589149117 osco4_trans-sch3_h_0 -982.4200547634 osco4_trans-sch3_-1 -981.9642023271 feco4_trans-sh_-1 -2115.4636129968 feco4_trans-sh_h_0 -2115.9057590163 ruco4_trans-sh_-1 -946.9101347375 ruco4_trans-sh_h_0 -947.3615416965 osco4_trans-sh_-1 -942.7145452131 osco4_trans-sh_h_0 -943.1706992513 feco4_trans-sicl3_-1 -3386.6177102040 feco4_trans-sicl3_h_0 -3387.0401957834 ruco4_trans-sicl3_-1 -2218.0561024647 ruco4_trans-sicl3_h_0 -2218.4989693098 osco4_trans-sicl3_-1 -2213.8595380241 osco4_trans-sicl3_h_0 -2214.3104718240 # ======================================= # [M(PR3)4HX]^n and [M(PR3)4HX]^(n-1) # PBE0 def2-TZVP COSMO-RS # ======================================= fepr34_cis-co_0 -3217.7957026945 fepr34_cis-co_h_+1 -3218.2818471435 rupr34_cis-co_0 -2049.2641056070 rupr34_cis-co_h_+1 -2049.7559935831 ospr34_cis-co_0 -2045.0651996507 ospr34_cis-co_h_+1 -2045.5643480281 fepr34_cis-h_-1 -3105.1232914521 fepr34_cis-h_h_0 -3105.6858734928 rupr34_cis-h_-1 -1936.5952650378 rupr34_cis-h_h_0 -1937.1653945764 ospr34_cis-h_-1 -1932.3910222090 ospr34_cis-h_h_0 -1932.9718093299 fepr34_trans-co_0 -3217.7960065124 fepr34_trans-co_h_+1 -3218.2844502496 rupr34_trans-co_0 -2049.2639288670 rupr34_trans-co_h_+1 -2049.7605998767 ospr34_trans-co_0 -2045.0649768159 ospr34_trans-co_h_+1 -2045.5636675928 fepr34_trans-h_h_0 -3105.6835664846 fepr34_trans-h_-1 -3105.1235366647 rupr34_trans-h_h_0 -1937.1627803891 rupr34_trans-h_-1 -1936.5986371300 ospr34_trans-h_h_0 -1932.9681776631 ospr34_trans-h_-1 -1932.3983986868