63 Cobalt-based hydrogen reduction catalyst (Figure 7), reactant Co 0.005905348585 0.004878502520 -0.000515471329 N 0.013438601440 0.022721127944 1.835736927054 O 1.138119998494 -0.064090763872 2.600298766132 B 2.287113604791 0.686592776445 2.053881574797 O 2.760335607810 0.214857802698 0.732251697276 N 1.825527503678 0.122219882423 -0.250904264095 C 2.264453670538 0.164849160931 -1.511580988272 C 1.176310349391 0.040993386575 -2.457690254359 N -0.006902990254 -0.009288212135 -1.841027133981 O -1.110213520225 -0.112809367915 -2.629171368168 B -2.324124554632 -0.680189161549 -1.999446369987 O -2.732400015940 -0.018912653516 -0.743086574601 N -1.808241490288 -0.117476965673 0.253505019765 C -2.254716028449 -0.110014114668 1.509506635659 C -1.161964235640 -0.080798622830 2.455962352042 F 1.983093436460 2.061542647626 2.004828325622 F 3.351003453191 0.451816993053 2.933161557416 F -2.165970432512 -2.063802087886 -1.784552474100 F -3.359484558043 -0.442300125917 -2.911420664091 C 1.342147324391 -0.130567397665 -3.908754892841 C 0.487184753135 0.503282251171 -4.835551893302 C 2.364215396113 -0.958194910059 -4.420307018622 C 0.665887889925 0.331898639273 -6.207532940127 H -0.326950899344 1.110328528852 -4.461034344844 C 2.538877287388 -1.126216922752 -5.792973797061 H 3.015316735568 -1.476525517711 -3.725179199675 C 1.693531469768 -0.479077299168 -6.698670621242 H -0.009575421248 0.830678260023 -6.897655059685 H 3.334205337616 -1.772618391389 -6.155077015311 H 1.826312695138 -0.613264450287 -7.769036459052 C 3.664112036955 0.428621472472 -1.876604595457 C 3.974262297298 1.328021727566 -2.919349862016 C 4.739514869296 -0.183872380907 -1.198228459619 C 5.295067629982 1.585125795526 -3.282751738940 H 3.163916990459 1.830795839974 -3.435392856345 C 6.058912113940 0.076830783805 -1.565696469981 H 4.521922242737 -0.846253636852 -0.370356682908 C 6.348844296069 0.958147432860 -2.611746668380 H 5.500937897083 2.285081573876 -4.088475596121 H 6.866908678115 -0.407486393485 -1.023598386539 H 7.379151523660 1.161603543843 -2.891790589996 C -3.679989619271 -0.034500313249 1.862235528396 C -4.127779589924 0.835951858378 2.876883456923 C -4.642074096842 -0.824860856427 1.198167016446 C -5.476148983445 0.900268051438 3.227633367624 H -3.405093709727 1.466158929834 3.383751684018 C -5.988173973900 -0.756240030918 1.552157406499 H -4.316361514967 -1.476092483477 0.396504340580 C -6.416391853642 0.102802171980 2.570143895817 H -5.792368973978 1.581262784313 4.013633187663 H -6.708710059682 -1.375711476180 1.024744276471 H -7.467891878985 0.154983418389 2.840425827496 C -1.300413054545 -0.250648256668 3.909730046026 C -0.541828709262 0.522044183306 4.814707034022 C -2.199475489604 -1.197398851699 4.442613100775 C -0.695823102711 0.362943895347 6.190606546697 H 0.173982944754 1.231967918632 4.419345215418 C -2.350004579085 -1.351908931745 5.820467472871 H -2.775094318313 -1.814793821920 3.761581254148 C -1.601628006967 -0.571141629069 6.705110011766 H -0.099558712350 0.970674318841 6.866068991837 H -3.050442647836 -2.090093906918 6.202541800182 H -1.715510962157 -0.693462725408 7.779137393615 69 Cobalt-based hydrogen reduction catalyst (Figure 7), product Co 0.206993735425 -0.493467896028 0.139433299350 N 0.151991588542 0.043701452298 1.915538287026 O 1.246941628648 0.156792269387 2.693345175099 B 2.326941832096 0.974342768404 2.080020572987 O 2.835018645831 0.413311545783 0.795360188961 N 1.918279744849 0.168959491964 -0.157920639938 C 2.300678287531 0.286543270832 -1.414659027698 C 1.247281317162 -0.068745425416 -2.341119472028 N 0.127211771884 -0.390064731674 -1.716486623262 O -0.917307036361 -0.742481881493 -2.488411283910 B -2.076955334009 -1.381555386535 -1.821157279627 O -2.544315984183 -0.659054319956 -0.618217865420 N -1.633877341119 -0.483807598608 0.359318598449 C -2.096421454603 -0.216620499334 1.567186558229 C -1.026668167031 0.044839880591 2.504968086268 F 1.860696113705 2.278070168088 1.879877155043 F 3.395010691988 0.929561888818 2.957302320450 F -1.768050706872 -2.720740837458 -1.485272822164 F -3.115500337402 -1.336322821080 -2.732006237030 N 0.576311848246 -2.378445473740 0.323954532237 C 0.450467412021 -3.508398185541 0.145753786142 C 0.197646996454 -4.897206789140 -0.157616920133 H 1.067261066708 -5.350759707485 -0.637176514182 H -0.038664170657 -5.454018554872 0.751287722650 H -0.654864175108 -4.934597425998 -0.840953909489 C -1.208774747544 0.242496614718 3.957051082680 C -0.552753259216 1.289460887220 4.628654058729 C -2.044985524658 -0.614827138802 4.691791119914 C -0.740023603635 1.473294454873 5.997974671823 H 0.108914220022 1.942506392313 4.071907382723 C -2.226112300511 -0.428949266932 6.062615262469 H -2.552328734410 -1.427418541157 4.182451995277 C -1.575993774747 0.617237108049 6.720272893601 H -0.225626783181 2.285222808056 6.502324437783 H -2.874477752671 -1.102149951896 6.615006872476 H -1.716162246425 0.762572112523 7.787182219795 C -3.535278267200 -0.106420394178 1.884625304207 C -4.020049699495 1.003667397371 2.596712635571 C -4.444088986411 -1.103387075337 1.488663418195 C -5.374604970343 1.109554423570 2.913617372448 H -3.329408884330 1.783852792554 2.898179175296 C -5.796132867790 -0.996502814587 1.811184199744 H -4.083499273368 -1.947301910553 0.912862796647 C -6.267128596282 0.108329128361 2.525822268224 H -5.731077098669 1.975982303776 3.461955731695 H -6.484546822708 -1.774422107381 1.495879536444 H -7.321439473128 0.190834978598 2.771906156899 C 1.407371535625 -0.133637794843 -3.808382668147 C 0.451204996381 0.426265955260 -4.673922660501 C 2.527153717666 -0.774056957491 -4.368287046868 C 0.620340125119 0.356314206571 -6.056461182112 H -0.428917579268 0.897905913404 -4.254928035879 C 2.689767691947 -0.847184815094 -5.751506374907 H 3.269958583870 -1.214990091317 -3.712093103448 C 1.738527217093 -0.279116010154 -6.601837180720 H -0.129469570456 0.793190753322 -6.708623230663 H 3.560130086778 -1.348547951228 -6.163563108964 H 1.864648378628 -0.335527733991 -7.678778373131 C 3.626373177408 0.801383953299 -1.817910576804 C 3.721243597548 1.814493843364 -2.787521063750 C 4.809088089016 0.306254960497 -1.242487016802 C 4.964011139373 2.310937468542 -3.179416348994 H 2.814360926952 2.214788958596 -3.227513117460 C 6.050715053252 0.800734765980 -1.641674465998 H 4.743971102892 -0.448155707707 -0.468276099942 C 6.134290512521 1.802526873677 -2.611643029144 H 5.016416865997 3.097806036562 -3.925421239028 H 6.954038304531 0.409733520743 -1.183863101290 H 7.102031520291 2.190004449193 -2.915395255892 46 CO binding in an iron-porphine complex (Figure 8), reactant N -2.0114 0.0001 0.0007 C -2.8450 -1.0918 -0.0438 C -2.8376 1.0976 0.0024 C -4.2277 -0.6723 -0.0702 H -5.0767 -1.3434 -0.1156 C -4.2226 0.6880 -0.0396 H -5.0665 1.3666 -0.0549 N -0.0059 -2.0122 -0.0007 C -1.1005 -2.8423 -0.0469 C 1.0889 -2.8419 -0.0003 C 0.6750 -4.2254 -0.0454 H 1.3505 -5.0719 -0.0626 C -0.6854 -4.2260 -0.0762 H -1.3594 -5.0727 -0.1234 N 2.0112 0.0001 0.0007 C 2.8374 -1.0972 0.0030 C 2.8443 1.0916 -0.0441 C 4.2227 -0.6875 -0.0384 H 5.0667 -1.3660 -0.0520 C 4.2273 0.6725 -0.0698 H 5.0758 1.3441 -0.1132 N 0.0061 2.0120 -0.0007 C -1.0885 2.8418 0.0013 C 1.1004 2.8415 -0.0469 C 0.6858 4.2256 -0.0745 H 1.3603 5.0718 -0.1192 C -0.6742 4.2257 -0.0425 H -1.3496 5.0723 -0.0569 C -2.4247 -2.4174 -0.0572 C -2.4120 2.4201 0.0192 C 2.4242 2.4168 -0.0593 C 2.4124 -2.4196 0.0185 H -3.1941 -3.1841 -0.0940 H -3.1793 3.1895 0.0183 H 3.1934 3.1835 -0.0948 H 3.1800 -3.1888 0.0170 Fe 0.0006 0.0007 0.1423 N -0.0021 -0.0020 2.1062 C -0.7332 -0.7867 2.8752 N -0.4857 -0.5207 4.1817 C 0.4545 0.4886 4.2436 C 0.7452 0.8002 2.9437 H -1.4294 -1.5335 2.5257 H -0.9180 -0.9848 4.9666 H 0.8188 0.8800 5.1805 H 1.4295 1.5338 2.5479 48 CO binding in an iron-porphine complex (Figure 8), product N -2.0193 -0.0001 -0.0001 C -2.8483 -1.0921 -0.0421 C -2.8413 1.0973 0.0221 C -4.2323 -0.6726 -0.0459 H -5.0814 -1.3439 -0.0791 C -4.2279 0.6872 -0.0030 H -5.0732 1.3644 0.0045 N -0.0065 -2.0194 0.0001 C -1.1010 -2.8451 -0.0419 C 1.0882 -2.8448 0.0222 C 0.6738 -4.2303 -0.0028 H 1.3484 -5.0777 0.0046 C -0.6859 -4.2303 -0.0457 H -1.3598 -5.0774 -0.0788 N 2.0195 -0.0001 -0.0001 C 2.8415 -1.0979 0.0223 C 2.8492 1.0923 -0.0388 C 4.2279 -0.6879 -0.0002 H 5.0731 -1.3653 0.0064 C 4.2329 0.6723 -0.0406 H 5.0824 1.3432 -0.0729 N 0.0063 2.0196 0.0001 C -1.0888 2.8450 0.0226 C 1.1012 2.8458 -0.0385 C 0.6858 4.2308 -0.0399 H 1.3594 5.0783 -0.0719 C -0.6744 4.2301 0.0005 H -1.3491 5.0775 0.0075 C -2.4256 -2.4181 -0.0635 C -2.4131 2.4203 0.0448 C 2.4263 2.4188 -0.0569 C 2.4126 -2.4209 0.0445 H -3.1950 -3.1849 -0.0962 H -3.1804 3.1897 0.0606 H 3.1958 3.1857 -0.0877 H 3.1797 -3.1906 0.0601 Fe -0.0009 -0.0009 0.0732 N 0.0009 0.0013 2.0556 C -0.7759 -0.7695 2.8954 C -0.4733 -0.4682 4.1949 N 0.5057 0.5036 4.1311 C 0.7618 0.7573 2.8240 H -1.4883 -1.4771 2.5023 H -0.8519 -0.8437 5.1327 H 0.9565 0.9516 4.9150 H 1.4865 1.4767 2.4750 C -0.0026 -0.0016 -3.3372 O -0.0016 -0.0012 -2.2085 62 N2 binding in a cubane-type RuIr3S4 cluster (Figure 9), reactant Ir 0.021789362 -2.216198226 0.57950506 Ir 1.203863654 0.215785072 -1.873395942 Ir -2.106507254 0.577773449 -0.448255745 Ru 0.792839297 1.162983488 1.578908057 S -0.725653389 -1.121672754 -1.418708235 S 1.811773536 -0.616270508 0.321091681 S -1.097614565 -0.321110561 1.560666382 S -0.031260144 1.786918282 -0.540707658 C -0.40035092 -3.773184818 2.183274294 C 0.982043816 -3.851703921 1.845362744 C 1.076518868 -4.242983378 0.454981032 C -0.252491754 -4.399520402 -0.038429582 C -1.180373606 -4.111686434 1.020548035 C 2.239268988 -0.831974795 -3.620059248 C 3.212444051 -0.042856301 -2.930389123 C 2.847284092 1.338148471 -3.028148319 C 1.617705183 1.402617832 -3.781750599 C 1.247634217 0.076461774 -4.147029555 C -4.118189052 -0.017128348 -1.35535647 C -3.642077431 1.161493153 -2.0377912 C -3.572411147 2.212942872 -1.065928523 C -4.00122572 1.704076371 0.199892548 C -4.331603069 0.309532121 0.012844761 N -0.125029745 2.843956584 2.865636495 N 2.610689865 2.53781051 1.731810126 C 1.043869263 3.617353711 3.351985145 C 2.090940299 3.821694921 2.260726132 C -0.860826375 2.272086001 4.010616527 C -1.040711143 3.709177015 2.097742233 C 3.555840938 1.90759279 2.675402245 C 3.303723536 2.772649068 0.452443961 H 0.727986258 4.600182342 3.743684749 H 1.480878456 3.069591148 4.193149625 H 2.913511058 4.444180597 2.656325087 H 1.650240391 4.363432923 1.418961658 H -1.701055138 1.683424908 3.637499151 H -1.233216365 3.062211934 4.685999593 H -0.203526899 1.603538873 4.574195719 H -0.523020014 4.146630991 1.2428762 H -1.446770402 4.515945517 2.732937579 H -1.857069907 3.097252424 1.71132487 H 3.062889151 1.692076638 3.627571751 H 4.425180722 2.560016022 2.869926858 H 3.900872375 0.963116223 2.24871946 H 3.665707648 1.81794288 0.06670086757 H 4.154517507 3.465148289 0.579164391 H 2.596367387 3.187254565 -0.268346116 H -0.799869318 -3.479545044 3.145384215 H 1.813631754 -3.655082416 2.50851887 H 1.989881178 -4.392974103 -0.10423353 H -0.51979832 -4.655664687 -1.055755658 H -2.258567906 -4.167000851 0.965056758 H 2.250607752 -1.906831754 -3.735817066 H 4.068072807 -0.432218518 -2.393395586 H 3.406048443 2.179032 -2.642010648 H 1.066926022 2.303117558 -4.019871452 H 0.365207741 -0.204800883 -4.706411026 H -4.257172812 -0.992758497 -1.802321889 H -3.406151242 1.243451815 -3.089678915 H -3.22786618 3.221428379 -1.256835795 H -4.09980527 2.264462281 1.11938153 H -4.669286605 -0.370418227 0.78358243 64 N2 binding in a cubane-type RuIr3S4 cluster (Figure 9), product Ir -0.007729 -2.222405 0.552148 Ir 1.225112 0.20917 -1.864256 Ir -2.101399 0.598703 -0.449836 Ru 0.823007 1.079267 1.68213 S -0.732116 -1.098486 -1.442025 S 1.803751 -0.649781 0.306599 S -1.125618 -0.332057 1.53625 S -0.004223 1.816346 -0.528101 N 1.388641 0.15655 3.302342 N 1.684213 -0.467122 4.194177 C -0.442363 -3.785128 2.146105 C 0.941551 -3.861283 1.815744 C 1.043991 -4.239082 0.42197 C -0.28293 -4.388352 -0.081752 C -1.216782 -4.110404 0.975641 C 2.209752 -0.832626 -3.627361 C 3.214293 -0.08571 -2.935026 C 2.8896 1.307261 -3.008028 C 1.661082 1.422375 -3.758267 C 1.24654 0.117001 -4.140348 C -4.080917 0.025442 -1.386525 C -3.606693 1.2123 -2.059386 C -3.551229 2.255612 -1.082188 C -3.994643 1.740191 0.177271 C -4.320235 0.346651 -0.018884 N -0.131973 2.8094 2.910103 N 2.626445 2.559219 1.739737 C 1.03324 3.610815 3.357959 C 2.044075 3.831118 2.236009 C -0.871163 2.295314 4.081981 C -1.057809 3.634223 2.108004 C 3.686585 2.077335 2.649023 C 3.226748 2.775589 0.409262 H 0.702896 4.589375 3.748081 H 1.503437 3.077247 4.189475 H 2.841283 4.507506 2.589882 H 1.558309 4.321588 1.388049 H -1.687191 1.657243 3.735858 H -1.282978 3.122689 4.683995 H -0.208447 1.695553 4.708393 H -0.555842 4.030542 1.225024 H -1.456944 4.46757 2.711023 H -1.87797 3.00322 1.763076 H 3.30322 1.95957 3.663384 H 4.534136 2.782901 2.670412 H 4.03757 1.103143 2.301498 H 3.649984 1.833515 0.055866 H 4.022137 3.539269 0.455918 H 2.453629 3.089846 -0.293563 H -0.845003 -3.496787 3.108416 H 1.76745 -3.665697 2.486129 H 1.96034 -4.386626 -0.132957 H -0.544612 -4.636872 -1.102353 H -2.294556 -4.167032 0.913912 H 2.187965 -1.904888 -3.764332 H 4.062792 -0.509568 -2.413012 H 3.477398 2.124596 -2.614468 H 1.134463 2.342986 -3.97274 H 0.352604 -0.127815 -4.698482 H -4.215931 -0.947194 -1.841079 H -3.354724 1.299507 -3.10701 H -3.200091 3.263861 -1.261777 H -4.108484 2.297946 1.09659 H -4.674555 -0.335979 0.741987