########################################### Section 3.1 ########################################### Section 3.1 / Cd_LI - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68688495240428 a.u. 9 Cd -0.40677 0.03226 0.04729 S 1.87988 0.07097 0.53369 O -2.54964 -0.00401 -0.40852 C 2.70854 -0.02173 -1.10394 H 2.48640 0.85489 -1.74444 H 3.78877 0.00589 -0.83782 H 2.50471 -0.97523 -1.63074 H -3.13052 0.79016 -0.47419 H -3.11824 -0.80971 -0.40564 Section 3.1 / Cd_SQ - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.33879034571646 a.u. 20 Cd -0.13260 0.04863 -0.29629 O -0.03178 -0.33093 2.31807 O 2.00101 -0.51051 -0.45974 N -0.22717 0.40470 -2.74883 S -2.47652 0.66289 -0.11672 H 0.73335 0.29516 2.15987 H -0.76607 0.24156 2.62857 H -1.21453 0.56888 -3.00131 H 0.10627 -0.41416 -3.28088 H 0.32216 1.21885 -3.06553 C 2.52700 0.31511 0.37525 C 4.03084 0.23079 0.57914 O 1.84615 1.15093 1.03634 H 4.53799 -0.15559 -0.32785 H 4.43794 1.22095 0.86718 H 4.23716 -0.47730 1.41287 C -3.04008 0.21421 1.56887 H -2.75262 0.98448 2.32104 H -4.15032 0.17675 1.54292 H -2.66889 -0.78004 1.89221 Section 3.1 / Cd_TH - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46612550158011 a.u. 14 Cd -0.13027 0.16994 -0.13245 O 0.53638 0.96956 1.86842 O 1.34121 0.80233 -1.72381 S -0.24149 -2.46994 -0.03391 N -2.18541 0.99589 -0.63087 H 0.08843 0.81903 2.73483 H 1.31155 1.55627 2.04036 H 2.26223 0.46624 -1.83798 H 1.23623 1.56333 -2.34370 H 0.91435 -2.76163 0.65364 H 0.29964 -2.77612 -1.26139 H -2.38729 1.00320 -1.64896 H -2.32839 1.97009 -0.30169 H -2.94252 0.43378 -0.19652 Section 3.1 / Cu_LI - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16294056518802 a.u. 9 Cu -0.57019 -0.16497 0.05638 S 1.51486 -0.31852 0.49594 O -2.45027 -0.02651 -0.33998 C 2.38741 0.04456 -1.05377 H 2.11647 1.06025 -1.41951 H 3.47681 -0.01092 -0.85414 H 2.10473 -0.69932 -1.83246 H -2.83838 0.23520 -1.20577 H -3.18242 -0.17483 0.30187 Section 3.1 / Cu_SQ - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.74709289996235 a.u. 20 Cu -0.35712 0.55752 0.13140 O -0.87071 0.96912 2.07718 O 1.55106 0.39264 0.66994 N 0.14881 0.15207 -1.78537 S -2.57448 0.74913 -0.49441 H -0.21298 1.57807 2.48620 H -1.70077 1.47696 1.86083 H 0.20500 1.02348 -2.33610 H -0.56292 -0.44694 -2.23055 H 1.11807 -0.30266 -1.70916 C 2.55870 -0.19474 0.10593 C 3.81398 -0.25837 0.97494 O 2.57813 -0.69274 -1.04153 H 3.61432 -0.88123 1.87480 H 4.65913 -0.69278 0.40477 H 4.08175 0.75774 1.33783 C -3.21974 -0.78927 0.27411 H -2.93823 -0.87445 1.34569 H -4.32990 -0.76648 0.20754 H -2.86550 -1.69657 -0.26314 Section 3.1 / Cu_TH - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.85192870449657 a.u. 14 Cu 0.06043 0.29545 -0.11147 O 0.33964 0.99970 1.79118 O 1.45324 1.13205 -1.36090 S 0.30545 -2.09380 -0.12480 N -1.77886 0.78177 -0.74049 H -0.10007 0.66244 2.60868 H 0.94895 1.72065 2.08409 H 2.16920 1.77081 -1.12397 H 1.55304 0.95298 -2.32689 H -0.00623 -2.52705 -1.39519 H -0.82579 -2.63671 0.44483 H -2.11119 0.27261 -1.58195 H -1.77098 1.79294 -0.98512 H -2.50105 0.65630 -0.00438 Section 3.1 / Cd_LI_W - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04020892089545 a.u. 7 Cd -0.00003 0.00304 0.00031 O -0.02551 0.00445 2.09184 O 0.02545 0.00163 -2.09115 H 0.54600 -0.56619 2.67462 H -0.61277 0.57381 2.66004 H -0.54624 -0.56959 -2.67318 H 0.61311 0.56993 -2.65998 Section 3.1 / Cd_SQ_W - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.69388900397365 a.u. 13 Cd -0.00069 -0.00010 -0.00037 O -1.49424 -0.01243 1.65960 O 1.65918 0.00131 1.49310 O 1.49290 0.01223 -1.66039 O -1.66040 -0.00151 -1.49371 H -1.44272 -0.54934 2.48717 H -2.31767 0.53091 1.70856 H 2.48671 -0.53613 1.44685 H 1.70557 0.54830 2.31425 H 1.45077 -0.52577 -2.48775 H 2.31340 0.56043 -1.70337 H -2.48735 -0.53980 -1.44713 H -1.70706 0.54523 -2.31499 Section 3.1 / Cd_TH_W - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70130114422540 a.u. 13 Cd -0.00000 -0.00375 0.00000 O -0.52511 -1.28502 1.73424 O 1.73400 1.27734 0.52503 O 0.52510 -1.28503 -1.73423 O -1.73399 1.27735 -0.52504 H -0.98227 -2.15983 1.69336 H -0.49979 -1.01038 2.68278 H 2.49352 1.01218 1.09829 H 1.97372 2.13442 0.09615 H 0.98225 -2.15984 -1.69334 H 0.49979 -1.01039 -2.68277 H -2.49350 1.01220 -1.09830 H -1.97370 2.13443 -0.09616 Section 3.1 / Cu_LI_W - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.41809276979450 a.u. 7 Cu 0.00005 0.00209 0.00031 O -0.02473 0.00199 1.90569 O 0.02483 0.00219 -1.90505 H 0.78135 0.00304 2.50858 H -0.84597 0.00270 2.48779 H -0.78136 0.00222 -2.50763 H 0.84582 0.00243 -2.48725 Section 3.1 / Cu_SQ_W - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10308639596110 a.u. 13 Cu 0.00084 -0.08260 0.00074 O -1.40596 -0.08362 1.40202 O 1.40217 -0.08446 1.40758 O 1.40815 -0.08158 -1.40106 O -1.40101 -0.08074 -1.40662 H -1.25121 -0.53618 2.27003 H -2.05949 0.64694 1.54250 H 2.26697 -0.54341 1.25326 H 1.55032 0.65120 2.05371 H 1.25641 -0.54522 -2.26385 H 2.04743 0.65921 -1.55344 H -2.26259 -0.54736 -1.25747 H -1.55360 0.66023 -2.04563 Section 3.1 / Cu_TH_W - RI-DFT(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.08767632364322 a.u. 13 Cu 0.00001 -0.02457 -0.00000 O -0.37785 -1.20522 1.62640 O 1.57541 1.11906 0.36600 O 0.37785 -1.20524 -1.62639 O -1.57537 1.11908 -0.36600 H -0.10190 -2.14554 1.76846 H -0.92186 -0.94840 2.41247 H 1.92880 1.22111 1.28725 H 1.81505 1.93904 -0.13711 H 0.10188 -2.14555 -1.76845 H 0.92183 -0.94841 -2.41248 H -1.92880 1.22111 -1.28725 H -1.81505 1.93904 0.13711 Section 3.1 / Cd_LI - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68701694038748 a.u. 9 Cd -0.45333 0.00000 0.06526 S 1.83218 0.00002 0.54103 O -2.59281 -0.00002 -0.38012 C 2.62337 -0.00009 -1.12100 H 2.38817 0.91539 -1.70218 H 3.71147 0.00563 -0.88278 H 2.39634 -0.92049 -1.69763 H -3.16580 0.80179 -0.40725 H -3.16610 -0.80165 -0.40598 Section 3.1 / Cd_SQ - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.33683489318685 a.u. 20 Cd -0.26648 -0.02082 -0.31221 O 0.05451 -0.08798 2.11976 O 1.86705 -0.12525 -0.59670 N -0.58797 0.04644 -2.74788 S -2.66476 0.09656 0.00759 H 1.08028 0.02902 2.04972 H -0.30991 0.73634 2.50781 H -1.60622 -0.03483 -2.89518 H -0.12326 -0.73370 -3.23702 H -0.26612 0.92435 -3.18309 C 2.76710 0.02190 0.32699 C 4.20144 -0.01404 -0.19195 O 2.56056 0.17782 1.55017 H 4.33565 0.75408 -0.98560 H 4.91946 0.16042 0.63488 H 4.40040 -1.00391 -0.66057 C -2.93203 -0.10933 1.81183 H -2.93512 0.87740 2.32896 H -3.93152 -0.57786 1.94994 H -2.15430 -0.75484 2.26727 Section 3.1 / Cd_TH - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46641329584816 a.u. 14 Cd -0.01336 0.24655 0.00212 O 1.19696 1.00544 1.73534 O 0.90891 0.95411 -1.92321 S -0.04951 -2.38729 0.04263 N -2.13012 1.03264 0.15837 H 1.09236 0.73762 2.67910 H 1.92390 1.67162 1.69602 H 1.74066 0.61074 -2.32743 H 0.64409 1.75247 -2.43935 H 1.27330 -2.64964 0.31512 H 0.08071 -2.62143 -1.30672 H -2.62537 1.05051 -0.75363 H -2.18113 1.99777 0.53748 H -2.71057 0.44530 0.78765 Section 3.1 / Cu_LI - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16289818497910 a.u. 9 Cu -0.59384 -0.00038 0.08462 S 1.48819 0.00056 0.55480 O -2.47388 -0.00122 -0.33994 C 2.34070 0.00014 -1.05132 H 2.03868 0.89385 -1.64450 H 3.43447 0.01715 -0.86154 H 2.06560 -0.91525 -1.62487 H -2.86065 0.01533 -1.24519 H -3.20837 0.01233 0.31653 Section 3.1 / Cu_SQ - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.74734576288074 a.u. 20 Cu -0.32741 0.23724 0.10744 O -0.84337 0.13460 2.09926 O 1.59340 0.20200 0.60320 N 0.18142 0.33846 -1.85680 S -2.55867 0.27818 -0.46844 H -0.21024 0.65022 2.65099 H -1.71374 0.61308 2.05757 H 0.18814 1.31791 -2.18508 H -0.50218 -0.17951 -2.43116 H 1.17576 -0.06235 -1.88288 C 2.63754 -0.18252 -0.06231 C 3.91203 -0.27618 0.77665 O 2.67608 -0.46842 -1.27872 H 3.78143 -1.05193 1.56471 H 4.77969 -0.53561 0.13575 H 4.09570 0.68952 1.29835 C -2.96333 -1.42885 0.08534 H -2.59078 -1.62725 1.11459 H -4.07114 -1.54356 0.08380 H -2.53860 -2.19329 -0.60434 Section 3.1 / Cu_TH - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.85225667890450 a.u. 14 Cu -0.02797 0.29653 0.00044 O 0.88276 1.05172 1.66372 O 0.87742 1.04463 -1.67042 S 0.15286 -2.07969 0.00549 N -1.96484 0.81984 0.00267 H 0.73552 0.75363 2.59344 H 1.56596 1.76425 1.70538 H 1.64236 1.66865 -1.71147 H 0.64089 0.83271 -2.60522 H -0.58255 -2.52605 -1.07069 H -0.74093 -2.55033 0.94271 H -2.56809 0.28999 -0.65643 H -2.02699 1.82191 -0.27374 H -2.40133 0.74131 0.94294 Section 3.1 / Cd_LI_W - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04019315319402 a.u. 7 Cd -0.00000 0.00000 -0.00000 O 0.00001 0.00000 2.09075 O -0.00001 0.00000 -2.09075 H 0.57527 -0.57504 2.66548 H -0.57541 0.57487 2.66549 H -0.57536 -0.57494 -2.66548 H 0.57551 0.57477 -2.66549 Section 3.1 / Cd_SQ_W - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.69396898361396 a.u. 13 Cd -0.00003 0.00001 0.00000 O 0.00458 -0.00005 2.22493 O 2.22551 -0.00001 -0.00461 O -0.00465 0.00006 -2.22494 O -2.22536 0.00003 0.00462 H 0.59015 -0.54383 2.80467 H -0.57795 0.54400 2.80747 H 2.80554 -0.54658 -0.58729 H 2.80783 0.54650 0.57583 H -0.58921 -0.54429 -2.80516 H 0.57892 0.54349 -2.80702 H -2.80539 -0.54277 0.59082 H -2.80769 0.54220 -0.57986 Section 3.1 / Cd_TH_W - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70141086421626 a.u. 13 Cd -0.00000 0.00017 -0.00000 O -1.43806 -1.27718 1.09331 O 1.09337 1.27692 1.43775 O 1.43778 -1.27721 -1.09365 O -1.09308 1.27755 -1.43741 H -1.78541 -2.14818 0.78408 H -1.97574 -1.00186 1.87456 H 1.37620 1.00795 2.34479 H 1.54115 2.13127 1.22636 H 1.78493 -2.14838 -0.78466 H 1.97552 -1.00179 -1.87482 H -1.37597 1.00890 -2.34453 H -1.54068 2.13194 -1.22578 Section 3.1 / Cu_LI_W - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.41791441974260 a.u. 7 Cu 0.00000 -0.00002 -0.00000 O -0.00000 -0.00010 1.90735 O 0.00001 0.00007 -1.90735 H 0.81386 0.00091 2.50017 H -0.81377 0.00083 2.50030 H -0.81390 -0.00012 -2.50013 H 0.81376 -0.00019 -2.50034 Section 3.1 / Cu_SQ_W - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10310609443411 a.u. 13 Cu 0.00006 -0.00852 0.00007 O -0.29627 -0.00852 1.96183 O 1.96218 -0.00864 0.29646 O 0.29646 -0.00852 -1.96210 O -1.96216 -0.00840 -0.29633 H 0.35160 -0.45267 2.56660 H -0.74010 0.72312 2.46021 H 2.56576 -0.45637 -0.35012 H 2.46099 0.72692 0.73336 H -0.34936 -0.45763 -2.56545 H 0.73184 0.72773 -2.46119 H -2.56631 -0.46038 0.34670 H -2.46174 0.72718 -0.73227 Section 3.1 / Cu_TH_W - RI-DFT+D(PBE) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.08785558050795 a.u. 13 Cu 0.00000 0.00556 -0.00000 O -0.14940 -1.17118 1.65741 O 1.60921 1.14806 0.14506 O 0.14940 -1.17115 -1.65743 O -1.60921 1.14805 -0.14505 H 0.14356 -2.11166 1.75580 H -0.57537 -0.91362 2.51283 H 2.09166 1.24824 1.00628 H 1.77323 1.96853 -0.38669 H -0.14354 -2.11163 -1.75584 H 0.57535 -0.91356 -2.51285 H -2.09169 1.24822 -1.00625 H -1.77327 1.96850 0.38673 Section 3.1 / Cd_LI - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68770232104066 a.u. 9 Cd -0.45272 -0.00000 0.06627 S 1.82746 -0.00000 0.53864 O -2.58348 0.00000 -0.37515 C 2.61812 -0.00001 -1.11899 H 2.37836 0.90490 -1.69686 H 3.69885 0.00294 -0.90161 H 2.38265 -0.90758 -1.69443 H -3.14971 0.79362 -0.47085 H -3.14974 -0.79355 -0.47128 Section 3.1 / Cd_SQ - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.34086775359935 a.u. 20 Cd -0.14159 -0.18518 -0.28534 O -0.08679 -0.53797 2.24707 O 2.01825 -0.73456 -0.40861 N -0.19378 0.15083 -2.69723 S -2.49929 0.41453 -0.15077 H 0.57638 0.18382 2.27571 H -0.89196 -0.20238 2.67396 H -1.17426 0.28197 -2.96328 H 0.18096 -0.64100 -3.22721 H 0.32730 0.98362 -2.98614 C 2.43854 0.23496 0.30532 C 3.92155 0.30663 0.59222 O 1.65471 1.09516 0.79326 H 4.49405 0.04801 -0.31255 H 4.19663 1.30841 0.95405 H 4.16911 -0.43890 1.36815 C -3.09289 0.02857 1.52759 H -2.72653 0.75728 2.27337 H -4.19339 0.10006 1.52000 H -2.82853 -0.99293 1.84778 Section 3.1 / Cd_TH - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46732169730944 a.u. 14 Cd -0.01206 0.24760 0.00175 O 1.17662 1.00721 1.74660 O 0.93273 0.95151 -1.91144 S -0.05026 -2.38547 0.04514 N -2.13122 1.03554 0.13169 H 1.01461 0.80799 2.69278 H 1.95079 1.60799 1.70983 H 1.72075 0.56728 -2.34980 H 0.67358 1.73775 -2.43672 H 1.23247 -2.72686 0.33323 H 0.02180 -2.71252 -1.27104 H -2.62385 1.04134 -0.77361 H -2.19254 2.00035 0.48954 H -2.71989 0.46927 0.76069 Section 3.1 / Cu_LI - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16158602276528 a.u. 9 Cu -0.61934 0.00008 0.08114 S 1.53640 0.00054 0.54971 O -2.51386 -0.00032 -0.33065 C 2.39437 -0.00095 -1.03836 H 2.09569 0.89074 -1.61661 H 3.47982 0.00696 -0.86068 H 2.10785 -0.90374 -1.60577 H -2.90869 0.01842 -1.22258 H -3.23597 -0.01823 0.32576 Section 3.1 / Cu_SQ - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.75423845394300 a.u. 20 Cu -0.19160 0.47283 0.01529 O -0.33716 0.39908 2.05272 O 1.77207 0.82870 0.16846 N -0.04374 0.54776 -2.05424 S -2.45065 0.06344 -0.16094 H 0.21587 0.95843 2.62612 H -1.28824 0.52366 2.25014 H 0.54478 1.27894 -2.46321 H -0.99028 0.58892 -2.44229 H 0.36894 -0.36160 -2.28689 C 2.18227 -0.38140 -0.00429 C 3.67653 -0.60966 0.08260 O 1.39378 -1.32227 -0.22905 H 4.01886 -0.38914 1.10832 H 3.92151 -1.65128 -0.17267 H 4.20208 0.08555 -0.59326 C -2.35230 -1.74265 0.12995 H -1.91272 -1.98131 1.11344 H -3.37319 -2.15986 0.09971 H -1.74925 -2.25280 -0.64056 Section 3.1 / Cu_TH - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.85518988877209 a.u. 14 Cu -0.02492 0.32282 0.00442 O 1.03927 1.03236 1.57957 O 0.82189 0.97435 -1.73927 S -0.01711 -2.16972 0.05146 N -1.91006 0.98651 0.11950 H 1.02897 0.68049 2.49560 H 1.65419 1.79697 1.57129 H 0.97217 1.90529 -2.01023 H 1.15186 0.41052 -2.47055 H 1.29326 -2.49947 0.19130 H -0.11140 -2.54720 -1.24921 H -2.55706 0.30214 0.54265 H -2.31398 1.21807 -0.80173 H -2.00286 1.84202 0.68980 Section 3.1 / Cd_LI_W - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04073257004461 a.u. 7 Cd 0.00000 -0.00010 -0.00000 O -0.00005 -0.00010 2.11262 O 0.00006 -0.00010 -2.11262 H 0.56513 -0.56477 2.69474 H -0.56582 0.56401 2.69470 H -0.56509 -0.56480 -2.69473 H 0.56585 0.56398 -2.69470 Section 3.1 / Cd_SQ_W - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.69522620434418 a.u. 13 Cd -0.00001 -0.00007 -0.00001 O -2.23486 -0.00007 0.06855 O 0.06855 -0.00008 2.23497 O 2.23489 -0.00007 -0.06857 O -0.06857 -0.00007 -2.23481 H -2.79931 -0.52345 0.67615 H -2.83576 0.52373 -0.50264 H 0.67314 -0.52671 2.79964 H -0.50026 0.52651 2.83569 H 2.79972 -0.52517 -0.67433 H 2.83546 0.52420 0.50253 H -0.67604 -0.52336 -2.79949 H 0.50351 0.52298 -2.83552 Section 3.1 / Cd_TH_W - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70257730429660 a.u. 13 Cd -0.00000 0.00004 -0.00000 O -1.17473 -1.28209 1.38093 O 1.38088 1.28181 1.17467 O 1.17470 -1.28190 -1.38114 O -1.38085 1.28203 -1.17447 H -1.55021 -2.16540 1.17845 H -1.50232 -1.02956 2.27043 H 1.82132 1.04120 2.01752 H 1.74324 2.15121 0.90069 H 1.55015 -2.16525 -1.17879 H 1.50230 -1.02924 -2.27059 H -1.82129 1.04157 -2.01736 H -1.74320 2.15140 -0.90034 Section 3.1 / Cu_LI_W - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.42050947168474 a.u. 7 Cu 0.00000 0.00006 -0.00000 O 0.00001 0.00009 1.89684 O -0.00001 0.00003 -1.89684 H 0.80167 0.00049 2.48022 H -0.80165 0.00023 2.48022 H -0.80167 0.00016 -2.48022 H 0.80165 -0.00010 -2.48023 Section 3.1 / Cu_SQ_W - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10683864965688 a.u. 13 Cu 0.00003 0.00001 0.00005 O -0.01761 0.00005 1.98768 O 1.98802 -0.00008 0.01770 O 0.01768 -0.00003 -1.98793 O -1.98812 0.00010 -0.01760 H 0.58539 -0.51156 2.56894 H -0.63162 0.51117 2.55775 H 2.56880 -0.51584 -0.58225 H 2.55872 0.51727 0.62592 H -0.58148 -0.51659 -2.56881 H 0.62630 0.51701 -2.55846 H -2.56954 -0.52014 0.57788 H -2.55816 0.51896 -0.62515 Section 3.1 / Cu_TH_W - RI-MP2 optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.09022722403762 a.u. 13 Cu 0.00000 0.00930 0.00000 O -0.02465 -1.16865 1.66569 O 1.61448 1.15097 0.02387 O 0.02460 -1.16866 -1.66569 O -1.61442 1.15105 -0.02387 H 0.34997 -2.06888 1.77746 H -0.47841 -0.94141 2.50555 H 2.32680 1.08916 0.69751 H 1.81364 1.91779 -0.55614 H -0.35006 -2.06887 -1.77745 H 0.47836 -0.94144 -2.50555 H -2.32675 1.08927 -0.69751 H -1.81356 1.91788 0.55614 Section 3.1 / Cd_LI - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68730231008851 a.u. 9 Cd -0.45843 -0.00147 0.08243 S 1.84206 -0.00142 0.54439 O -2.60767 -0.00153 -0.34916 C 2.65603 0.00196 -1.11002 H 2.42936 0.91242 -1.68493 H 3.73234 0.00181 -0.86281 H 2.42990 -0.90643 -1.68839 H -3.17285 0.79331 -0.42952 H -3.17242 -0.79647 -0.43149 Section 3.1 / Cd_SQ - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.33792805467704 a.u. 20 Cd -0.28702 0.02405 -0.26491 O -0.23843 0.06398 2.21518 O 1.84775 0.04760 -0.30711 N -0.33606 -0.01625 -2.76778 S -2.71362 -0.00273 -0.21693 H 0.77121 0.10292 2.27329 H -0.59107 0.85693 2.65388 H -1.31143 -0.16484 -3.04396 H 0.22801 -0.77367 -3.16465 H -0.01572 0.85818 -3.19456 C 2.66041 0.12828 0.69371 C 4.13283 0.14486 0.30351 O 2.34230 0.18553 1.88885 H 4.32535 0.97267 -0.40173 H 4.76827 0.25366 1.19542 H 4.38641 -0.79340 -0.22211 C -3.22032 -0.09272 1.54613 H -3.31910 0.91802 1.98066 H -4.20915 -0.58149 1.57845 H -2.50528 -0.67481 2.14484 Section 3.1 / Cd_TH - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46708004033280 a.u. 14 Cd -0.00407 0.25770 0.01052 O 1.19636 1.02706 1.75258 O 0.92777 0.96773 -1.91667 S -0.02882 -2.39832 0.05628 N -2.13475 1.03807 0.15473 H 1.10042 0.75433 2.68860 H 1.90913 1.69854 1.71746 H 1.74978 0.62287 -2.32245 H 0.63843 1.72975 -2.46032 H 1.28549 -2.68949 0.28498 H 0.03135 -2.67227 -1.28007 H -2.62961 1.04415 -0.74915 H -2.19276 2.00069 0.51874 H -2.71159 0.46303 0.78639 Section 3.1 / Cu_LI - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16284487784947 a.u. 9 Cu -0.61355 0.00146 0.07940 S 1.49988 -0.00510 0.54708 O -2.50356 0.00733 -0.33884 C 2.38506 -0.00034 -1.04192 H 2.09730 0.89187 -1.62680 H 3.46617 0.01110 -0.83508 H 2.11628 -0.90501 -1.61721 H -2.89165 0.01096 -1.23444 H -3.22767 0.00585 0.31646 Section 3.1 / Cu_SQ - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.74886950949769 a.u. 20 Cu -0.31049 0.20907 0.07553 O -0.82208 0.05595 2.04546 O 1.60249 0.15529 0.56814 N 0.19976 0.36179 -1.88924 S -2.55978 0.27231 -0.50370 H -0.14741 0.42511 2.64624 H -1.66323 0.55025 2.12659 H 0.16659 1.33514 -2.20840 H -0.44958 -0.17476 -2.47004 H 1.18977 0.00829 -1.93130 C 2.66785 -0.16388 -0.08394 C 3.92519 -0.26624 0.77562 O 2.73786 -0.38123 -1.30098 H 3.79118 -1.05603 1.53714 H 4.80247 -0.49757 0.15193 H 4.08886 0.68194 1.31864 C -3.08325 -1.41882 -0.00444 H -2.77510 -1.66227 1.02683 H -4.18569 -1.46299 -0.05555 H -2.68067 -2.18859 -0.68666 Section 3.1 / Cu_TH - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.85360319360586 a.u. 14 Cu -0.03480 0.30596 0.00755 O 0.87439 1.03242 1.69418 O 0.88420 1.08238 -1.65257 S 0.14223 -2.12675 -0.02799 N -1.96128 0.83335 0.00999 H 0.86910 0.60744 2.57696 H 1.43585 1.83210 1.77294 H 1.61893 1.73096 -1.67368 H 0.70156 0.83734 -2.58330 H -0.54228 -2.52702 -1.14117 H -0.79009 -2.59745 0.85381 H -2.63733 0.09596 -0.23711 H -2.10374 1.60501 -0.66150 H -2.23365 1.19156 0.93911 Section 3.1 / Cd_LI_W - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04099412188970 a.u. 7 Cd 0.00002 -0.00033 0.00005 O -0.00011 -0.00034 2.09431 O 0.00016 -0.00032 -2.09424 H 0.56780 -0.57051 2.66812 H -0.56894 0.56903 2.66799 H -0.56902 -0.56923 -2.66804 H 0.57032 0.56770 -2.66793 Section 3.1 / Cd_SQ_W - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.69513207494009 a.u. 13 Cd -0.00005 0.00139 0.00028 O -2.23025 0.00179 0.13895 O 0.13862 0.00133 2.23053 O 2.23023 0.00100 -0.13839 O -0.13871 0.00145 -2.22981 H -2.77241 -0.53036 0.75841 H -2.84404 0.53979 -0.40392 H 0.75296 -0.53635 2.77307 H -0.40105 0.54277 2.84413 H 2.77278 -0.53538 -0.75384 H 2.84390 0.53833 0.40527 H -0.75804 -0.53061 -2.77219 H 0.40667 0.53704 -2.84349 Section 3.1 / Cd_TH_W - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70258667209589 a.u. 13 Cd -0.00000 -0.00152 0.00000 O -1.49455 -1.28231 1.02261 O 1.02269 1.27884 1.49469 O 1.49463 -1.28193 -1.02297 O -1.02277 1.27919 -1.49432 H -1.84817 -2.13224 0.68530 H -2.00905 -1.04829 1.82371 H 1.23283 1.03267 2.42011 H 1.45074 2.14284 1.31717 H 1.84837 -2.13189 -0.68586 H 2.00904 -1.04769 -1.82407 H -1.23294 1.03325 -2.41980 H -1.45081 2.14315 -1.31658 Section 3.1 / Cu_LI_W - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.42039842681044 a.u. 7 Cu -0.00005 0.00028 0.00003 O 0.00011 -0.08433 1.88602 O -0.00020 0.08489 -1.88596 H 0.80508 0.03279 2.45894 H -0.80479 0.03284 2.45903 H -0.80518 -0.03225 -2.45887 H 0.80469 -0.03233 -2.45897 Section 3.1 / Cu_SQ_W - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10717168128861 a.u. 13 Cu -0.00090 0.07648 0.00050 O -0.79836 0.07692 1.80529 O 1.80416 0.07704 0.79809 O 0.79675 0.07604 -1.80470 O -1.80623 0.07591 -0.79720 H -0.48605 -0.46346 2.56260 H -1.56739 0.61701 2.08822 H 2.56024 -0.46610 0.48755 H 2.09063 0.62462 1.56052 H 0.48753 -0.46888 -2.56003 H 1.55898 0.62374 -2.09142 H -2.56002 -0.47362 -0.49238 H -2.09233 0.62363 -1.55966 Section 3.1 / Cu_TH_W - DFT(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.09042092109524 a.u. 13 Cu -0.00001 0.02364 0.00000 O -0.15371 -1.15031 1.65305 O 1.59396 1.15564 0.14824 O 0.15373 -1.15027 -1.65307 O -1.59401 1.15560 -0.14822 H 0.14170 -2.08048 1.75694 H -0.58930 -0.89288 2.49375 H 2.14073 1.20225 0.96403 H 1.82105 1.92230 -0.42275 H -0.14163 -2.08046 -1.75697 H 0.58930 -0.89281 -2.49377 H -2.14078 1.20221 -0.96401 H -1.82114 1.92223 0.42279 Section 3.1 / Cd_LI - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68751325801975 a.u. 9 Cd -0.44314 -0.00159 0.08704 S 1.84890 -0.00180 0.56669 O -2.58132 -0.00140 -0.36041 C 2.63558 0.00189 -1.10502 H 2.39290 0.91337 -1.67519 H 3.71852 0.00254 -0.88180 H 2.39459 -0.90806 -1.67834 H -3.14400 0.79485 -0.44000 H -3.14370 -0.79761 -0.44246 Section 3.1 / Cd_SQ - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.33826920610295 a.u. 20 Cd -0.28995 -0.02349 -0.27285 O -0.24736 -0.03795 2.17766 O 1.84711 -0.06139 -0.31022 N -0.33279 -0.00894 -2.73741 S -2.71394 0.01951 -0.23047 H 0.74490 0.14582 2.24989 H -0.73212 0.71024 2.56361 H -1.31554 -0.11790 -3.00444 H 0.20784 -0.77700 -3.14497 H 0.01822 0.86724 -3.13399 C 2.64281 0.16488 0.68165 C 4.12058 0.15634 0.30990 O 2.30350 0.37548 1.85380 H 4.30802 0.90331 -0.48387 H 4.74329 0.37505 1.19257 H 4.38791 -0.83369 -0.10488 C -3.15985 -0.08536 1.54953 H -3.06790 0.90021 2.04496 H -4.21770 -0.40012 1.60656 H -2.53171 -0.81549 2.08316 Section 3.1 / Cd_TH - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46744049042411 a.u. 14 Cd -0.00526 0.25318 0.01038 O 1.19120 1.01886 1.74227 O 0.92155 0.95590 -1.90759 S -0.03369 -2.38911 0.05883 N -2.12656 1.03380 0.15429 H 1.08725 0.75018 2.67800 H 1.90692 1.68612 1.70357 H 1.74311 0.60907 -2.31117 H 0.63240 1.72084 -2.44618 H 1.28594 -2.65381 0.28824 H 0.03368 -2.63396 -1.28262 H -2.61800 1.03939 -0.75139 H -2.17981 1.99641 0.51890 H -2.70158 0.45698 0.78606 Section 3.1 / Cu_LI - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16287683329119 a.u. 9 Cu -0.59592 0.00197 0.08602 S 1.51096 -0.00313 0.56812 O -2.48480 0.00653 -0.34620 C 2.36968 -0.00038 -1.03898 H 2.06868 0.89403 -1.61716 H 3.45656 0.00908 -0.85385 H 2.08431 -0.90578 -1.60839 H -2.86701 0.01135 -1.24476 H -3.21421 0.00446 0.30386 Section 3.1 / Cu_SQ - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.74892840290465 a.u. 20 Cu -0.32376 0.21436 0.04024 O -0.85835 0.02306 2.00860 O 1.57813 0.17105 0.55256 N 0.21004 0.40538 -1.92523 S -2.55710 0.26522 -0.56137 H -0.17654 0.35926 2.62115 H -1.69611 0.51678 2.12043 H 0.23189 1.38924 -2.21365 H -0.46378 -0.08182 -2.52316 H 1.18153 0.00540 -1.97109 C 2.64231 -0.18314 -0.08480 C 3.89124 -0.27683 0.78921 O 2.71593 -0.43573 -1.29391 H 3.73124 -1.03435 1.57986 H 4.76974 -0.54857 0.18085 H 4.06466 0.69118 1.29608 C -3.02606 -1.41265 0.03900 H -2.65811 -1.59450 1.06494 H -4.12984 -1.48562 0.04328 H -2.63234 -2.20495 -0.62513 Section 3.1 / Cu_TH - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.85406033311483 a.u. 14 Cu -0.02956 0.29894 0.00986 O 0.87475 1.02468 1.68851 O 0.88381 1.07250 -1.64356 S 0.14971 -2.10964 -0.02397 N -1.96060 0.82415 0.01235 H 0.86455 0.60061 2.57146 H 1.43921 1.82217 1.76465 H 1.62164 1.71722 -1.66364 H 0.69360 0.83183 -2.57365 H -0.52518 -2.48109 -1.15268 H -0.80923 -2.55761 0.84066 H -2.63563 0.07494 -0.20311 H -2.11709 1.57348 -0.68265 H -2.22690 1.21109 0.93299 Section 3.1 / Cd_LI_W - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04098528999623 a.u. 7 Cd 0.00002 -0.00021 0.00004 O -0.00001 -0.00022 2.09311 O 0.00004 -0.00020 -2.09303 H 0.56931 -0.57000 2.66591 H -0.57056 0.56834 2.66590 H -0.57053 -0.56872 -2.66584 H 0.57194 0.56701 -2.66582 Section 3.1 / Cd_SQ_W - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.69522492200002 a.u. 13 Cd -0.00008 0.00281 0.00055 O -2.21902 0.00384 0.14002 O 0.13941 0.00267 2.21988 O 2.21896 0.00178 -0.13893 O -0.13956 0.00295 -2.21854 H -2.75827 -0.53043 0.75923 H -2.83006 0.53782 -0.40882 H 0.75465 -0.53604 2.75926 H -0.40561 0.54066 2.83082 H 2.75831 -0.53460 -0.75622 H 2.82998 0.53648 0.40923 H -0.75931 -0.53062 -2.75786 H 0.41122 0.53486 -2.82963 Section 3.1 / Cd_TH_W - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70268227125547 a.u. 13 Cd -0.00000 -0.00139 0.00000 O -1.48866 -1.27725 1.01887 O 1.01869 1.27371 1.48842 O 1.48874 -1.27687 -1.01923 O -1.01877 1.27407 -1.48806 H -1.84158 -2.12563 0.67845 H -2.00615 -1.03766 1.81574 H 1.23091 1.02303 2.41159 H 1.44897 2.13523 1.30717 H 1.84178 -2.12528 -0.67901 H 2.00614 -1.03706 -1.81609 H -1.23102 1.02362 -2.41128 H -1.44904 2.13554 -1.30657 Section 3.1 / Cu_LI_W - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.42017743787363 a.u. 7 Cu -0.00006 0.00041 0.00003 O 0.00012 -0.08134 1.88975 O -0.00024 0.08216 -1.88974 H 0.80518 0.03157 2.46473 H -0.80486 0.03168 2.46481 H -0.80525 -0.03129 -2.46468 H 0.80477 -0.03130 -2.46468 Section 3.1 / Cu_SQ_W - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10721506864854 a.u. 13 Cu -0.00092 0.07714 0.00032 O -0.79652 0.07740 1.80302 O 1.80207 0.07801 0.79605 O 0.79481 0.07689 -1.80267 O -1.80410 0.07627 -0.79549 H -0.47665 -0.45563 2.56246 H -1.57384 0.60820 2.08103 H 2.56036 -0.45794 0.47835 H 2.08295 0.61584 1.56751 H 0.47778 -0.46024 -2.56042 H 1.56659 0.61418 -2.08367 H -2.56048 -0.46505 -0.48232 H -2.08505 0.61427 -1.56680 Section 3.1 / Cu_TH_W - DFT+D(B3-LYP) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.09048377467366 a.u. 13 Cu -0.00001 0.02185 0.00000 O -0.15301 -1.14762 1.64675 O 1.59262 1.15290 0.14801 O 0.15303 -1.14758 -1.64677 O -1.59267 1.15285 -0.14798 H 0.14133 -2.07826 1.74736 H -0.58929 -0.88957 2.48677 H 2.13940 1.20113 0.96412 H 1.81859 1.91884 -0.42462 H -0.14126 -2.07823 -1.74739 H 0.58929 -0.88950 -2.48680 H -2.13945 1.20108 -0.96409 H -1.81867 1.91877 0.42467 Section 3.1 / Cd_LI - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68761138511206 a.u. 9 Cd -0.39505 0.03201 0.05950 S 1.88449 0.07121 0.54332 O -2.52397 -0.00460 -0.39236 C 2.68639 -0.02042 -1.09765 H 2.46002 0.85298 -1.72984 H 3.76499 -0.00090 -0.85760 H 2.46932 -0.96368 -1.62384 H -3.09574 0.77994 -0.50708 H -3.08732 -0.80305 -0.41876 Section 3.1 / Cd_SQ - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.34011485309077 a.u. 20 Cd -0.11945 0.05080 -0.28016 O -0.03245 -0.33156 2.27540 O 1.98411 -0.56720 -0.44424 N -0.20188 0.41305 -2.70120 S -2.43762 0.73186 -0.09935 H 0.70335 0.31797 2.21339 H -0.79402 0.15436 2.63014 H -1.18009 0.32528 -2.99465 H 0.35829 -0.26365 -3.22788 H 0.11918 1.34905 -2.96672 C 2.50708 0.29427 0.32942 C 3.99249 0.21773 0.55762 O 1.82846 1.16494 0.91768 H 4.50250 -0.26535 -0.29140 H 4.40713 1.22163 0.74543 H 4.17983 -0.39528 1.45872 C -3.00926 0.23533 1.55881 H -2.70559 0.96229 2.33837 H -4.11344 0.22556 1.54201 H -2.66932 -0.77570 1.84379 Section 3.1 / Cd_TH - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46787617673283 a.u. 14 Cd -0.00854 0.24841 0.00637 O 1.18841 0.98589 1.74317 O 0.92037 0.96760 -1.89920 S -0.04971 -2.36862 0.02353 N -2.11359 1.03327 0.15818 H 1.03973 0.76329 2.68434 H 1.94265 1.60887 1.71254 H 1.77963 0.68606 -2.27317 H 0.57722 1.67537 -2.48134 H 1.25619 -2.65305 0.30965 H 0.09082 -2.60994 -1.31468 H -2.66404 0.90861 -0.70452 H -2.16744 2.03885 0.37940 H -2.65457 0.55925 0.89733 Section 3.1 / Cu_LI - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16331054883256 a.u. 9 Cu -0.57033 -0.15782 0.05369 S 1.52942 -0.31223 0.49741 O -2.44713 -0.01981 -0.34292 C 2.38483 0.04277 -1.04716 H 2.11457 1.05506 -1.40320 H 3.47103 -0.02011 -0.87342 H 2.08099 -0.68810 -1.82063 H -2.83211 0.22278 -1.20485 H -3.17224 -0.17760 0.28965 Section 3.1 / Cu_SQ - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.74915772662303 a.u. 20 Cu -0.35773 0.51688 0.06672 O -0.89498 0.86543 1.98689 O 1.52136 0.36135 0.62071 N 0.17611 0.17054 -1.84128 S -2.55280 0.69857 -0.58042 H -0.15458 1.24066 2.49772 H -1.64252 1.49281 1.95116 H 0.27421 1.04819 -2.36083 H -0.54344 -0.38567 -2.31050 H 1.10660 -0.31265 -1.78483 C 2.54613 -0.21011 0.10145 C 3.76958 -0.21027 0.99356 O 2.60215 -0.73002 -1.01473 H 3.55345 -0.77246 1.92033 H 4.63085 -0.66489 0.47808 H 4.01460 0.82384 1.29660 C -3.21597 -0.73868 0.32766 H -2.97926 -0.70185 1.40658 H -4.31600 -0.73605 0.21762 H -2.84118 -1.69508 -0.08160 Section 3.1 / Cu_TH - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.85455586872058 a.u. 14 Cu -0.03785 0.30074 0.00778 O 0.85829 1.00145 1.68563 O 0.87053 1.09140 -1.62450 S 0.14263 -2.08742 -0.05613 N -1.93546 0.81454 0.01499 H 0.80000 0.60348 2.57792 H 1.47519 1.75819 1.76066 H 1.53031 1.81473 -1.64403 H 0.77320 0.78296 -2.54819 H -0.56029 -2.45894 -1.17050 H -0.79524 -2.56324 0.81960 H -2.62660 0.05090 -0.02366 H -2.12951 1.43327 -0.78954 H -2.14212 1.36120 0.86720 Section 3.1 / Cd_LI_W - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04118733893381 a.u. 7 Cd -0.00000 0.00242 0.00036 O -0.02602 0.00385 2.09143 O 0.02602 0.00100 -2.09072 H 0.53434 -0.56073 2.67646 H -0.60067 0.56926 2.66161 H -0.53461 -0.56410 -2.67499 H 0.60094 0.56538 -2.66165 Section 3.1 / Cd_SQ_W - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.69548129775808 a.u. 13 Cd -0.00023 0.00263 0.00009 O -1.48262 -0.00778 1.65079 O 1.65057 0.00422 1.48259 O 1.48219 0.01305 -1.65064 O -1.65089 0.00104 -1.48228 H -1.44178 -0.55267 2.46336 H -2.29826 0.53151 1.70280 H 2.46640 -0.53583 1.44269 H 1.69920 0.54499 2.29746 H 1.44567 -0.52714 -2.46653 H 2.29413 0.55825 -1.69875 H -2.46294 -0.54491 -1.44563 H -1.70304 0.54598 -2.29414 Section 3.1 / Cd_TH_W - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70301992134330 a.u. 13 Cd 0.00004 -0.00130 -0.00002 O -1.48172 -1.27155 1.01439 O 1.01470 1.26823 1.48208 O 1.48190 -1.27091 -1.01511 O -1.01472 1.26895 -1.48143 H -1.81126 -2.13919 0.70226 H -2.01853 -1.02314 1.79480 H 1.23053 1.02149 2.40478 H 1.43792 2.13414 1.30879 H 1.81575 -2.13602 -0.70035 H 2.01451 -1.02433 -1.79893 H -1.23594 1.02041 -2.40240 H -1.43316 2.13729 -1.30887 Section 3.1 / Cu_LI_W - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.42112200220697 a.u. 7 Cu 0.00000 0.00237 0.00035 O -0.02417 0.00250 1.86969 O 0.02418 0.00224 -1.86899 H 0.77280 0.00270 2.46940 H -0.83633 0.00244 2.44866 H -0.77281 0.00206 -2.46867 H 0.83632 0.00236 -2.44799 Section 3.1 / Cu_SQ_W - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10764013499409 a.u. 13 Cu -0.00010 0.00147 0.00040 O -1.30526 0.00041 1.45513 O 1.45484 0.00133 1.30575 O 1.30515 0.00251 -1.45442 O -1.45514 0.00159 -1.30505 H -1.24263 -0.53577 2.27402 H -2.12486 0.53846 1.48282 H 2.27277 -0.53649 1.24452 H 1.48472 0.54327 2.12272 H 1.24277 -0.53320 -2.27364 H 2.12302 0.54314 -1.48316 H -2.27127 -0.53923 -1.24624 H -1.48558 0.54492 -2.12107 Section 3.1 / Cu_TH_W - DFT(M06) optimized, L-M-L constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.09091770719135 a.u. 13 Cu -0.00000 0.02665 -0.00000 O -0.14908 -1.13549 1.63668 O 1.57724 1.14656 0.14368 O 0.14910 -1.13544 -1.63671 O -1.57731 1.14657 -0.14367 H 0.15843 -2.06004 1.74748 H -0.60915 -0.88779 2.46626 H 2.14346 1.16342 0.94652 H 1.79595 1.92830 -0.40872 H -0.15833 -2.06003 -1.74750 H 0.60920 -0.88774 -2.46627 H -2.14353 1.16344 -0.94651 H -1.79609 1.92826 0.40878 Section 3.1 / Cd_LI - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68695642104535 a.u. 9 Cd 0.01760 0.04789 -0.08907 S 2.35540 0.08554 -0.06852 O -2.16732 -0.01564 0.05599 C 2.84788 0.41334 -1.80735 H 2.51128 1.40704 -2.16384 H 3.95940 0.41913 -1.75430 H 2.53730 -0.39605 -2.49777 H -2.74608 0.74531 0.29749 H -2.72048 -0.83068 0.01107 Section 3.1 / Cd_SQ - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.34474969609539 a.u. 20 Cd -0.81451 -0.46799 -0.43509 O 0.45084 -2.37440 0.48944 O 1.32984 0.06594 0.10578 N -0.24785 -0.86549 -2.60412 S -2.83195 0.05870 0.75741 H 1.12057 -1.63440 0.61552 H 0.14345 -2.63322 1.38597 H -0.87605 -0.48864 -3.32957 H -0.05840 -1.85602 -2.82237 H 0.67209 -0.32490 -2.58981 C 2.21761 0.46618 -0.76328 C 3.54542 0.91008 -0.15626 O 2.05414 0.50872 -1.99920 H 3.98416 0.08454 0.44603 H 4.25728 1.21433 -0.94858 H 3.37275 1.75839 0.54149 C -2.22308 1.23083 2.04240 H -1.82689 2.16849 1.59928 H -3.10009 1.48846 2.67418 H -1.44548 0.78162 2.69576 Section 3.1 / Cd_TH - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46827107356535 a.u. 14 Cd -0.16219 -0.00636 -0.26305 O 0.05031 -0.13381 1.99627 O 2.07014 0.04211 -0.65850 S -1.06960 -2.41222 -0.77111 N -1.02976 1.98885 -0.85340 H -0.13283 -0.93707 2.53979 H 0.18340 0.61204 2.62834 H 2.75791 -0.14436 0.02447 H 2.54173 0.19269 -1.51209 H -0.31729 -2.72052 -1.88173 H -2.19788 -2.11228 -1.50011 H -1.28327 2.04230 -1.85876 H -0.37106 2.77291 -0.68181 H -1.89578 2.21780 -0.32812 Section 3.1 / Cu_LI - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16303376395160 a.u. 9 Cu 0.02578 -0.11452 -0.14247 S 2.15270 -0.30427 -0.17031 O -1.89141 -0.00808 0.00687 C 2.72132 0.45398 -1.71838 H 2.40357 1.51968 -1.76366 H 3.82754 0.38364 -1.74863 H 2.28128 -0.08323 -2.58868 H -2.50618 0.39465 -0.64798 H -2.41964 -0.36597 0.75696 Section 3.1 / Cu_SQ - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.75246159185076 a.u. 20 Cu -0.04919 0.15256 0.04195 O 0.41023 0.14949 2.07888 O 1.93814 0.12785 -0.09182 N -0.48744 -0.30305 -1.84798 S -2.02645 1.16622 0.68595 H 1.33236 0.49599 1.97434 H -0.21625 0.91912 2.23044 H -1.10598 0.40787 -2.26808 H -0.93702 -1.22469 -1.96578 H 0.49144 -0.30312 -2.28256 C 2.64102 -0.00602 -1.17742 C 4.14790 0.12720 -0.97413 O 2.18389 -0.22870 -2.31817 H 4.50140 -0.63933 -0.25020 H 4.68098 0.00648 -1.93785 H 4.38610 1.12106 -0.53558 C -2.89151 -0.25328 1.45989 H -2.24360 -0.79047 2.18545 H -3.77834 0.13818 2.00502 H -3.25380 -0.97214 0.69263 Section 3.1 / Cu_TH - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.85960542946066 a.u. 14 Cu -0.02843 0.10257 -0.22529 O 0.72084 0.85311 1.55749 O 1.66057 -0.94581 -0.31303 S -1.10976 -1.41407 -1.85514 N -1.61850 1.32672 -0.27203 H 0.29489 0.74166 2.44310 H 1.34099 1.62011 1.62852 H 2.19384 -0.98909 0.51872 H 2.27744 -1.04385 -1.07847 H -0.31161 -2.52207 -1.67089 H -0.49838 -1.04980 -3.03667 H -1.76816 1.77585 -1.19787 H -1.50070 2.09938 0.41205 H -2.50922 0.84738 -0.03031 Section 3.1 / Cd_LI_W - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04020928951451 a.u. 7 Cd -0.00001 0.00265 0.00037 O -0.02076 0.00216 2.09194 O 0.02029 0.00299 -2.09120 H 0.54826 -0.57273 2.67297 H -0.60035 0.57760 2.66188 H -0.54803 -0.57251 -2.67231 H 0.60060 0.57779 -2.66104 Section 3.1 / Cd_SQ_W - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70245154998912 a.u. 13 Cd 0.00133 0.00276 0.00264 O -0.07675 1.29133 1.80373 O 1.78120 -1.31608 0.05779 O 0.08102 1.34132 -1.76171 O -1.78440 -1.30557 -0.10053 H 0.46555 2.09977 1.97055 H -0.67701 1.16922 2.57886 H 1.91994 -2.13501 -0.47660 H 2.56963 -1.20395 0.64247 H -0.44870 2.16369 -1.89815 H 0.67247 1.23360 -2.54571 H -1.94919 -2.11792 0.43654 H -2.55509 -1.18726 -0.70726 Section 3.1 / Cd_TH_W - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70245809122861 a.u. 13 Cd 0.00138 -0.00518 0.00066 O -0.02761 0.07040 2.21541 O 2.10284 0.11319 -0.69279 O -0.93367 -1.89370 -0.68419 O -1.15531 1.69610 -0.82279 H -0.60370 0.65478 2.76539 H 0.57196 -0.41991 2.82840 H 2.52594 -0.47836 -1.36133 H 2.80016 0.72411 -0.35207 H -1.17445 -2.65892 -0.10786 H -1.22140 -2.11056 -1.60391 H -2.13908 1.76348 -0.87889 H -0.77620 2.49410 -1.26482 Section 3.1 / Cu_LI_W - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.41807393325331 a.u. 7 Cu 0.00036 0.00220 -0.00007 O 0.00064 0.00452 1.90589 O 0.00015 0.00001 -1.90603 H 0.81413 0.05193 2.49652 H -0.81266 0.05197 2.49678 H -0.81334 -0.04725 -2.49669 H 0.81346 -0.04737 -2.49691 Section 3.1 / Cu_SQ_W - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10260557694625 a.u. 13 Cu 0.00012 0.04951 0.00010 O -0.14927 -0.08347 1.97919 O 1.97938 -0.08017 0.14965 O 0.14904 -0.07871 -1.97916 O -1.97931 -0.08075 -0.14973 H 0.56317 -0.56139 2.47640 H -0.50358 0.63277 2.56560 H 2.47721 -0.56032 -0.56085 H 2.56469 0.63832 0.50122 H -0.56358 -0.55549 -2.47721 H 0.50336 0.63899 -2.56375 H -2.47657 -0.56221 0.56028 H -2.56466 0.63878 -0.49912 Section 3.1 / Cu_TH_W - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10300169581467 a.u. 13 Cu -0.00614 -0.00950 0.00882 O 0.46796 -0.99357 1.66526 O 1.77943 0.87313 0.04262 O -1.67130 -1.09144 0.04146 O -0.70235 0.98718 -1.56713 H 0.42030 -1.98279 1.71224 H 1.21837 -0.68765 2.23555 H 1.90295 1.85245 -0.03785 H 2.60976 0.43225 -0.27040 H -2.24795 -1.13552 0.84685 H -2.24746 -1.15690 -0.76211 H -0.15961 1.16750 -2.37559 H -1.39310 1.69438 -1.49851 Section 3.1 / Cd_LI - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68710404161789 a.u. 9 Cd -0.45952 -0.00207 -0.01661 S 1.81061 -0.00326 0.52629 O -2.61524 -0.00085 -0.37517 C 2.66507 0.00163 -1.10337 H 2.45260 0.91925 -1.68978 H 3.74323 0.00552 -0.82357 H 2.45925 -0.91650 -1.69136 H -3.18874 0.80097 -0.37602 H -3.18893 -0.80251 -0.37992 Section 3.1 / Cd_SQ - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.35311985039664 a.u. 20 Cd -0.90704 -0.39227 -0.02422 O 0.25150 -2.33985 0.60109 O 0.95561 0.76246 0.52982 N 0.21613 -1.00204 -1.99307 S -3.18975 0.12513 0.48285 H 1.18806 -1.89740 0.44963 H 0.19383 -2.58264 1.54968 H -0.08971 -1.91269 -2.36726 H 1.18131 -1.11004 -1.61729 H 0.22679 -0.31663 -2.76267 C 2.11513 0.24647 0.39156 C 3.29925 1.17983 0.61506 O 2.35196 -0.96644 0.08374 H 3.30161 1.51636 1.67629 H 4.25641 0.66931 0.38438 H 3.18415 2.09265 -0.00988 C -2.96851 1.61138 1.55458 H -2.46628 2.44545 1.01804 H -3.98770 1.94753 1.84777 H -2.39741 1.38019 2.48008 Section 3.1 / Cd_TH - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46847500355943 a.u. 14 Cd -0.09940 0.21955 0.00263 O 1.33043 0.88095 1.62863 O 1.40587 0.55984 -1.66233 S -0.21856 -2.38995 0.02769 N -1.76344 1.73213 -0.14035 H 1.15425 1.01655 2.58968 H 2.29335 1.03953 1.48220 H 1.59062 1.40453 -2.13734 H 1.86533 -0.15534 -2.16344 H -1.57413 -2.57461 -0.11949 H -0.23963 -2.59921 1.38760 H -2.16186 1.79945 -1.09696 H -1.44837 2.68921 0.11088 H -2.56272 1.51969 0.48726 Section 3.1 / Cu_LI - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16297859993745 a.u. 9 Cu -0.60023 -0.00237 0.00589 S 1.46608 -0.00458 0.53726 O -2.49669 -0.00009 -0.33915 C 2.38241 -0.00013 -1.03269 H 2.10550 0.89641 -1.63384 H 3.46762 0.01438 -0.79863 H 2.12893 -0.91263 -1.62064 H -2.92892 0.01689 -1.22367 H -3.19644 0.01026 0.35413 Section 3.1 / Cu_SQ - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.75267235048238 a.u. 20 Cu -0.24085 -0.08448 0.02725 O -0.73244 -0.56396 2.00745 O 1.61636 -0.10868 0.71135 N 0.16021 -0.09965 -1.93068 S -2.42007 0.68657 -0.07183 H 0.03682 -0.18304 2.49661 H -1.48206 0.10819 1.99447 H -0.29413 0.69562 -2.40753 H -0.13585 -0.96556 -2.40965 H 1.22989 -0.01944 -1.92060 C 2.70630 -0.01920 0.00994 C 3.98480 0.02425 0.84407 O 2.77458 0.02698 -1.23661 H 4.06185 -0.89954 1.46035 H 4.87337 0.11467 0.18631 H 3.94607 0.88414 1.54998 C -3.25387 -0.95065 -0.04674 H -2.85704 -1.59744 0.76710 H -4.34156 -0.78924 0.12791 H -3.13763 -1.47678 -1.02129 Section 3.1 / Cu_TH - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.86048377729799 a.u. 14 Cu -0.17504 0.34024 0.11823 O 1.63613 0.22407 0.95539 O 0.57704 1.89382 -1.00563 S -0.54946 -1.74257 1.35171 N -2.04391 0.55988 -0.58184 H 1.84204 0.18583 1.92161 H 2.41710 0.60745 0.48591 H 0.73442 2.80673 -0.66075 H 0.63250 1.93613 -1.99134 H 0.15197 -2.57113 0.50235 H -1.77961 -2.21933 0.95653 H -2.33196 -0.16067 -1.27365 H -2.11895 1.47701 -1.06489 H -2.76918 0.56579 0.16359 Section 3.1 / Cd_LI_W - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04019289454760 a.u. 7 Cd 0.00000 -0.00003 0.00000 O 0.00001 -0.00001 2.09076 O -0.00001 -0.00001 -2.09075 H 0.57574 -0.57458 2.66549 H -0.57587 0.57440 2.66549 H -0.57469 -0.57564 -2.66548 H 0.57482 0.57545 -2.66548 Section 3.1 / Cd_SQ_W - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70256630510045 a.u. 13 Cd -0.00124 0.00027 0.00000 O -1.22291 -1.30150 1.30195 O 1.23998 1.30018 1.28526 O 1.29373 -1.23080 -1.29993 O -1.30814 1.23193 -1.28729 H -1.32458 -2.27903 1.20633 H -1.72090 -1.02295 2.10765 H 1.73382 1.02367 2.09422 H 1.34854 2.27633 1.18337 H 1.01178 -1.73109 -2.10301 H 2.27161 -1.33246 -1.20790 H -2.28388 1.34060 -1.18168 H -1.03514 1.72340 -2.09889 Section 3.1 / Cd_TH_W - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.69914783448183 a.u. 13 Cd 0.00023 0.00114 0.00018 O -1.28552 -1.30450 1.24022 O 1.18553 1.31123 1.33117 O 1.29322 -1.30583 -1.23052 O -1.19414 1.29197 -1.34186 H -1.81522 -2.07517 0.89638 H -1.59017 -1.10572 2.16705 H 1.66585 1.01642 2.15090 H 1.49440 2.22973 1.10494 H 1.61531 -2.20923 -0.96074 H 1.80100 -1.02207 -2.03848 H -1.47078 1.05997 -2.26880 H -1.71209 2.09185 -1.05539 Section 3.1 / Cu_LI_W - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.41603346397551 a.u. 7 Cu -0.00000 -0.00011 -0.00000 O 0.00000 0.01895 1.90727 O 0.00000 -0.01863 -1.90728 H 0.81385 -0.11336 2.50046 H -0.81386 -0.11325 2.50045 H -0.81385 0.11413 -2.50037 H 0.81385 0.11423 -2.50035 Section 3.1 / Cu_SQ_W - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10266779370954 a.u. 13 Cu -0.00065 0.12316 -0.00013 O -0.43340 -0.00838 1.93542 O 1.93514 -0.00632 0.43347 O 0.43287 -0.00771 -1.93573 O -1.93625 -0.00816 -0.43388 H 0.20364 -0.47682 2.53436 H -0.87917 0.70546 2.45886 H 2.53394 -0.47805 -0.20129 H 2.45860 0.71030 0.87477 H -0.20243 -0.47912 -2.53419 H 0.87465 0.70832 -2.45959 H -2.53470 -0.48195 0.19966 H -2.46057 0.70829 -0.87442 Section 3.1 / Cu_TH_W - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.09669456646094 a.u. 13 Cu -0.00529 0.00122 0.00967 O -0.18555 -1.41510 1.39386 O 0.17367 1.55460 1.24603 O 0.19582 -1.50812 -1.27926 O -0.16519 1.37457 -1.40502 H 0.50737 -2.12122 1.47157 H -0.65265 -1.34242 2.26711 H -0.04485 1.51267 2.23469 H 0.97622 2.16094 1.11936 H -0.50539 -2.20101 -1.38874 H 0.79225 -1.52780 -2.07293 H -0.36331 1.12960 -2.36826 H -0.67355 2.21826 -1.16751 Section 3.1 / Cd_LI - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68781159446928 a.u. 9 Cd -0.45425 -0.00004 0.03334 S 1.81305 -0.00011 0.56271 O -2.60662 -0.00013 -0.28389 C 2.65850 -0.00005 -1.06727 H 2.44021 0.90676 -1.65051 H 3.73143 -0.00136 -0.81438 H 2.43834 -0.90562 -1.65172 H -3.17721 0.79350 -0.34834 H -3.17716 -0.79379 -0.34825 Section 3.1 / Cd_SQ - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.35217796317261 a.u. 20 Cd -0.27205 0.16942 -0.31559 O 0.36021 -2.08265 -1.20492 O 1.53045 -0.97658 0.96759 N 0.25243 0.72578 -2.53309 S -2.52401 0.06720 0.51910 H 0.96995 -2.11426 -0.43017 H -0.33052 -2.75008 -1.04727 H -0.46227 1.16915 -3.11583 H 0.52970 -0.15703 -2.97312 H 1.07268 1.33821 -2.49799 C 2.20858 0.07724 0.79930 C 3.58081 0.18322 1.42831 O 1.75927 1.07635 0.15315 H 4.05932 -0.80736 1.47054 H 4.20724 0.89907 0.87475 H 3.46313 0.55087 2.46300 C -2.20485 0.02959 2.32440 H -1.90431 1.02016 2.70461 H -3.14506 -0.25828 2.82420 H -1.42967 -0.70412 2.60079 Section 3.1 / Cd_TH - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46928532507206 a.u. 14 Cd -0.08241 0.23613 -0.01335 O 1.27819 0.53687 1.76308 O 1.40012 0.89242 -1.57966 S -0.20392 -2.37721 -0.04974 N -1.81795 1.66646 0.05814 H 1.72650 -0.17937 2.26019 H 1.47255 1.37275 2.23610 H 2.34899 1.06800 -1.40722 H 1.24988 1.04832 -2.53549 H -0.07292 -2.66710 -1.37031 H -1.53516 -2.64074 0.01013 H -2.55204 1.45800 -0.63494 H -1.53867 2.64296 -0.11933 H -2.29470 1.67375 0.97238 Section 3.1 / Cu_LI - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16167398259984 a.u. 9 Cu -0.62854 -0.00160 0.04970 S 1.52000 -0.00322 0.54728 O -2.53853 -0.00023 -0.28258 C 2.40651 0.00112 -1.02499 H 2.11313 0.89053 -1.60931 H 3.48852 0.01481 -0.82786 H 2.13526 -0.90374 -1.59674 H -2.97442 -0.02065 -1.15520 H -3.22922 0.01304 0.40684 Section 3.1 / Cu_SQ - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.75627024635958 a.u. 20 Cu -0.30237 -0.02599 0.03634 O -0.62251 -0.40389 2.03234 O 1.55295 -0.01386 0.63081 N 0.04216 -0.32530 -1.94092 S -2.46269 0.73763 -0.09687 H 0.17528 -0.13933 2.52897 H -1.38618 0.16614 2.26081 H -0.49541 0.36174 -2.47672 H -0.20494 -1.25465 -2.29268 H 1.06732 -0.17831 -2.04931 C 2.64818 0.04104 -0.06597 C 3.90595 0.12850 0.78020 O 2.72651 0.02369 -1.29913 H 3.96231 -0.74734 1.44909 H 4.79725 0.16827 0.13661 H 3.86094 1.02829 1.41740 C -3.30513 -0.88181 -0.22227 H -3.06435 -1.54915 0.62395 H -4.39498 -0.71221 -0.21688 H -3.05637 -1.40705 -1.16184 Section 3.1 / Cu_TH - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.86220501825028 a.u. 14 Cu -0.03668 -0.06776 -0.29511 O -0.04775 0.45188 -2.28128 O 1.91418 -0.33388 -0.53580 S 0.06299 0.23739 2.15110 N -2.04722 -0.30700 -0.21263 H -0.09168 1.36896 -2.62933 H -0.14881 -0.15547 -3.04550 H 2.36154 -0.16857 -1.39263 H 2.57671 -0.68388 0.09545 H 1.21220 0.92583 2.37393 H 0.51542 -0.94726 2.63960 H -2.34566 -1.21172 0.18543 H -2.49640 -0.25020 -1.13845 H -2.51231 0.40954 0.36664 Section 3.1 / Cd_LI_W - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04073319946292 a.u. 7 Cd 0.00003 -0.00001 0.00000 O -0.00006 0.00001 2.11260 O -0.00006 -0.00004 -2.11260 H 0.56500 -0.56476 2.69473 H -0.56491 0.56506 2.69467 H -0.56478 -0.56521 -2.69466 H 0.56487 0.56486 -2.69473 Section 3.1 / Cd_SQ_W - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70373589818195 a.u. 13 Cd -0.00006 0.00003 0.00095 O -0.93436 1.36778 1.47652 O 1.47128 -1.32213 1.00489 O 1.01276 1.22995 -1.54275 O -1.54899 -1.27587 -0.94486 H -0.53231 2.17174 1.86922 H -1.84133 1.29051 1.84246 H 1.83863 -2.16232 0.65658 H 1.85725 -1.18598 1.89649 H 0.66546 2.04364 -1.96641 H 1.90805 1.07198 -1.91150 H -1.99612 -2.05204 -0.54507 H -1.89994 -1.17808 -1.85577 Section 3.1 / Cd_TH_W - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70373701022919 a.u. 13 Cd 0.00008 0.00072 -0.00083 O -1.22198 -1.33007 1.28653 O -1.37412 1.25744 -1.20631 O 1.30289 1.28096 1.25819 O 1.29339 -1.21247 -1.33364 H -1.09268 -2.29484 1.40886 H -2.00812 -1.07489 1.81481 H -1.30663 2.22732 -1.33757 H -2.17716 0.95703 -1.68287 H 1.24402 1.38466 2.23198 H 2.05948 1.82678 0.95509 H 2.12052 -1.67669 -1.08347 H 1.16040 -1.35736 -2.29476 Section 3.1 / Cu_LI_W - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.42103811250803 a.u. 7 Cu 0.00001 0.00000 -0.00000 O 0.00002 0.00003 1.89557 O -0.00001 -0.00003 -1.89557 H 0.56718 0.56718 2.47855 H -0.56714 -0.56710 2.47858 H -0.56717 0.56710 -2.47857 H 0.56716 -0.56718 -2.47856 Section 3.1 / Cu_SQ_W - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10683937184371 a.u. 13 Cu -0.00001 0.00003 -0.00000 O -0.68467 0.00016 1.86635 O 1.86643 -0.00020 0.68465 O 0.68465 0.00016 -1.86634 O -1.86644 -0.00021 -0.68467 H -0.31486 -0.51523 2.61526 H -1.45082 0.51586 2.19850 H 2.61485 -0.51704 0.31586 H 2.19907 0.51649 1.44992 H 0.31472 -0.51506 -2.61530 H 1.45095 0.51568 -2.19844 H -2.61485 -0.51701 -0.31581 H -2.19911 0.51652 -1.44990 Section 3.1 / Cu_TH_W - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10683921361726 a.u. 13 Cu -0.00001 -0.00000 0.00002 O 0.04889 0.00033 1.98647 O 1.98841 0.00003 -0.04912 O -1.98835 0.00006 0.04892 O -0.04906 0.00030 -1.98640 H -0.55102 -0.50401 2.57717 H 0.67762 0.50446 2.54658 H 2.54945 0.52914 -0.65627 H 2.57879 -0.52854 0.53002 H -2.54937 0.52744 0.65757 H -2.57869 -0.52783 -0.53087 H 0.55197 -0.50273 -2.57707 H -0.67803 0.50410 -2.54654 Section 3.1 / Cd_LI - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68739472840491 a.u. 9 Cd -0.47654 -0.00134 -0.02801 S 1.80723 -0.00161 0.50852 O -2.64681 -0.00145 -0.33463 C 2.69130 0.00192 -1.10885 H 2.48825 0.91213 -1.69279 H 3.75619 0.00228 -0.81645 H 2.48969 -0.90660 -1.69591 H -3.21575 0.79344 -0.37946 H -3.21523 -0.79658 -0.38192 Section 3.1 / Cd_SQ - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.35177400701207 a.u. 20 Cd -0.72123 -0.30804 -0.15177 O 0.37837 -2.24239 0.57323 O 1.19645 0.76366 0.03225 N -0.07775 -1.17544 -2.27050 S -3.02312 0.15011 0.41273 H 1.27676 -1.77516 0.81858 H 0.05192 -2.71452 1.35791 H -0.80229 -1.32898 -2.97732 H 0.33935 -2.08011 -2.02605 H 0.65465 -0.58682 -2.67850 C 2.26037 0.32636 0.59196 C 3.38916 1.33757 0.73660 O 2.43351 -0.83520 1.01975 H 3.07617 2.13406 1.43599 H 4.30239 0.85424 1.11583 H 3.58771 1.82290 -0.23496 C -2.89959 1.55903 1.59683 H -2.44846 2.45291 1.13485 H -3.93049 1.80947 1.90064 H -2.32856 1.29313 2.50213 Section 3.1 / Cd_TH - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46864325048602 a.u. 14 Cd -0.11406 0.12838 -0.00458 O 1.15547 1.02291 1.64448 O 1.00631 1.03492 -1.75092 S 0.12905 -2.48784 0.18132 N -2.17957 1.04580 0.13070 H 1.09885 0.83552 2.60420 H 1.88406 1.66473 1.51691 H 1.78695 0.65253 -2.20166 H 0.75647 1.83993 -2.24987 H 1.46941 -2.64055 -0.02976 H -0.22421 -2.87065 -1.08144 H -2.66764 1.09620 -0.77566 H -2.16074 2.00743 0.50145 H -2.80322 0.51455 0.75644 Section 3.1 / Cu_LI - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16291653519033 a.u. 9 Cu -0.62708 0.00259 -0.00256 S 1.47321 -0.00253 0.51865 O -2.53438 0.00641 -0.33252 C 2.41295 -0.00046 -1.03857 H 2.14769 0.89263 -1.63265 H 3.48626 0.00814 -0.79448 H 2.16138 -0.90394 -1.62329 H -2.96940 0.01098 -1.20639 H -3.22237 0.00431 0.36047 Section 3.1 / Cu_SQ - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.75424171313193 a.u. 20 Cu -0.28995 -0.09026 -0.07660 O -0.57700 -0.67446 1.91376 O 1.56777 -0.07727 0.66856 N 0.19538 -0.05261 -2.02777 S -2.46937 0.60329 -0.25902 H 0.35398 -0.46404 2.15802 H -1.17019 0.01385 2.27306 H -0.27064 0.72403 -2.50534 H -0.04542 -0.91409 -2.52706 H 1.23756 0.07075 -1.99411 C 2.69077 0.04975 0.03694 C 3.92416 0.06840 0.93220 O 2.81044 0.15111 -1.18865 H 3.97533 -0.86576 1.52029 H 4.83781 0.17846 0.32828 H 3.85123 0.90236 1.65372 C -3.37485 -0.96970 0.01601 H -2.99776 -1.51491 0.89822 H -4.43864 -0.72518 0.18432 H -3.31587 -1.63094 -0.86696 Section 3.1 / Cu_TH - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.86212036413269 a.u. 14 Cu -0.17178 0.34009 -0.12905 O 0.51449 1.91044 1.00329 O 1.61418 0.32465 -1.01555 S -0.49906 -1.82249 -1.26795 N -2.05972 0.57678 0.51915 H 0.59424 1.95233 1.97948 H 0.78535 2.78131 0.64337 H 2.42739 0.64776 -0.57438 H 1.81792 0.14461 -1.95767 H -1.72533 -2.28141 -0.87837 H 0.19481 -2.61459 -0.39512 H -2.76274 0.54743 -0.23586 H -2.14693 1.50615 0.95760 H -2.35973 -0.10980 1.22828 Section 3.1 / Cd_LI_W - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04099871642728 a.u. 7 Cd 0.00003 -0.00042 0.00004 O -0.00007 -0.00029 2.09409 O 0.00011 -0.00028 -2.09402 H 0.56822 -0.57000 2.66799 H -0.56939 0.56851 2.66787 H -0.56944 -0.56872 -2.66792 H 0.57077 0.56718 -2.66779 Section 3.1 / Cd_SQ_W - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70371407628170 a.u. 13 Cd 0.00502 0.00358 -0.00778 O -1.78167 1.30777 -0.13708 O -0.08394 -1.22107 1.83784 O 1.83487 1.25027 0.08201 O 0.02689 -1.32295 -1.78262 H -2.67296 1.04543 -0.45009 H -1.81061 2.26530 0.07153 H 0.63636 -1.77347 2.20809 H -0.85020 -1.28659 2.44604 H 2.44624 1.43398 -0.66218 H 2.20154 1.68565 0.88015 H 0.12933 -2.29783 -1.76784 H -0.08084 -1.05126 -2.71843 Section 3.1 / Cd_TH_W - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70372699131173 a.u. 13 Cd 0.00051 0.00303 0.00190 O -1.34960 -1.33439 1.14241 O 1.24964 1.19484 1.39127 O 1.34862 -1.20062 -1.28069 O -1.24748 1.33412 -1.25565 H -1.26406 -2.30833 1.21598 H -2.14950 -1.06890 1.64319 H 1.10400 1.29098 2.35600 H 2.06098 1.69560 1.16305 H 2.13627 -1.70517 -0.98735 H 1.28096 -1.29627 -2.25412 H -2.04801 1.07631 -1.75943 H -1.12026 2.29889 -1.37487 Section 3.1 / Cu_LI_W - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.42040732842077 a.u. 7 Cu -0.00004 0.00034 0.00003 O 0.00014 -0.08325 1.88597 O -0.00023 0.08386 -1.88593 H 0.80506 0.03236 2.45933 H -0.80477 0.03240 2.45934 H -0.80516 -0.03187 -2.45924 H 0.80467 -0.03196 -2.45928 Section 3.1 / Cu_SQ_W - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10717316298417 a.u. 13 Cu -0.00099 0.08001 -0.00009 O -0.79834 0.07710 1.80484 O 1.80389 0.07788 0.79822 O 0.79705 0.07675 -1.80488 O -1.80635 0.07581 -0.79755 H -0.48606 -0.46543 2.56062 H -1.56648 0.61745 2.08972 H 2.55896 -0.46715 0.48853 H 2.09084 0.62480 1.56095 H 0.48685 -0.46818 -2.55979 H 1.56095 0.62208 -2.09170 H -2.55942 -0.47365 -0.49083 H -2.09390 0.62187 -1.56066 Section 3.1 / Cu_TH_W - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10537041251257 a.u. 13 Cu -0.00001 0.05667 0.00000 O 0.65034 -1.30723 1.29502 O 1.04600 1.43723 0.92585 O -0.65032 -1.30722 -1.29505 O -1.04607 1.43722 -0.92582 H 1.24319 -2.05592 1.06742 H 0.27537 -1.46554 2.18935 H 1.62334 1.23474 1.69279 H 1.32042 2.29675 0.53929 H -1.24314 -2.05593 -1.06746 H -0.27533 -1.46551 -2.18938 H -1.62340 1.23472 -1.69277 H -1.32052 2.29671 -0.53923 Section 3.1 / Cd_LI - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68762244494087 a.u. 9 Cd -0.45816 -0.00138 -0.00545 S 1.81909 -0.00165 0.53678 O -2.61600 -0.00145 -0.34498 C 2.66622 0.00191 -1.10454 H 2.44427 0.91349 -1.68280 H 3.74028 0.00226 -0.84194 H 2.44562 -0.90795 -1.68601 H -3.18172 0.79473 -0.39912 H -3.18127 -0.79779 -0.40144 Section 3.1 / Cd_SQ - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.35200127605890 a.u. 20 Cd -0.82690 -0.34098 -0.19512 O 0.28971 -2.25153 0.56377 O 1.09652 0.74622 -0.01832 N 0.05228 -1.16396 -2.21239 S -3.09136 0.17067 0.42787 H 1.18929 -1.78011 0.80217 H -0.04485 -2.70028 1.35799 H -0.54541 -1.31740 -3.02851 H 0.46073 -2.05818 -1.91806 H 0.81423 -0.52797 -2.46656 C 2.16435 0.31903 0.53883 C 3.28997 1.33657 0.67135 O 2.34414 -0.83865 0.97617 H 2.98653 2.11260 1.39973 H 4.21840 0.85180 1.01517 H 3.45210 1.84608 -0.29601 C -2.80882 1.54801 1.62863 H -2.31396 2.41387 1.15416 H -3.80201 1.86905 1.99180 H -2.20962 1.22191 2.49749 Section 3.1 / Cd_TH - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46954732292829 a.u. 14 Cd -0.03685 0.21920 -0.05779 O 1.00743 0.73100 1.88205 O 1.49996 1.22114 -1.37281 S 0.32955 -2.37040 -0.16724 N -1.97651 1.36684 -0.19913 H 1.43821 0.08539 2.47891 H 1.03048 1.59970 2.33228 H 2.38688 1.49998 -1.06570 H 1.44407 1.42307 -2.32890 H 0.63509 -2.49118 -1.49223 H -0.96060 -2.79219 -0.31195 H -2.60937 1.00970 -0.93014 H -1.82952 2.36448 -0.41389 H -2.51543 1.33964 0.67946 Section 3.1 / Cu_LI - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16295713229761 a.u. 9 Cu -0.60769 0.00207 0.01285 S 1.48691 -0.00325 0.54333 O -2.51300 0.00629 -0.34056 C 2.39506 -0.00032 -1.03614 H 2.11292 0.89493 -1.62243 H 3.47568 0.00784 -0.81736 H 2.12632 -0.90479 -1.61496 H -2.93772 0.00862 -1.21990 H -3.21021 0.00674 0.34383 Section 3.1 / Cu_SQ - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.75481391813048 a.u. 20 Cu -0.28870 -0.04827 -0.07499 O -0.64911 -0.63166 1.91249 O 1.55878 -0.07042 0.65571 N 0.18938 -0.02629 -2.03349 S -2.46570 0.63280 -0.27005 H 0.24258 -0.42749 2.26897 H -1.29141 0.03220 2.23511 H -0.27071 0.75421 -2.51271 H -0.07104 -0.88777 -2.52465 H 1.23553 0.07988 -2.01054 C 2.68000 0.03638 0.02011 C 3.91369 0.03667 0.91732 O 2.80305 0.13230 -1.20600 H 3.94424 -0.89935 1.50649 H 4.83077 0.13133 0.31300 H 3.84837 0.87397 1.63784 C -3.28833 -0.98555 0.02983 H -2.85316 -1.50499 0.90271 H -4.36092 -0.79985 0.22582 H -3.21257 -1.64532 -0.85513 Section 3.1 / Cu_TH - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.86246226267997 a.u. 14 Cu -0.03997 0.29581 -0.02327 O 0.20372 2.31562 0.22132 O 1.94171 0.18157 -0.17815 S 0.00248 -2.14695 0.07020 N -2.04422 0.49086 -0.15212 H -0.01997 2.84957 1.01231 H 0.55717 2.92292 -0.46243 H 2.53905 0.85685 0.20638 H 2.47490 -0.44006 -0.71717 H -1.30426 -2.50077 0.24279 H 0.32273 -2.25824 1.39474 H -2.45817 0.00105 -0.96138 H -2.27632 1.48920 -0.27237 H -2.56320 0.17079 0.68069 Section 3.1 / Cd_LI_W - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04098557750291 a.u. 7 Cd 0.00004 -0.00067 0.00004 O -0.00021 -0.00042 2.09307 O 0.00026 -0.00042 -2.09300 H 0.56864 -0.57055 2.66602 H -0.56969 0.56932 2.66576 H -0.56988 -0.56926 -2.66594 H 0.57106 0.56800 -2.66569 Section 3.1 / Cd_SQ_W - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70381104972353 a.u. 13 Cd -0.00199 0.00130 0.00535 O -1.31416 1.29988 1.21532 O 1.32173 -1.18750 1.31159 O 1.21291 1.27961 -1.32217 O -1.21661 -1.38600 -1.20826 H -2.27643 1.17354 1.35068 H -1.04894 2.11834 1.68416 H 1.81132 -1.99717 1.05697 H 1.47966 -1.02725 2.26531 H 0.89431 2.05071 -1.83579 H 2.17987 1.20290 -1.46160 H -1.71338 -2.16421 -0.88040 H -1.32857 -1.34478 -2.18095 Section 3.1 / Cd_TH_W - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70381923990260 a.u. 13 Cd -0.00050 -0.00050 -0.00231 O -1.34771 -1.19529 1.27430 O 1.24416 1.32299 1.25129 O 1.34626 -1.32738 -1.14158 O -1.24455 1.19160 -1.38179 H -2.12649 -1.70957 0.97603 H -1.28615 -1.27907 2.24871 H 2.03291 1.05810 1.76872 H 1.12723 2.29047 1.35376 H 1.25045 -2.29845 -1.23171 H 2.15740 -1.05896 -1.62121 H -1.09414 1.29372 -2.34466 H -2.06091 1.68168 -1.15062 Section 3.1 / Cu_LI_W - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.42017515350523 a.u. 7 Cu 0.00001 0.00034 0.00003 O 0.00010 -0.08224 1.88972 O -0.00021 0.08286 -1.88968 H 0.80517 0.03187 2.46440 H -0.80490 0.03212 2.46445 H -0.80529 -0.03160 -2.46427 H 0.80478 -0.03147 -2.46443 Section 3.1 / Cu_SQ_W - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10721063431964 a.u. 13 Cu -0.00097 0.07836 0.00004 O -0.79643 0.07750 1.80283 O 1.80183 0.07810 0.79631 O 0.79510 0.07699 -1.80279 O -1.80426 0.07636 -0.79555 H -0.47667 -0.45646 2.56168 H -1.57326 0.60866 2.08156 H 2.55969 -0.45874 0.47903 H 2.08307 0.61622 1.56744 H 0.47826 -0.46085 -2.56014 H 1.56662 0.61445 -2.08419 H -2.56007 -0.46574 -0.48233 H -2.08592 0.61451 -1.56651 Section 3.1 / Cu_TH_W - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10533346224861 a.u. 13 Cu -0.00001 0.05657 0.00000 O 0.65728 -1.31154 1.28026 O 1.02210 1.43840 0.94855 O -0.65726 -1.31154 -1.28029 O -1.02217 1.43838 -0.94852 H 1.22807 -2.07255 1.03763 H 0.31997 -1.44743 2.19298 H 1.61517 1.22678 1.70138 H 1.28351 2.30642 0.57176 H -1.22801 -2.07257 -1.03767 H -0.31993 -1.44740 -2.19301 H -1.61522 1.22677 -1.70136 H -1.28361 2.30639 -0.57171 Section 3.1 / Cd_LI - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -680.68770690595670 a.u. 9 Cd -0.41194 0.02544 -0.05262 S 1.84972 0.06903 0.50808 O -2.56489 -0.00394 -0.37529 C 2.72223 -0.02007 -1.09650 H 2.52063 0.85331 -1.73690 H 3.78956 0.00113 -0.81084 H 2.52850 -0.96329 -1.63163 H -3.13933 0.78247 -0.45979 H -3.13135 -0.80059 -0.36884 Section 3.1 / Cd_SQ - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -965.35033553879634 a.u. 20 Cd -0.53426 0.56485 -0.58042 O -0.28013 -1.77416 0.22522 O 1.63243 1.07529 -0.59555 N -0.01041 -0.52134 -2.58536 S -2.67379 1.19537 0.29948 H 0.35095 -1.35904 0.86889 H -1.08910 -1.97875 0.72380 H -0.62469 -0.49561 -3.40315 H 0.07607 -1.49348 -2.26919 H 0.92084 -0.18937 -2.85564 C 2.00395 0.68591 0.55505 C 3.42437 0.97231 0.96927 O 1.24220 0.10695 1.35934 H 4.04973 1.26353 0.11047 H 3.41691 1.80242 1.69941 H 3.85375 0.09638 1.48478 C -2.17373 1.26365 2.06400 H -1.42795 2.05496 2.25477 H -3.07864 1.49093 2.65485 H -1.75920 0.30455 2.42517 Section 3.1 / Cd_TH - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -774.46955051561656 a.u. 14 Cd -0.28045 0.01353 -0.18382 O 0.55535 0.97759 1.67007 O 1.36977 0.89257 -1.44188 S -0.11535 -2.54268 0.22923 N -2.23103 0.98258 -0.69164 H 0.21616 0.94211 2.58696 H 1.37721 1.50746 1.68771 H 2.16266 0.42443 -1.77158 H 1.35983 1.76638 -1.88169 H 1.23720 -2.67705 0.37374 H -0.12312 -3.01661 -1.05346 H -2.29870 1.28616 -1.67479 H -2.41497 1.82395 -0.12462 H -3.03989 0.36159 -0.53826 Section 3.1 / Cu_LI - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -710.16337358723536 a.u. 9 Cu -0.58392 -0.12320 -0.03619 S 1.49961 -0.29108 0.47196 O -2.48057 -0.01682 -0.33664 C 2.41533 0.03855 -1.04375 H 2.16240 1.04566 -1.42590 H 3.49391 -0.02634 -0.82845 H 2.13695 -0.70365 -1.81615 H -2.92208 0.25841 -1.16099 H -3.16260 -0.23657 0.32468 Section 3.1 / Cu_SQ - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -994.75458578256223 a.u. 20 Cu -0.34233 0.21529 0.02099 O -0.74523 0.23189 2.05963 O 1.48063 0.18438 0.79982 N 0.09054 -0.36618 -1.82837 S -2.37477 1.12482 -0.42881 H 0.19271 0.38819 2.30810 H -1.25459 1.05565 2.17865 H -0.31483 0.28192 -2.50977 H -0.25125 -1.30601 -2.04970 H 1.13843 -0.35254 -1.83290 C 2.59877 0.01223 0.18324 C 3.82022 0.13472 1.06618 O 2.72289 -0.23429 -1.01588 H 3.77076 -0.61107 1.88027 H 4.74154 -0.01439 0.48106 H 3.83993 1.13022 1.54579 C -3.42261 -0.24174 0.16700 H -3.14845 -0.56273 1.18864 H -4.47102 0.10821 0.18312 H -3.37476 -1.11803 -0.50618 Section 3.1 / Cu_TH - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -803.86200265399407 a.u. 14 Cu -0.05466 0.28319 -0.14672 O 0.18884 1.91396 1.00553 O 1.87751 0.40814 -0.66834 S 0.06811 -2.02677 -0.81379 N -2.03492 0.39777 -0.02298 H -0.21767 2.12384 1.87079 H 0.89607 2.57046 0.84351 H 2.62711 0.23786 -0.06048 H 2.24159 0.75823 -1.50795 H 0.59883 -1.87275 -2.06532 H -1.17637 -2.35917 -1.27492 H -2.53712 0.08002 -0.86606 H -2.29991 1.38729 0.10874 H -2.44161 -0.12195 0.77161 Section 3.1 / Cd_LI_W - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -319.04118489362514 a.u. 7 Cd -0.00019 0.00294 0.00035 O -0.02556 0.00435 2.09145 O 0.02586 0.00113 -2.09074 H 0.53422 -0.56110 2.67625 H -0.60088 0.56893 2.66181 H -0.53463 -0.56426 -2.67490 H 0.60117 0.56510 -2.66173 Section 3.1 / Cd_SQ_W - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70413681330888 a.u. 13 Cd -0.00165 0.00316 -0.00018 O 0.39417 -1.89755 -1.03429 O -0.99878 -0.48540 1.89873 O 1.87455 1.09127 0.36652 O -1.27727 1.30418 -1.23267 H 0.78795 -2.70382 -0.64188 H 0.17666 -2.10374 -1.96670 H -0.74976 -0.15034 2.78471 H -1.74993 -1.10182 2.02094 H 2.78000 0.74050 0.23863 H 1.96119 2.02325 0.65468 H -1.00635 1.79462 -2.03591 H -2.21504 1.52637 -1.05812 Section 3.1 / Cd_TH_W - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -471.70413958288066 a.u. 13 Cd 0.00783 -0.00996 0.00729 O 0.61874 1.82685 -1.03531 O -0.44426 -1.60654 -1.43437 O 1.62865 -0.74018 1.30074 O -1.77097 0.48398 1.20112 H 1.52521 2.19659 -1.07025 H 0.03310 2.44334 -1.52096 H -0.53786 -1.49952 -2.40349 H -0.55650 -2.55868 -1.23425 H 2.45389 -1.17905 1.00850 H 1.64313 -0.71389 2.27964 H -1.88603 1.26665 1.77847 H -2.60891 -0.02252 1.22619 Section 3.1 / Cu_LI_W - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -348.41649017106533 a.u. 7 Cu -0.00404 0.42055 0.00026 O -0.02400 0.06168 1.83908 O 0.02350 0.06139 -1.83840 H 0.77455 -0.12911 2.40459 H -0.83415 -0.13400 2.38612 H -0.77225 -0.13434 -2.40616 H 0.83639 -0.12950 -2.38306 Section 3.1 / Cu_SQ_W - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10771691976032 a.u. 13 Cu -0.00012 0.00249 0.00014 O -1.29229 0.00091 1.44163 O 1.47112 0.00275 1.31898 O 1.29205 0.00394 -1.44136 O -1.47136 0.00236 -1.31871 H -1.09467 -0.21968 2.37588 H -2.24275 0.22059 1.34723 H 2.06993 -0.75182 1.50684 H 1.72295 0.75750 1.89359 H 1.09469 -0.21593 -2.37583 H 2.24224 0.22464 -1.34673 H -2.06928 -0.75272 -1.50735 H -1.72408 0.75740 -1.89254 Section 3.1 / Cu_TH_W - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -501.10572183480190 a.u. 13 Cu -0.00005 0.02156 0.00013 O 0.45900 -1.33328 1.35489 O 0.84447 1.39522 1.08955 O -0.45338 -1.32151 -1.36821 O -0.85045 1.40249 -1.07544 H 1.08912 -2.07158 1.21191 H -0.04547 -1.50964 2.17858 H 1.29449 1.18940 1.93622 H 1.17878 2.25424 0.75361 H -1.08020 -2.06399 -1.23260 H 0.05175 -1.48734 -2.19369 H -1.29977 1.20323 -1.92405 H -1.18829 2.25671 -0.73090 Section 3.1 / CH3COO- - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -227.9638024747 a.u. 7 O -0.00808 0.00824 1.88966 C 1.13983 -0.00048 2.41015 C 1.13222 0.01849 4.00020 O 2.27679 -0.01953 1.86876 H 0.54919 -0.85100 4.39015 H 2.16009 -0.00676 4.43189 H 0.60487 0.93232 4.36772 Section 3.1 / CH3S- - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -437.4606914031 a.u. 5 S -0.01818 0.00019 2.18712 C 1.72652 0.00003 2.69124 H 2.32281 0.88112 2.30860 H 1.88918 0.02094 3.80979 H 2.31253 -0.90219 2.34350 Section 3.1 / H2O - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -76.2605022327 a.u. 3 O 1.84321 0.00000 0.00000 H 2.45104 0.17541 -0.74962 H 2.45104 -0.17541 0.74962 Section 3.1 / H2S - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.8528446922 a.u. 3 S -0.02786 0.03770 2.37128 H 1.24908 -0.04991 2.85605 H -0.25981 -1.28910 2.61418 Section 3.1 / HS- - RI-DFT(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.2929291304 a.u. 2 S 0.00326 0.01363 2.38850 H -0.31482 -1.31494 2.60060 Section 3.1 / CH3COO- - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -227.96368146148043 a.u. 7 O -0.00854 0.01089 1.89085 C 1.14022 -0.00035 2.40900 C 1.13269 0.01869 4.00172 O 2.27699 -0.02237 1.86776 H 0.54954 -0.85342 4.38906 H 2.16228 -0.00493 4.43318 H 0.60174 0.93278 4.36696 Section 3.1 / CH3S- - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -437.46061992592047 a.u. 5 S -0.02047 0.00019 2.18656 C 1.72684 0.00003 2.69136 H 2.32377 0.88236 2.30797 H 1.88924 0.02097 3.81145 H 2.31347 -0.90347 2.34291 Section 3.1 / H2O - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -76.26049830483616 a.u. 3 O 1.84334 0.00000 0.00000 H 2.45097 0.17546 -0.74985 H 2.45097 -0.17546 0.74985 Section 3.1 / H2S - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.85282489088695 a.u. 3 S -0.02726 0.03688 2.37170 H 1.25062 -0.04799 2.85613 H -0.26196 -1.29021 2.61368 Section 3.1 / HS- - RI-DFT+D(PBE) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.29292873116822 a.u. 2 S 0.00327 0.01364 2.38850 H -0.31482 -1.31495 2.60060 Section 3.1 / CH3COO- - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -227.96398405664112 a.u. 7 O -0.00134 0.01353 1.90728 C 1.14020 -0.00005 2.42711 C 1.13009 0.01892 3.99795 O 2.27062 -0.02474 1.88710 H 0.55640 -0.84974 4.37430 H 2.15418 -0.00322 4.41235 H 0.60475 0.92659 4.35244 Section 3.1 / CH3S- - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -437.46164323439234 a.u. 5 S -0.00718 0.00019 2.19045 C 1.73852 0.00001 2.69459 H 2.31411 0.87532 2.30978 H 1.88348 0.02081 3.80101 H 2.30392 -0.89625 2.34444 Section 3.1 / H2O - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -76.26082150933212 a.u. 3 O 1.85590 0.00000 0.00000 H 2.44469 0.17553 -0.75013 H 2.44469 -0.17553 0.75013 Section 3.1 / H2S - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.85318435400433 a.u. 3 S -0.01932 0.02616 2.37722 H 1.24303 -0.04560 2.85279 H -0.26230 -1.28187 2.61150 Section 3.1 / HS- - RI-MP2 optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.29321216728664 a.u. 2 S 0.00120 0.00503 2.38987 H -0.31276 -1.30634 2.59923 Section 3.1 / CH3COO- - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -227.96354049236700 a.u. 7 O -1.18041 0.00184 -0.55866 C -0.00449 -0.00061 -0.13120 C 0.11362 -0.00003 1.44695 O 1.07704 -0.00153 -0.75801 H -0.42135 -0.87691 1.86624 H 1.16673 -0.01671 1.78740 H -0.38986 0.89752 1.86178 Section 3.1 / CH3S- - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -437.46149806329066 a.u. 5 S -0.60936 0.00000 0.00002 C 1.21607 -0.00003 -0.00011 H 1.66961 1.01661 0.12433 H 1.66980 -0.61591 0.81818 H 1.66958 -0.40053 -0.94271 Section 3.1 / H2O - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -76.26081445441223 a.u. 3 O -0.06002 0.00000 0.00000 H 0.53581 0.00000 -0.76821 H 0.53581 0.00000 0.76821 Section 3.1 / H2S - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.85310160186907 a.u. 3 S 0.00000 0.04852 0.00000 H 0.98239 -0.89129 0.00000 H -0.98217 -0.89152 0.00000 Section 3.1 / HS- - DFT(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.29307244416202 a.u. 2 S 0.00246 0.01029 2.38904 H -0.31402 -1.31160 2.60007 Section 3.1 / CH3COO- - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -227.96344569860801 a.u. 7 O -1.18087 0.00415 -0.55720 C -0.00417 -0.00048 -0.13260 C 0.11430 0.00013 1.44870 O 1.07727 -0.00400 -0.75913 H -0.42166 -0.87954 1.86506 H 1.16961 -0.01513 1.78854 H -0.39319 0.89844 1.86112 Section 3.1 / CH3S- - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -437.46144749287635 a.u. 5 S -0.61271 0.00000 0.00002 C 1.21657 -0.00003 -0.00011 H 1.67056 1.01854 0.12457 H 1.67075 -0.61708 0.81974 H 1.67053 -0.40129 -0.94451 Section 3.1 / H2O - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -76.26081041284525 a.u. 3 O -0.05984 0.00000 0.00000 H 0.53572 0.00000 -0.76853 H 0.53572 0.00000 0.76853 Section 3.1 / H2S - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.85307915668977 a.u. 3 S 0.00000 0.04707 0.00000 H 0.98555 -0.89057 0.00000 H -0.98533 -0.89080 0.00000 Section 3.1 / HS- - DFT+D(B3-LYP) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.29307224245696 a.u. 2 S 0.00246 0.01029 2.38903 H -0.31402 -1.31160 2.60007 Section 3.1 / CH3COO- - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -227.96301732260034 a.u. 7 O -1.36138 0.01109 -0.45903 C -0.16277 0.00012 -0.11748 C 0.05803 0.00055 1.43368 O 0.86827 -0.01096 -0.81466 H -0.44461 -0.88074 1.88294 H 1.13126 -0.00933 1.70903 H -0.42753 0.89284 1.88001 Section 3.1 / CH3S- - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -437.46117646530587 a.u. 5 S -0.00870 0.00044 2.19022 C 1.73015 -0.00022 2.69210 H 2.31752 0.87580 2.31038 H 1.88608 0.02084 3.80240 H 2.30779 -0.89678 2.34515 Section 3.1 / H2O - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -76.26086736225631 a.u. 3 O 1.85342 0.00000 0.00000 H 2.44593 0.17467 -0.74644 H 2.44593 -0.17467 0.74644 Section 3.1 / H2S - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.85312962752528 a.u. 3 S -0.02399 0.03248 2.37397 H 1.24364 -0.05017 2.85414 H -0.25824 -1.28362 2.61340 Section 3.1 / HS- - DFT(M06) optimized, no constraints E[RI-MP2/aug-cc-pVDZ(-PP)] = -398.29318256805658 a.u. 2 S 0.00157 0.00656 2.38963 H -0.31313 -1.30787 2.59947 ########################################### Section 3.2 ########################################### Section 3.2 / Zn_LI E[DFT+D(B3-LYP)/def2-TZVP] = -2293.58403987886 a.u. 9 Zn -0.68076 0.02415 0.04201 S 1.61405 0.05454 0.49180 C 2.49756 -0.01819 -1.08283 H 2.22119 0.84649 -1.71604 H 3.57072 0.01599 -0.82948 H 2.25530 -0.96372 -1.60582 O -2.56201 -0.00076 -0.32671 H -3.13705 0.79085 -0.47412 H -3.13822 -0.80450 -0.35949 Section 3.2 / Cd_LI E[DFT+D(B3-LYP)/def2-TZVP] = -682.01146840477 a.u. 9 Cd -0.40677 0.03226 0.04729 S 1.87988 0.07097 0.53369 O -2.54964 -0.00401 -0.40852 C 2.70854 -0.02173 -1.10394 H 2.48640 0.85489 -1.74444 H 3.78877 0.00589 -0.83782 H 2.50471 -0.97523 -1.63074 H -3.13052 0.79016 -0.47419 H -3.11824 -0.80971 -0.40564 Section 3.2 / Cu_LI E[DFT+D(B3-LYP)/def2-TZVP] = -2154.73044735569 a.u. 9 Cu -0.57019 -0.16497 0.05638 S 1.51486 -0.31852 0.49594 O -2.45027 -0.02651 -0.33998 C 2.38741 0.04456 -1.05377 H 2.11647 1.06025 -1.41951 H 3.47681 -0.01092 -0.85414 H 2.10473 -0.69932 -1.83246 H -2.83838 0.23520 -1.20577 H -3.18242 -0.17483 0.30187 Section 3.2 / Fe_LI E[DFT+D(B3-LYP)/def2-TZVP] = -1777.92814711532 a.u. 9 Fe -0.58976 0.03346 0.10347 S 1.58062 0.07026 0.57676 C 2.38588 -0.02161 -1.07704 H 2.12731 0.84030 -1.71103 H 3.46838 0.00930 -0.87849 H 2.15681 -0.96570 -1.59460 O -2.60178 -0.00065 -0.33528 H -3.17722 0.78144 -0.47406 H -3.16193 -0.80149 -0.41861 Section 3.2 / Zn_SQ E[DFT+D(B3-LYP)/def2-TZVP] = -2578.93861368607 a.u. 20 Zn -0.16724 -1.01837 0.07420 O -0.39698 -1.49094 2.25051 H -0.03271 -0.68648 2.66594 H -1.37200 -1.37767 2.22799 N 0.05963 -0.55168 -2.07501 H -0.85903 -0.76123 -2.47667 H 0.78978 -1.03250 -2.60826 H 0.22323 0.45557 -2.16372 O 1.91612 -1.17468 0.26019 C 1.96712 0.00942 0.71456 C 3.30687 0.58206 1.11083 O 0.91018 0.69552 0.86192 H 4.06065 0.33524 0.34610 H 3.23703 1.67094 1.25043 H 3.63104 0.11370 2.05658 S -2.47664 -0.84510 -0.13196 C -2.49709 0.98728 -0.12158 H -2.08600 1.41509 -1.05369 H -3.54436 1.32269 -0.03603 H -1.92832 1.41181 0.72282 Section 3.2 / Cd_SQ E[DFT+D(B3-LYP)/def2-TZVP] = -967.34130062336 a.u. 20 Cd -0.13260 0.04863 -0.29629 O -0.03178 -0.33093 2.31807 O 2.00101 -0.51051 -0.45974 N -0.22717 0.40470 -2.74883 S -2.47652 0.66289 -0.11672 H 0.73335 0.29516 2.15987 H -0.76607 0.24156 2.62857 H -1.21453 0.56888 -3.00131 H 0.10627 -0.41416 -3.28088 H 0.32216 1.21885 -3.06553 C 2.52700 0.31511 0.37525 C 4.03084 0.23079 0.57914 O 1.84615 1.15093 1.03634 H 4.53799 -0.15559 -0.32785 H 4.43794 1.22095 0.86718 H 4.23716 -0.47730 1.41287 C -3.04008 0.21421 1.56887 H -2.75262 0.98448 2.32104 H -4.15032 0.17675 1.54292 H -2.66889 -0.78004 1.89221 Section 3.2 / Cu_SQ E[DFT+D(B3-LYP)/def2-TZVP] = -2440.04552384180 a.u. 20 Cu -0.35712 0.55752 0.13140 O -0.87071 0.96912 2.07718 O 1.55106 0.39264 0.66994 N 0.14881 0.15207 -1.78537 S -2.57448 0.74913 -0.49441 H -0.21298 1.57807 2.48620 H -1.70077 1.47696 1.86083 H 0.20500 1.02348 -2.33610 H -0.56292 -0.44694 -2.23055 H 1.11807 -0.30266 -1.70916 C 2.55870 -0.19474 0.10593 C 3.81398 -0.25837 0.97494 O 2.57813 -0.69274 -1.04153 H 3.61432 -0.88123 1.87480 H 4.65913 -0.69278 0.40477 H 4.08175 0.75774 1.33783 C -3.21974 -0.78927 0.27411 H -2.93823 -0.87445 1.34569 H -4.32990 -0.76648 0.20754 H -2.86550 -1.69657 -0.26314 Section 3.2 / Fe_SQ E[DFT+D(B3-LYP)/def2-TZVP] = -2063.27971161576 a.u. 20 Fe -0.27673 -0.05181 -0.07647 O -0.95325 0.00637 1.97362 H -0.37272 -0.06342 2.75092 H -1.87585 -0.17878 2.21724 N 0.41292 -0.11112 -2.16635 H 0.03925 0.66408 -2.72108 H 0.15792 -0.97442 -2.65415 H 1.44813 -0.03682 -2.10624 O 1.60761 0.01758 0.54339 C 2.79105 0.07784 0.01443 C 3.91696 0.14246 1.03256 O 3.04383 0.08451 -1.19391 H 3.87472 -0.74677 1.68480 H 4.89198 0.19093 0.52514 H 3.78137 1.02940 1.67509 S -2.52303 -0.13452 -0.81539 C -3.66108 0.01334 0.59904 H -3.48520 0.92992 1.19141 H -4.69454 0.07028 0.21847 H -3.62367 -0.86918 1.26775 Section 3.2 / Zn_TH E[DFT+D(B3-LYP)/def2-TZVP] = -2387.58166430632 a.u. 14 Zn -0.12612 0.27233 -0.11843 O 0.46377 1.01977 1.66352 H 0.03574 0.86545 2.53259 H 1.23758 1.60273 1.81856 O 1.18588 0.83534 -1.55412 H 2.02614 0.38605 -1.78647 H 1.12878 1.64198 -2.10989 S -0.20087 -2.18156 0.00656 H 0.99192 -2.53036 0.55436 H 0.10977 -2.57155 -1.25662 N -1.99750 0.99292 -0.57879 H -2.21990 0.96499 -1.58562 H -2.14474 1.97239 -0.28998 H -2.75271 0.45878 -0.12143 Section 3.2 / Cd_TH E[DFT+D(B3-LYP)/def2-TZVP] = -775.98428154760 a.u. 14 Cd -0.13027 0.16994 -0.13245 O 0.53638 0.96956 1.86842 O 1.34121 0.80233 -1.72381 S -0.24149 -2.46994 -0.03391 N -2.18541 0.99589 -0.63087 H 0.08843 0.81903 2.73483 H 1.31155 1.55627 2.04036 H 2.26223 0.46624 -1.83798 H 1.23623 1.56333 -2.34370 H 0.91435 -2.76163 0.65364 H 0.29964 -2.77612 -1.26139 H -2.38729 1.00320 -1.64896 H -2.32839 1.97009 -0.30169 H -2.94252 0.43378 -0.19652 Section 3.2 / Cu_TH E[DFT+D(B3-LYP)/def2-TZVP] = -2248.65633919426 a.u. 14 Cu 0.06043 0.29545 -0.11147 O 0.33964 0.99970 1.79118 O 1.45324 1.13205 -1.36090 S 0.30545 -2.09380 -0.12480 N -1.77886 0.78177 -0.74049 H -0.10007 0.66244 2.60868 H 0.94895 1.72065 2.08409 H 2.16920 1.77081 -1.12397 H 1.55304 0.95298 -2.32689 H -0.00623 -2.52705 -1.39519 H -0.82579 -2.63671 0.44483 H -2.11119 0.27261 -1.58195 H -1.77098 1.79294 -0.98512 H -2.50105 0.65630 -0.00438 Section 3.2 / Fe_TH E[DFT+D(B3-LYP)/def2-TZVP] = -1871.92080519271 a.u. 14 Fe -0.09781 0.29511 -0.09556 O 0.47986 1.01897 1.76182 H 0.40511 0.54827 2.61928 H 0.85046 1.90605 1.95744 O 1.28683 0.88718 -1.53214 H 2.26522 0.85116 -1.46602 H 1.07812 1.27596 -2.40801 S -0.20682 -2.24519 -0.01914 H 1.03012 -2.65667 0.35987 H -0.08709 -2.64301 -1.31144 N -2.03731 1.08183 -0.60092 H -2.39306 0.74555 -1.50862 H -2.07329 2.11073 -0.66356 H -2.77344 0.83214 0.07781 Section 3.2 / Zn_LI_W E[DFT+D(B3-LYP)/def2-TZVP] = -1931.48480201770 a.u. 7 Zn -0.00342 0.00630 0.00002 O 0.02504 0.00367 1.90007 O 0.02464 0.00544 -1.90012 H 0.83861 -0.04564 2.46490 H -0.76018 0.05104 2.50298 H -0.01284 -0.79564 -2.48341 H 0.07507 0.80621 -2.48286 Section 3.2 / Cd_LI_W E[DFT+D(B3-LYP)/def2-TZVP] = -319.90854731748 a.u. 7 Cd -0.00003 0.00304 0.00031 O -0.02551 0.00445 2.09184 O 0.02545 0.00163 -2.09115 H 0.54600 -0.56619 2.67462 H -0.61277 0.57381 2.66004 H -0.54624 -0.56959 -2.67318 H 0.61311 0.56993 -2.65998 Section 3.2 / Cu_LI_W E[DFT+D(B3-LYP)/def2-TZVP] = -1792.55681629541 a.u. 7 Cu 0.00005 0.00209 0.00031 O -0.02473 0.00199 1.90569 O 0.02483 0.00219 -1.90505 H 0.78135 0.00304 2.50858 H -0.84597 0.00270 2.48779 H -0.78136 0.00222 -2.50763 H 0.84582 0.00243 -2.48725 Section 3.2 / Fe_LI_W E[DFT+D(B3-LYP)/def2-TZVP] = -1415.83915896709 a.u. 7 Fe -0.00094 -0.01121 -0.00020 O -0.00305 -0.00681 1.99516 O -0.00593 -0.00923 -1.99555 H 0.55932 -0.56553 2.58864 H -0.56683 0.55477 2.58460 H -0.57012 -0.56914 -2.58617 H 0.55560 0.55157 -2.58786 Section 3.2 / Zn_SQ_W E[DFT+D(B3-LYP)/def2-TZVP] = -2084.49200281350 a.u. 13 Zn -0.00040 0.00254 -0.00015 O -1.35873 -0.00121 1.51173 O 1.51134 0.00436 1.35805 O 1.35793 0.00628 -1.51205 O -1.51204 0.00071 -1.35826 H -1.27959 -0.48712 2.36046 H -2.21107 0.48459 1.52789 H 2.35816 -0.48574 1.28397 H 1.52693 0.49413 2.20813 H 1.28383 -0.48082 -2.36057 H 2.20871 0.49501 -1.52516 H -2.36077 -0.48552 -1.28095 H -1.52587 0.48525 -2.21133 Section 3.2 / Cd_SQ_W E[DFT+D(B3-LYP)/def2-TZVP] = -472.89657631990 a.u. 13 Cd -0.00069 -0.00010 -0.00037 O -1.49424 -0.01243 1.65960 O 1.65918 0.00131 1.49310 O 1.49290 0.01223 -1.66039 O -1.66040 -0.00151 -1.49371 H -1.44272 -0.54934 2.48717 H -2.31767 0.53091 1.70856 H 2.48671 -0.53613 1.44685 H 1.70557 0.54830 2.31425 H 1.45077 -0.52577 -2.48775 H 2.31340 0.56043 -1.70337 H -2.48735 -0.53980 -1.44713 H -1.70706 0.54523 -2.31499 Section 3.2 / Cu_SQ_W E[DFT+D(B3-LYP)/def2-TZVP] = -1945.58580737156 a.u. 13 Cu 0.00084 -0.08260 0.00074 O -1.40596 -0.08362 1.40202 O 1.40217 -0.08446 1.40758 O 1.40815 -0.08158 -1.40106 O -1.40101 -0.08074 -1.40662 H -1.25121 -0.53618 2.27003 H -2.05949 0.64694 1.54250 H 2.26697 -0.54341 1.25326 H 1.55032 0.65120 2.05371 H 1.25641 -0.54522 -2.26385 H 2.04743 0.65921 -1.55344 H -2.26259 -0.54736 -1.25747 H -1.55360 0.66023 -2.04563 Section 3.2 / Fe_SQ_W E[DFT+D(B3-LYP)/def2-TZVP] = -1568.84313616702 a.u. 13 Fe -0.00036 0.00257 -0.00008 O -1.39746 0.00033 1.55295 O 1.55274 0.00446 1.39708 O 1.39677 0.00481 -1.55315 O -1.55332 0.00068 -1.39712 H -1.35032 -0.52899 2.37807 H -2.22263 0.52995 1.59562 H 2.37540 -0.52911 1.35460 H 1.59593 0.53774 2.21987 H 1.35413 -0.52676 -2.37706 H 2.22024 0.53722 -1.59453 H -2.37894 -0.52787 -1.35009 H -1.59373 0.52716 -2.22441 Section 3.2 / Zn_TH_W E[DFT+D(B3-LYP)/def2-TZVP] = -2084.50580218486 a.u. 13 Zn -0.00000 -0.00499 0.00000 O -0.48202 -1.16208 1.56378 O 1.56381 1.15212 0.48202 O 0.48201 -1.16209 -1.56378 O -1.56380 1.15213 -0.48203 H -0.93584 -2.03150 1.52321 H -0.41386 -0.91345 2.51090 H 2.30883 0.90299 1.07054 H 1.78502 2.02213 0.08501 H 0.93582 -2.03152 -1.52321 H 0.41385 -0.91346 -2.51089 H -2.30882 0.90301 -1.07055 H -1.78501 2.02215 -0.08502 Section 3.2 / Cd_TH_W E[DFT+D(B3-LYP)/def2-TZVP] = -472.90311641403 a.u. 13 Cd -0.00000 -0.00375 0.00000 O -0.52511 -1.28502 1.73424 O 1.73400 1.27734 0.52503 O 0.52510 -1.28503 -1.73423 O -1.73399 1.27735 -0.52504 H -0.98227 -2.15983 1.69336 H -0.49979 -1.01038 2.68278 H 2.49352 1.01218 1.09829 H 1.97372 2.13442 0.09615 H 0.98225 -2.15984 -1.69334 H 0.49979 -1.01039 -2.68277 H -2.49350 1.01220 -1.09830 H -1.97370 2.13443 -0.09616 Section 3.2 / Cu_TH_W E[DFT+D(B3-LYP)/def2-TZVP] = -1945.56622616793 a.u. 13 Cu 0.00001 -0.02457 -0.00000 O -0.37785 -1.20522 1.62640 O 1.57541 1.11906 0.36600 O 0.37785 -1.20524 -1.62639 O -1.57537 1.11908 -0.36600 H -0.10190 -2.14554 1.76846 H -0.92186 -0.94840 2.41247 H 1.92880 1.22111 1.28725 H 1.81505 1.93904 -0.13711 H 0.10188 -2.14555 -1.76845 H 0.92183 -0.94841 -2.41248 H -1.92880 1.22111 -1.28725 H -1.81505 1.93904 0.13711 Section 3.2 / Fe_TH_W E[DFT+D(B3-LYP)/def2-TZVP] = -1568.85603824028 a.u. 13 Fe -0.00000 -0.00492 0.00000 O -0.49521 -1.20057 1.61678 O 1.61678 1.19073 0.49520 O 0.49520 -1.20058 -1.61677 O -1.61677 1.19074 -0.49521 H -0.94213 -2.07350 1.58250 H -0.40832 -0.96557 2.56551 H 2.35402 0.95587 1.09868 H 1.83881 2.06348 0.10542 H 0.94211 -2.07352 -1.58249 H 0.40831 -0.96558 -2.56551 H -2.35401 0.95588 -1.09869 H -1.83880 2.06349 -0.10543 Section 3.2 / CH3COO- E[DFT+D(B3-LYP)/def2-TZVP] = -228.50440229177 a.u. 7 O -0.00808 0.00824 1.88966 C 1.13983 -0.00048 2.41015 C 1.13222 0.01849 4.00020 O 2.27679 -0.01953 1.86876 H 0.54919 -0.85100 4.39015 H 2.16009 -0.00676 4.43189 H 0.60487 0.93232 4.36772 Section 3.2 / CH3S- E[DFT+D(B3-LYP)/def2-TZVP] = -438.06552650094 a.u. 5 S -0.01818 0.00019 2.18712 C 1.72652 0.00003 2.69124 H 2.32281 0.88112 2.30860 H 1.88918 0.02094 3.80979 H 2.31253 -0.90219 2.34350 Section 3.2 / H2O E[DFT+D(B3-LYP)/def2-TZVP] = -76.42537010791 a.u. 3 O 1.84321 0.00000 0.00000 H 2.45104 0.17541 -0.74962 H 2.45104 -0.17541 0.74962 Section 3.2 / H2S E[DFT+D(B3-LYP)/def2-TZVP] = -399.35681472560 a.u. 3 S -0.02786 0.03770 2.37128 H 1.24908 -0.04991 2.85605 H -0.25981 -1.28910 2.61418 Section 3.2 / NH3 E[DFT+D(B3-LYP)/def2-TZVP] = -56.54862450846 a.u. 4 N -0.00953 -0.00033 2.02171 H 0.90014 0.00053 2.51057 H -0.51769 -0.82146 2.38808 H -0.51765 0.82214 2.38512 ########################################### Section 3.3 ########################################### Section 3.3 / Cd_LI - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -682.01154172857 a.u. 9 Cd 0.01760 0.04789 -0.08907 S 2.35540 0.08554 -0.06852 O -2.16732 -0.01564 0.05599 C 2.84788 0.41334 -1.80735 H 2.51128 1.40704 -2.16384 H 3.95940 0.41913 -1.75430 H 2.53730 -0.39605 -2.49777 H -2.74608 0.74531 0.29749 H -2.72048 -0.83068 0.01107 Section 3.3 / Cu_LI - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2154.73052619246 a.u. 9 Cu 0.02578 -0.11452 -0.14247 S 2.15270 -0.30427 -0.17031 O -1.89141 -0.00808 0.00687 C 2.72132 0.45398 -1.71838 H 2.40357 1.51968 -1.76366 H 3.82754 0.38364 -1.74863 H 2.28128 -0.08323 -2.58868 H -2.50618 0.39465 -0.64798 H -2.41964 -0.36597 0.75696 Section 3.3 / Cd_SQ - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -967.34873801579 a.u. 20 Cd -0.81451 -0.46799 -0.43509 O 0.45084 -2.37440 0.48944 O 1.32984 0.06594 0.10578 N -0.24785 -0.86549 -2.60412 S -2.83195 0.05870 0.75741 H 1.12057 -1.63440 0.61552 H 0.14345 -2.63322 1.38597 H -0.87605 -0.48864 -3.32957 H -0.05840 -1.85602 -2.82237 H 0.67209 -0.32490 -2.58981 C 2.21761 0.46618 -0.76328 C 3.54542 0.91008 -0.15626 O 2.05414 0.50872 -1.99920 H 3.98416 0.08454 0.44603 H 4.25728 1.21433 -0.94858 H 3.37275 1.75839 0.54149 C -2.22308 1.23083 2.04240 H -1.82689 2.16849 1.59928 H -3.10009 1.48846 2.67418 H -1.44548 0.78162 2.69576 Section 3.3 / Cu_SQ - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2440.04928427204 a.u. 20 Cu -0.04919 0.15256 0.04195 O 0.41023 0.14949 2.07888 O 1.93814 0.12785 -0.09182 N -0.48744 -0.30305 -1.84798 S -2.02645 1.16622 0.68595 H 1.33236 0.49599 1.97434 H -0.21625 0.91912 2.23044 H -1.10598 0.40787 -2.26808 H -0.93702 -1.22469 -1.96578 H 0.49144 -0.30312 -2.28256 C 2.64102 -0.00602 -1.17742 C 4.14790 0.12720 -0.97413 O 2.18389 -0.22870 -2.31817 H 4.50140 -0.63933 -0.25020 H 4.68098 0.00648 -1.93785 H 4.38610 1.12106 -0.53558 C -2.89151 -0.25328 1.45989 H -2.24360 -0.79047 2.18545 H -3.77834 0.13818 2.00502 H -3.25380 -0.97214 0.69263 Section 3.3 / Cd_TH - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -775.98639113110 a.u. 14 Cd -0.16219 -0.00636 -0.26305 O 0.05031 -0.13381 1.99627 O 2.07014 0.04211 -0.65850 S -1.06960 -2.41222 -0.77111 N -1.02976 1.98885 -0.85340 H -0.13283 -0.93707 2.53979 H 0.18340 0.61204 2.62834 H 2.75791 -0.14436 0.02447 H 2.54173 0.19269 -1.51209 H -0.31729 -2.72052 -1.88173 H -2.19788 -2.11228 -1.50011 H -1.28327 2.04230 -1.85876 H -0.37106 2.77291 -0.68181 H -1.89578 2.21780 -0.32812 Section 3.3 / Cu_TH - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2248.66731422013 a.u. 14 Cu -0.02843 0.10257 -0.22529 O 0.72084 0.85311 1.55749 O 1.66057 -0.94581 -0.31303 S -1.10976 -1.41407 -1.85514 N -1.61850 1.32672 -0.27203 H 0.29489 0.74166 2.44310 H 1.34099 1.62011 1.62852 H 2.19384 -0.98909 0.51872 H 2.27744 -1.04385 -1.07847 H -0.31161 -2.52207 -1.67089 H -0.49838 -1.04980 -3.03667 H -1.76816 1.77585 -1.19787 H -1.50070 2.09938 0.41205 H -2.50922 0.84738 -0.03031 Section 3.3 / Cd_OH - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1250.57804363191 a.u. 28 Cd -0.61280 -0.37616 -0.66973 O 0.92128 0.46816 2.94912 O 1.73004 -0.88275 -0.73756 N -0.11715 0.16613 -2.92171 S -3.01556 0.24964 -0.58374 O -0.50926 -2.34715 0.59301 O -0.14942 1.45306 0.73915 H 1.25603 -0.40948 2.57655 H 0.26764 0.21939 3.63719 C -1.03872 0.42388 -3.91392 C 1.07855 0.48803 -3.40482 N 0.95808 0.94107 -4.68423 C -0.38222 0.90940 -5.02992 H -2.11043 0.25461 -3.74338 H 2.02188 0.41184 -2.84795 H -0.73951 1.22972 -6.01503 H 1.72423 1.26334 -5.27975 H 1.80513 -1.72383 -1.24096 H 1.75318 -1.19661 0.25745 H -3.34562 -0.85975 0.15040 C 0.33451 -2.48674 1.52590 C 0.04193 -3.51203 2.61471 O 1.42257 -1.81257 1.64402 H -0.82998 -4.14232 2.35069 H 0.93857 -4.14176 2.79681 H -0.17322 -2.97830 3.56812 H -1.11139 1.62716 0.89281 H 0.25644 1.17844 1.63772 Section 3.3 / Cu_OH - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2723.27966566775 a.u. 28 Cu -0.27952 -0.80404 -0.91940 O 0.81220 0.57866 2.73220 O 1.81697 -1.04480 -0.79036 N -0.03815 0.05024 -2.74202 S -2.58940 -0.49516 -0.96042 O -0.48108 -2.27899 0.48537 O -0.17331 1.11179 0.26546 H 1.20779 -0.30791 2.47517 H 0.14445 0.36809 3.41924 C -0.88771 0.13845 -3.82469 C 0.99434 0.85398 -2.98314 N 0.84001 1.45246 -4.19558 C -0.35067 1.01319 -4.74991 H -1.83341 -0.41740 -3.84183 H 1.83974 1.00852 -2.30182 H -0.70242 1.35609 -5.72924 H 1.48523 2.12635 -4.61312 H 2.05172 -1.88524 -1.24324 H 1.80779 -1.28828 0.22922 H -2.81360 -1.47468 -0.02894 C 0.28421 -2.38260 1.49370 C -0.20227 -3.23200 2.65905 O 1.42001 -1.80608 1.62045 H -1.06812 -3.85950 2.36901 H 0.62596 -3.85993 3.04911 H -0.51572 -2.55521 3.48663 H -1.16553 1.04743 0.28083 H 0.14527 1.00098 1.21922 Section 3.3 / Cd_TP - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1405.50212917179 a.u. 36 Cd 0.20394 1.16965 0.54490 S 2.89585 1.88382 0.66382 O 0.14689 3.34027 0.89947 O -2.04197 1.13398 0.17391 O 0.54487 0.44787 -1.77441 N 0.08498 -0.61571 1.89454 N -0.92875 -2.13363 3.12115 C -1.10457 -1.12909 2.22853 C 1.04658 -1.31553 2.60109 C 0.42249 -2.27341 3.37483 O -2.09509 3.58419 0.70259 C -0.94741 4.04485 0.92343 C -0.77865 5.51297 1.25412 C -0.45846 0.59954 -2.74058 C -0.80459 -0.45913 -3.59296 C -1.82095 -0.26881 -4.54394 C -2.49117 0.96181 -4.63069 C -2.13402 2.01109 -3.76735 C -1.11154 1.84058 -2.81863 H 2.23878 3.07874 0.89911 H 3.02748 2.13658 -0.67697 H -0.40025 5.61645 2.29484 H -0.01930 5.97320 0.58633 H -1.74412 6.04592 1.15934 H -2.19191 2.18133 0.39406 H -2.33640 0.99041 -0.75559 H 2.11578 -1.08707 2.51521 H -2.07180 -0.77964 1.84196 H 0.81656 -3.02323 4.06993 H -1.67829 -2.69069 3.54211 H 1.00843 -0.40771 -1.92150 H -3.28880 1.10610 -5.37583 H -0.28426 -1.43044 -3.52148 H -0.81045 2.67198 -2.16118 H -2.08896 -1.09706 -5.21915 H -2.64547 2.98452 -3.83709 Section 3.3 / Cu_TP - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2878.20530105413 a.u. 36 Cu -1.75302 0.63094 1.27514 S 3.77592 0.04169 -1.30273 O -2.88424 1.97407 2.30721 O -0.93434 -0.45792 -0.19911 O 0.70791 1.00861 -1.53840 N -0.60158 0.00281 2.73119 N 0.22191 -0.17138 4.75908 C -0.66054 0.49204 3.97369 C 0.34474 -1.00514 2.72437 C 0.87103 -1.12383 3.99496 O -3.20990 1.51256 0.20015 C -3.55718 2.19122 1.23666 C -4.66385 3.19344 1.18654 C 0.23488 1.51470 -2.74088 C -1.11439 1.90791 -2.79981 C -1.62670 2.41943 -4.00178 C -0.80550 2.54607 -5.13491 C 0.54093 2.15513 -5.06043 C 1.06737 1.63580 -3.86700 H 4.40687 1.19032 -1.70246 H 3.97685 -0.56882 -2.51241 H -4.27345 4.14188 0.75351 H -5.47920 2.83359 0.52550 H -5.04894 3.40378 2.20429 H -1.62210 -0.72457 -0.85169 H -0.23908 0.09666 -0.73456 H 0.57027 -1.57300 1.81436 H -1.32346 1.29945 4.30990 H 1.63184 -1.79279 4.41241 H 0.37588 0.00351 5.75648 H 1.68050 0.74575 -1.59082 H -1.21375 2.95112 -6.07403 H -1.75532 1.82547 -1.90677 H 2.12322 1.32497 -3.80982 H -2.68362 2.72801 -4.04828 H 1.19549 2.25120 -5.94166 Section 3.3 / Cd_W - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -625.84844306489 a.u. 19 Cd 0.00128 -0.00444 0.00061 O 0.04046 -0.17253 2.31015 O 2.31083 0.04266 0.17474 O -0.03518 0.16626 -2.30982 O -2.30809 -0.05048 -0.17499 O -0.15706 -2.31492 0.04148 O 0.16132 2.30575 -0.04275 H 0.88013 -0.08132 2.81651 H -0.69899 -0.06732 2.95179 H -0.87428 0.07811 -2.81767 H 0.70504 0.05677 -2.94984 H 2.95356 -0.69628 0.07283 H 2.81696 0.88285 0.08729 H -2.81467 -0.89033 -0.08680 H -2.95007 0.68878 -0.07063 H -0.07259 -2.82224 0.88125 H -0.05030 -2.95614 -0.69807 H 0.07973 2.81038 -0.88443 H 0.04962 2.94901 0.69432 Section 3.3 / Cu_W - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2098.52805791529 a.u. 19 Cu 0.00672 -0.00404 0.00015 O -0.14565 1.45193 3.61128 O 1.96857 0.11027 -0.26958 O 0.12747 -1.45867 -3.61338 O -1.95498 -0.11779 0.27048 O -0.21646 -1.58435 -1.15001 O 0.23071 1.57479 1.15232 H 0.60744 1.65951 4.21235 H -0.96842 1.73314 4.07447 H -0.62557 -1.69205 -4.20496 H 0.95346 -1.71300 -4.08624 H 2.57544 -0.64723 -0.44488 H 2.41679 0.75276 0.33257 H -2.40221 -0.76565 -0.32666 H -2.56244 0.64094 0.43829 H -0.01165 -2.47739 -0.78728 H -0.02224 -1.56654 -2.21549 H 0.03674 2.46924 0.78707 H 0.02398 1.55869 2.21547 Section 3.3 / Cd_LI - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -682.12275034906 a.u. 9 Cd 0.05160 0.02873 0.07669 S 2.39553 0.12828 0.01628 O -2.07430 -0.08551 0.24729 C 2.74319 0.39445 -1.77412 H 2.31433 1.34859 -2.14056 H 3.85064 0.44905 -1.84227 H 2.38851 -0.45317 -2.39456 H -2.55464 0.77491 0.17156 H -2.51988 -0.70945 -0.37660 Section 3.3 / Cu_LI - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2154.82593336036 a.u. 9 Cu 0.05791 -0.14029 -0.10072 S 2.17784 -0.31395 -0.13428 O -1.83012 -0.00956 -0.02217 C 2.67619 0.45473 -1.70168 H 2.31992 1.50759 -1.73225 H 3.78141 0.41774 -1.77710 H 2.21261 -0.09790 -2.54842 H -2.40318 0.39965 -0.70920 H -2.39761 -0.34213 0.70953 Section 3.3 / Cd_SQ - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -967.38566589836 a.u. 20 Cd -0.79583 -0.42938 -0.70798 O 0.13079 -2.32446 0.22567 O 2.30396 -1.07455 0.63387 N -0.75408 -1.09933 -2.87976 S -2.54840 0.78245 0.47921 H 1.06328 -1.88001 0.46378 H -0.29325 -2.58424 1.07432 H 0.12089 -0.79958 -3.34007 H -1.53181 -0.71134 -3.43727 H -0.80406 -2.12702 -2.97212 C 2.25538 0.06558 0.08086 C 3.47945 0.96860 0.18292 O 1.25285 0.54442 -0.55633 H 4.35045 0.41880 0.59236 H 3.72929 1.39075 -0.81409 H 3.24682 1.82733 0.85179 C -1.52035 1.63889 1.75282 H -0.64587 2.15140 1.29955 H -2.16020 2.40129 2.24720 H -1.15545 0.93163 2.52824 Section 3.3 / Cu_SQ - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2440.07822984652 a.u. 20 Cu -0.26386 -0.06835 -0.23322 O 0.27492 -0.32289 1.74628 O 1.77233 0.06039 -0.23431 N -0.44454 -0.13210 -2.22990 S -2.51488 0.07808 0.08153 H 1.23582 -0.13640 1.54525 H -0.03250 0.40274 2.33762 H -0.97122 0.66809 -2.61543 H -0.89895 -0.99614 -2.56663 H 0.55495 -0.09662 -2.56504 C 2.63522 0.06193 -1.20344 C 4.09239 0.14312 -0.75696 O 2.35251 0.00298 -2.42062 H 4.34228 -0.73595 -0.12276 H 4.77041 0.17212 -1.63360 H 4.24935 1.04908 -0.13153 C -2.79570 -0.00009 1.88981 H -2.44783 0.92040 2.41015 H -3.89045 -0.09635 2.06375 H -2.29639 -0.88283 2.34401 Section 3.3 / Cd_TH - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -776.30087246929 a.u. 14 Cd -0.14606 0.07024 -0.18757 O 0.30619 -0.16225 2.00469 O 2.02880 0.12023 -0.75617 S -1.11824 -2.28600 -0.69555 N -1.08976 1.95994 -0.79527 H -0.27490 -0.77437 2.51436 H 0.34660 0.66453 2.53981 H 2.66279 -0.29528 -0.12594 H 2.29588 -0.19250 -1.65177 H -0.13405 -2.68056 -1.56682 H -1.96904 -1.89676 -1.69870 H -0.80859 2.24382 -1.74902 H -0.83436 2.73524 -0.16059 H -2.12143 1.89580 -0.79125 Section 3.3 / Cu_TH - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2248.99530159956 a.u. 14 Cu 0.06834 -0.06120 -0.17769 O 0.76858 0.79086 1.52751 O 1.75746 -1.11521 -0.09642 S -0.38606 -1.30774 -2.17537 N -1.54647 1.06401 -0.29774 H 0.32827 0.50227 2.36329 H 0.81311 1.77656 1.56589 H 2.27326 -0.76424 0.67318 H 1.66302 -2.08597 0.06312 H 0.47590 -0.59528 -2.97244 H -1.49954 -0.67301 -2.66449 H -2.41829 0.51247 -0.38562 H -1.50816 1.71849 -1.09954 H -1.64559 1.64008 0.55650 Section 3.3 / Cd_OH - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1250.62217079598 a.u. 28 Cd -1.16999 0.49029 0.07768 O -0.21231 0.50909 2.39499 O 2.45476 -0.04538 0.09984 N -0.34402 0.15198 -2.06382 S -3.40983 1.51086 0.27198 O -0.98147 -1.79573 0.34747 O 0.71246 1.93903 0.34072 H 0.26404 -0.38584 2.24120 H -0.83577 0.38603 3.14516 C -0.40676 -1.02112 -2.79295 C 0.24289 1.06058 -2.84720 N 0.55472 0.51032 -4.04691 C 0.15371 -0.80975 -4.04041 H -0.84288 -1.93323 -2.36781 H 0.45911 2.10236 -2.57912 H 0.30235 -1.46733 -4.90428 H 1.01475 0.99558 -4.82341 H 2.44583 -0.41006 -0.81327 H 1.97091 -0.73197 0.66037 H -3.73482 0.81641 1.40820 C 0.00509 -2.34805 0.92882 C 0.14327 -3.85779 0.81576 O 0.91165 -1.71766 1.58017 H -0.81111 -4.32895 0.50610 H 0.91592 -4.08806 0.04737 H 0.49676 -4.28752 1.77622 H 1.47743 1.28128 0.17083 H 0.59809 1.88906 1.32725 Section 3.3 / Cu_OH - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2723.31153091284 a.u. 28 Cu 0.05431 -0.57878 -0.62314 O 0.51385 0.92105 2.69674 O 2.12241 -0.99604 -0.73808 N 0.05896 0.07884 -2.54658 S -2.23767 -0.19179 -0.37162 O 0.19658 -2.09749 0.67746 O 0.27952 1.61865 0.16764 H 1.44099 0.64361 2.86995 H -0.00965 0.04375 2.64628 C -0.26941 -0.58671 -3.71280 C 0.39312 1.32540 -2.89034 N 0.29259 1.47658 -4.23397 C -0.12477 0.28067 -4.78119 H -0.58701 -1.63675 -3.71232 H 0.69101 2.11459 -2.18910 H -0.27904 0.15494 -5.85879 H 0.49200 2.33742 -4.75242 H 2.37903 -1.27449 -1.64784 H 2.11569 -1.82766 -0.20202 H -2.24610 -0.53269 0.95803 C -0.29294 -2.29426 1.85279 C -0.37622 -3.75619 2.27925 O -0.71973 -1.40421 2.63198 H 0.53433 -4.31147 1.96953 H -0.52289 -3.83899 3.37511 H -1.24282 -4.23115 1.76593 H -0.71124 1.55123 0.06806 H 0.42987 1.42637 1.16241 Section 3.3 / Cd_TP - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1405.58885759784 a.u. 36 Cd -0.35280 1.60980 0.93261 S 2.23877 2.62832 1.40626 O -0.62754 3.76120 0.08487 O -2.30386 0.82489 -0.22072 O 0.67873 0.97539 -1.32271 N -0.14688 -0.42082 1.82966 N 0.49167 -2.13567 3.05255 C 0.74435 -0.84663 2.73260 C -0.99810 -1.48303 1.56889 C -0.60386 -2.56466 2.33250 O -1.55632 3.26937 2.05065 C -1.31556 4.09713 1.10877 C -1.85854 5.50978 1.19256 C -0.08658 0.89540 -2.47244 C -0.05076 -0.23982 -3.30131 C -0.86851 -0.28511 -4.44264 C -1.72322 0.78713 -4.75334 C -1.74736 1.91726 -3.91711 C -0.92770 1.98508 -2.77625 H 2.58483 2.48781 0.08809 H 2.99519 1.55405 1.79608 H -2.58732 5.67284 0.36856 H -2.35563 5.69412 2.16488 H -1.03318 6.23901 1.04539 H -3.14698 1.18431 0.14061 H -2.29504 1.09220 -1.17397 H -1.82513 -1.38586 0.85567 H 1.56279 -0.26280 3.17106 H -0.99915 -3.58234 2.42450 H 1.02917 -2.69596 3.72192 H 1.27848 0.19501 -1.26867 H -2.36663 0.74281 -5.64643 H 0.61274 -1.08484 -3.05100 H -0.92122 2.87741 -2.12780 H -0.83757 -1.17649 -5.09034 H -2.40583 2.76843 -4.15603 Section 3.3 / Cu_TP - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2878.29199589034 a.u. 36 Cu 0.53103 1.69597 0.80919 S 2.94032 1.52729 0.82431 O -1.19729 2.85746 0.95875 O -0.45348 -1.85718 -0.55158 O 0.15991 0.59670 -1.16567 N -0.05113 0.19427 1.95376 N -1.47490 -0.97814 3.15414 C -1.27537 0.18502 2.49542 C 0.54611 -1.01223 2.28186 C -0.34426 -1.75692 3.03542 O 0.65230 3.56993 0.03281 C -0.57404 3.79360 0.35039 C -1.24622 5.07893 -0.01980 C -0.69660 1.06760 -2.12844 C -1.86296 0.35950 -2.49233 C -2.70938 0.87556 -3.48697 C -2.41361 2.09545 -4.12028 C -1.25085 2.79626 -3.75140 C -0.39014 2.28834 -2.76611 H 3.04657 1.22155 -0.50919 H 3.21401 0.24393 1.21955 H -2.04444 5.32646 0.70928 H -0.50696 5.90310 -0.08489 H -1.71713 4.95598 -1.02177 H -0.31172 -2.05288 0.40740 H 0.09279 -2.52272 -1.03069 H 1.56806 -1.26878 1.97810 H -2.01705 0.98904 2.41699 H -0.26348 -2.74772 3.49619 H -2.33177 -1.23504 3.65543 H -0.06779 -0.38359 -0.92672 H -3.08344 2.49689 -4.89794 H -2.09629 -0.59405 -1.99164 H 0.52262 2.83092 -2.47615 H -3.61642 0.31299 -3.76557 H -1.00157 3.75125 -4.24395 Section 3.3 / Cd_W - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -626.14568510694 a.u. 19 Cd -0.07307 0.14695 0.03257 O 0.10399 0.33392 2.31794 O 2.20611 -0.12598 -0.28924 O 0.10761 0.42053 -2.24910 O -2.33106 -0.21218 0.27587 O -0.38824 -2.18712 -0.00902 O -0.22057 2.43515 0.03847 H 0.79269 -0.18211 2.79632 H -0.73548 0.17067 2.80695 H -0.54376 0.03647 -2.87935 H 0.99254 0.09920 -2.54163 H 2.61477 -0.97532 -0.00386 H 2.81854 0.57840 0.02508 H -2.40296 -1.18359 0.10689 H -2.98012 0.22144 -0.32462 H -0.08674 -2.73975 0.74856 H -0.14448 -2.69402 -0.81756 H 0.06589 2.86472 -0.80000 H 0.24207 2.91719 0.76171 Section 3.3 / Cu_W - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2098.83842660740 a.u. 19 Cu -0.43315 -0.42332 -0.10085 O 1.26074 1.52321 2.25248 O 1.43903 -0.45113 0.56638 O 0.23481 -0.08274 -2.22168 O -2.41201 -0.61072 -0.32311 O -0.31936 -2.28327 -0.87992 O -0.78738 1.38539 0.65936 H 1.89326 2.27730 2.18272 H 1.13625 1.34852 3.21577 H -0.32499 0.30839 -2.93084 H 1.12339 0.32741 -2.32960 H 1.71855 -1.32255 0.93314 H 1.56193 0.23984 1.31197 H -2.68163 -1.21132 -1.05809 H -2.91517 0.22981 -0.43924 H 0.21800 -2.97815 -0.43030 H 0.13592 -2.05761 -1.73743 H -0.73345 2.08389 -0.03583 H -0.07705 1.62163 1.36106 Section 3.3 / CH3COO- - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -228.50440229177 a.u. 7 O -0.00808 0.00824 1.88966 C 1.13983 -0.00048 2.41015 C 1.13222 0.01849 4.00020 O 2.27679 -0.01953 1.86876 H 0.54919 -0.85100 4.39015 H 2.16009 -0.00676 4.43189 H 0.60487 0.93232 4.36772 Section 3.3 / CH3S- - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -438.06552650094 a.u. 5 S -0.01818 0.00019 2.18712 C 1.72652 0.00003 2.69124 H 2.32281 0.88112 2.30860 H 1.88918 0.02094 3.80979 H 2.31253 -0.90219 2.34350 Section 3.3 / H2O - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -76.42537010791 a.u. 3 O 1.84321 0.00000 0.00000 H 2.45104 0.17541 -0.74962 H 2.45104 -0.17541 0.74962 Section 3.3 / H2S - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -399.35681472560 a.u. 3 S -0.02786 0.03770 2.37128 H 1.24908 -0.04991 2.85605 H -0.25981 -1.28910 2.61418 Section 3.3 / HS- - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -398.77803519066 a.u. 2 S 0.00326 0.01363 2.38850 H -0.31482 -1.31494 2.60060 Section 3.3 / Im - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -226.17642213729 a.u. 9 N 0.00448 -0.00432 1.94936 C 1.07650 -0.00620 2.81284 C -1.06732 0.04786 2.72178 N -0.73246 0.08004 4.05295 C 0.64717 0.04572 4.13076 H 2.11095 -0.04508 2.44312 H -2.11222 0.06511 2.37922 H 1.17804 0.06146 5.09010 H -1.37745 0.12186 4.84486 Section 3.3 / NH3 - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -56.54862450846 a.u. 4 N -0.00953 -0.00033 2.02171 H 0.90014 0.00053 2.51057 H -0.51769 -0.82146 2.38808 H -0.51765 0.82214 2.38512 Section 3.3 / PhOH - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -307.41483913349 a.u. 13 O -0.03726 0.27555 2.15124 C 1.20442 0.14023 2.70135 H -0.52247 -0.57134 2.25839 C 1.64398 -1.05459 3.30681 C 2.06716 1.25443 2.65152 C 2.93376 -1.13110 3.85589 C 3.35201 1.16573 3.20282 C 3.79575 -0.02394 3.80823 H 4.80740 -0.08657 4.23975 H 0.96975 -1.92901 3.34744 H 1.70702 2.17946 2.17485 H 3.26403 -2.07196 4.32658 H 4.01854 2.04306 3.15795 Section 3.3 / CH3COO- - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -228.61736383429 a.u. 7 O 0.01184 0.14065 1.87702 C 1.13840 0.00653 2.43968 C 1.12898 0.02767 3.99662 O 2.25594 -0.16140 1.87129 H 0.64398 -0.90021 4.38045 H 2.15524 0.08729 4.41986 H 0.52052 0.88076 4.37361 Section 3.3 / CH3S- - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -438.17657608238 a.u. 5 S -0.01671 0.00016 2.18764 C 1.74627 0.00004 2.69696 H 2.31576 0.88165 2.30620 H 1.88213 0.02096 3.80836 H 2.30540 -0.90272 2.34110 Section 3.3 / H2O - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -76.43770450101 a.u. 3 O 1.83900 -0.00000 0.00000 H 2.45314 0.17458 -0.74609 H 2.45314 -0.17458 0.74609 Section 3.3 / H2S - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -399.36177268357 a.u. 3 S -0.02568 0.03475 2.37280 H 1.25230 -0.04490 2.85598 H -0.26521 -1.29116 2.61273 Section 3.3 / HS- - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -398.89308383923 a.u. 2 S 0.00238 0.00993 2.38909 H -0.31394 -1.31124 2.60001 Section 3.3 / Im - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -226.19233948084 a.u. 9 N 0.00563 -0.00449 1.94483 C 1.08132 -0.00636 2.81128 C -1.06986 0.04801 2.72531 N -0.73043 0.07980 4.04853 C 0.64567 0.04568 4.12846 H 2.11803 -0.04515 2.44592 H -2.11688 0.06548 2.39016 H 1.17268 0.06164 5.09002 H -1.37847 0.12182 4.84050 Section 3.3 / NH3 - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -56.55743690560 a.u. 4 N -0.00812 -0.00035 2.00626 H 0.89225 0.00053 2.51522 H -0.51444 -0.81500 2.39346 H -0.51442 0.81569 2.39053 Section 3.3 / PhOH - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -307.42534411372 a.u. 13 O -0.03741 0.27632 2.15531 C 1.20286 0.14071 2.70281 H -0.53386 -0.56755 2.25751 C 1.64181 -1.05697 3.30695 C 2.06822 1.25558 2.65324 C 2.93364 -1.13338 3.85397 C 3.35565 1.16635 3.20309 C 3.79880 -0.02575 3.80703 H 4.81109 -0.09017 4.23770 H 0.96466 -1.92796 3.34574 H 1.71212 2.18401 2.17832 H 3.26427 -2.07517 4.32315 H 4.02222 2.04393 3.15800 ########################################### Section 3.4 ########################################### Section 3.4 / Zn_NH3 - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2197.72419224523 a.u. 21 Zn 0.00017 -0.00348 -0.00037 N 0.20247 -0.00355 2.07731 O 1.67097 1.40053 -0.11339 N -0.06155 -0.11459 -2.08511 O -1.79373 -1.23138 0.12560 O 1.22997 -1.85451 -0.03187 O -1.23202 1.80482 0.02985 H 0.87622 0.71336 2.40259 H 0.57615 -0.91632 2.39529 H -0.67316 0.13965 2.61149 H 2.62162 1.31496 -0.35327 H 1.47510 2.36357 -0.06694 H -0.92932 -0.54547 -2.45251 H 0.71656 -0.71518 -2.41336 H 0.05903 0.78810 -2.57819 H 2.15876 -1.97387 0.27245 H 0.96746 -2.71266 -0.43673 H -1.90316 -2.12063 0.53221 H -2.70072 -0.87941 -0.02180 H -1.63028 2.22847 0.82435 H -1.60248 2.28648 -0.74485 Section 3.4 / Cd_NH3 - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -586.12691446426 a.u. 21 Cd 0.00293 -0.04050 -0.00688 N 0.80286 -0.78410 1.97399 O 1.96359 -1.10352 -0.94135 N -0.95870 0.37038 -2.01379 O -1.53983 1.59805 0.79215 O -1.48990 -1.98338 0.16909 O 1.17291 2.12466 0.06699 H 1.76572 -1.14780 1.86068 H 0.21608 -1.58142 2.27899 H 0.81567 -0.10471 2.75442 H 2.01045 -1.96338 -1.41839 H 2.79536 -0.62731 -1.16549 H -1.56428 1.20636 -1.92745 H -1.57811 -0.41618 -2.27802 H -0.31727 0.52709 -2.81055 H -1.35244 -2.89383 -0.17934 H -2.40198 -1.97673 0.53988 H -2.35949 1.61202 1.33682 H -1.07297 2.45249 0.94161 H 1.86953 2.37301 0.71746 H 1.31822 2.71340 -0.70920 Section 3.4 / Cu_NH3 - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2058.82075069993 a.u. 21 Cu -0.28905 0.10016 0.07170 N -1.19555 0.61019 1.82935 O 1.30418 -0.50365 1.17907 N 0.85079 -0.01215 -1.60786 O -1.72329 1.08530 -1.06577 O -1.70218 -1.61444 -0.40003 O 3.42479 0.16690 -0.16583 H -0.53741 0.41689 2.60795 H -2.07902 0.10825 2.03369 H -1.41946 1.62186 1.87792 H 1.32564 -1.43512 1.50139 H 2.22494 -0.28343 0.76411 H 0.50771 0.66578 -2.31322 H 0.82297 -0.94750 -2.05340 H 1.85457 0.19300 -1.39233 H -2.17930 -2.17953 0.25091 H -1.69678 -2.14060 -1.23289 H -2.53959 0.53691 -1.15601 H -1.98978 2.03430 -1.03452 H 3.87809 1.00837 0.08357 H 4.14872 -0.47886 -0.35166 Section 3.4 / Fe_NH3 - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1682.07414759090 a.u. 21 Fe -0.00016 -0.00008 -0.00001 N -0.00694 0.11954 2.17192 O 1.12180 -1.83823 0.10443 N 0.00639 -0.12011 -2.17196 O -1.12066 1.83873 -0.10420 O -1.87249 -1.08834 0.05244 O 1.87229 1.08867 -0.05244 H 0.49090 -0.68476 2.59517 H -0.95530 0.12178 2.58891 H 0.45371 0.96991 2.54354 H 0.75508 -2.75047 0.05008 H 2.08974 -1.91588 -0.05830 H -0.49393 0.68268 -2.59516 H -0.45200 -0.97187 -2.54323 H 0.95451 -0.11968 -2.58947 H -2.14839 -1.76828 0.70953 H -2.61187 -1.02305 -0.59515 H -2.08865 1.91785 0.05756 H -0.75271 2.75050 -0.05054 H 2.61202 1.02289 0.59471 H 2.14869 1.76786 -0.71009 Section 3.4 / Mn_NH3 - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1569.38473838752 a.u. 21 Mn -0.00608 -0.00957 -0.00090 N -0.26155 0.00280 2.21882 O 2.05882 -0.79195 0.22396 N 0.19335 -0.12608 -2.22299 O -1.98859 0.96423 -0.22585 O -0.84918 -2.08441 -0.02505 O 0.85823 2.05266 0.03283 H 0.60375 -0.22261 2.74211 H -0.95922 -0.70396 2.51433 H -0.61048 0.89625 2.60964 H 2.40722 -1.69148 0.02730 H 2.83908 -0.23034 0.43529 H -0.56325 0.36308 -2.73442 H 0.16095 -1.10919 -2.54844 H 1.08340 0.24679 -2.59928 H -0.63541 -2.81429 0.60081 H -1.52493 -2.44986 -0.64166 H -2.89417 0.60256 -0.09050 H -2.09381 1.92874 -0.39210 H 0.94630 2.64790 0.81267 H 1.26105 2.54066 -0.72208 Section 3.4 / Zn_Im - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2387.24541467114 a.u. 25 Zn 0.00147 0.00397 -0.82863 N 0.00735 -0.00694 1.25621 O 2.08198 -0.52333 -0.83782 O -0.00195 0.01508 -2.90865 O -2.09518 0.50030 -0.81929 O -0.69753 -2.00441 -0.83525 O 0.69969 2.00534 -0.82057 C 1.09071 -0.26260 2.08452 C -1.03456 0.24490 2.06246 N -0.64930 0.15715 3.35744 C 0.69180 -0.16297 3.40264 H 2.08012 -0.50157 1.68034 H -2.05206 0.48963 1.73541 H 1.23720 -0.29026 4.34603 H -1.25617 0.30562 4.17222 H 2.53344 -1.39536 -0.78671 H 2.76721 0.17907 -0.77186 H -0.77109 0.18098 -3.49807 H 0.78579 -0.16279 -3.47037 H -0.70663 -2.52155 0.00204 H -0.70968 -2.64371 -1.58332 H -2.75254 -0.22823 -0.89347 H -2.56706 1.35197 -0.96001 H 0.78204 2.63777 -1.56966 H 0.74763 2.51808 0.01771 Section 3.4 / Cd_Im - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -775.64193861277 a.u. 25 Cd 0.02042 -0.00824 -0.70530 N 0.08492 -0.01305 1.52784 O 2.21293 -0.92103 -0.81955 O 0.28178 0.04701 -2.96739 O -2.25428 0.60874 -0.61533 O -1.42607 -1.97520 -0.58478 O 0.66194 2.22219 -0.84273 C 1.14810 -0.36769 2.34184 C -0.91062 0.38303 2.33397 N -0.51159 0.29076 3.62484 C 0.78525 -0.18023 3.66115 H 2.09623 -0.73158 1.92945 H -1.89757 0.73331 2.00542 H 1.32876 -0.33940 4.60071 H -1.08133 0.53475 4.44338 H 2.49006 -1.85553 -0.68552 H 3.01523 -0.36563 -0.69217 H -0.41067 0.12874 -3.66163 H 1.05541 -0.41341 -3.36569 H -1.43041 -2.39897 0.30474 H -1.52595 -2.70796 -1.23615 H -2.81411 -0.19462 -0.72509 H -2.75842 1.39102 -0.93362 H 0.86693 2.71999 -1.66546 H 0.84318 2.81449 -0.07949 Section 3.4 / Cu_Im - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2248.33136923773 a.u. 25 Cu -0.02478 -0.02212 -0.79835 N 0.01135 -0.00090 1.19160 O 2.25449 -0.08286 -0.91236 O -0.04289 0.11833 -2.82398 O -2.29916 0.03555 -0.73317 O -0.09071 -2.09613 -0.79415 O 0.14958 2.03869 -0.85997 C 1.14821 -0.02852 1.98420 C -1.05270 0.05806 2.00832 N -0.62268 0.06586 3.29070 C 0.75642 0.01245 3.30786 H 2.15137 -0.07192 1.54801 H -2.10029 0.09601 1.68747 H 1.33695 0.00748 4.23918 H -1.22910 0.10609 4.11902 H 2.96263 -0.76436 -0.86553 H 2.70936 0.79001 -0.88687 H -0.75380 -0.28116 -3.37706 H 0.81688 0.00634 -3.29458 H 0.04904 -2.52620 0.08161 H 0.36243 -2.65371 -1.46800 H -2.81198 -0.80151 -0.81034 H -2.91999 0.75990 -0.97559 H -0.15135 2.50957 -1.67166 H -0.06134 2.59915 -0.07853 Section 3.4 / Fe_Im - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1871.59481720787 a.u. 25 Fe -0.00445 -0.01919 -0.87573 N 0.01342 -0.00383 1.25591 O 2.08319 -0.48519 -0.88965 O 0.00326 0.06571 -3.02479 O -2.09121 0.47244 -0.86147 O -0.59803 -2.06841 -0.85745 O 0.59281 2.03365 -0.89321 C 1.11139 -0.16527 2.08851 C -1.04518 0.17360 2.06139 N -0.65522 0.12932 3.35837 C 0.70617 -0.08497 3.40636 H 2.11954 -0.33008 1.69255 H -2.07836 0.34390 1.73514 H 1.25964 -0.16065 4.35063 H -1.27191 0.23972 4.17179 H 2.51894 -1.34180 -0.67707 H 2.75419 0.22743 -0.78272 H -0.75917 -0.00687 -3.64215 H 0.81979 -0.10105 -3.54840 H -0.82023 -2.51439 -0.00859 H -0.44699 -2.77274 -1.52877 H -2.79469 -0.20982 -0.95999 H -2.49864 1.35072 -1.04191 H 0.79675 2.58220 -1.68464 H 0.52076 2.63680 -0.11924 Section 3.4 / Mn_Im - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1758.91011091660 a.u. 25 Mn 0.00044 0.00000 -0.89126 N 0.00281 0.00031 1.28674 O 2.21522 0.00576 -0.89367 O -0.00193 -0.00030 -3.07187 O -2.22038 -0.00577 -0.88885 O 0.00612 -2.18770 -0.89097 O -0.00524 2.18763 -0.89156 C 1.11880 0.00005 2.11176 C -1.06437 0.00024 2.09878 N -0.66509 0.00001 3.39329 C 0.71438 -0.00016 3.43224 H 2.13613 0.00007 1.70390 H -2.11410 0.00010 1.77989 H 1.27764 -0.00027 4.37377 H -1.28565 -0.00004 4.21120 H 2.79630 -0.78527 -0.82411 H 2.79128 0.79978 -0.81689 H -0.78597 -0.00031 -3.66608 H 0.79837 0.00074 -3.64456 H 0.03155 -2.71849 -0.06280 H 0.03568 -2.81655 -1.64747 H -2.79862 -0.80071 -0.93666 H -2.80315 0.78563 -0.94043 H 0.02313 2.81639 -1.64819 H 0.01410 2.71885 -0.06352 Section 3.4 / Zn_Ac - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2389.86359248211 a.u. 23 Zn 0.02325 0.10167 -0.67809 O -0.68666 0.63427 1.16242 O 2.01340 -0.02485 -0.05139 O 0.31770 -0.14655 -2.73883 O -1.89920 -0.73688 -1.23571 O 0.01174 -2.03919 -0.02542 O 0.02268 2.17511 -1.00949 C -0.14568 0.10832 2.20213 C -0.58960 0.57833 3.56551 O 0.74748 -0.80544 2.13221 H -1.31719 1.41139 3.49645 H -1.04539 -0.27849 4.11100 H 0.30025 0.88616 4.15769 H 1.81413 -0.35596 0.89700 H 2.50188 0.82470 0.03525 H -0.45260 -0.60266 -3.15077 H 1.14216 -0.50551 -3.13562 H 0.29530 -1.79454 0.93960 H 0.65506 -2.70363 -0.35672 H -2.69090 -0.35555 -0.79287 H -1.68609 -1.58981 -0.76103 H -0.18315 2.60748 -1.86702 H -0.44641 2.65704 -0.29003 Section 3.4 / Cd_Ac - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -778.25505541253 a.u. 23 Cd 0.11110 0.17456 -0.59751 O -0.71421 0.72027 1.40199 O 2.16853 -0.26787 0.30818 O 0.18100 -0.21391 -2.84012 O -1.83543 -1.11715 -1.39900 O -0.09288 -2.22164 0.16654 O -0.17006 2.45646 -0.75817 C -0.25535 0.07883 2.41489 C -0.73204 0.47980 3.79080 O 0.57318 -0.89050 2.31458 H -1.35734 1.39397 3.75883 H -1.31936 -0.36115 4.22385 H 0.14565 0.62690 4.45769 H 1.80029 -0.53552 1.22530 H 2.85471 0.42313 0.44081 H -0.63824 -0.78052 -2.89043 H 0.91311 -0.65965 -3.32095 H 0.12487 -1.90027 1.12078 H 0.55081 -2.92880 -0.05828 H -2.78728 -0.94018 -1.23350 H -1.52402 -1.84541 -0.77577 H -0.45855 3.00923 -1.51686 H -0.67533 2.73091 0.04285 Section 3.4 / Cu_Ac - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2250.95695058938 a.u. 23 Cu 0.22680 0.34071 -0.83457 O -0.04886 1.28880 0.85254 O 1.72530 -0.79041 -0.14068 O 0.31188 -0.58776 -2.66207 O -1.25649 -1.35730 -0.79825 O -0.86151 -2.55543 1.41107 O -1.01828 1.70551 -1.68011 C 0.11147 0.69261 1.98525 C -0.43446 1.38648 3.20734 O 0.68453 -0.43543 2.10810 H -0.74498 2.42687 2.98534 H -1.31476 0.81110 3.57564 H 0.33167 1.36710 4.01230 H 1.38367 -0.77942 0.88025 H 2.61052 -0.35629 -0.13797 H -0.37356 -1.24516 -2.30079 H 1.14666 -1.09960 -2.78241 H -0.29528 -1.93626 1.95058 H -0.52262 -3.46697 1.53937 H -2.20919 -1.11906 -0.80629 H -1.09811 -1.96490 0.03688 H -0.87840 1.94095 -2.62580 H -1.12800 2.53437 -1.15902 Section 3.4 / Fe_Ac - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1874.21245253333 a.u. 23 Fe -0.14817 0.03113 -0.76817 O -0.88231 -0.02015 1.20007 O 1.21844 1.57427 -0.16165 O 0.81131 0.45040 -2.64338 O -0.83954 -1.94722 -1.19330 O 1.49465 -1.33509 -0.15343 O -2.00133 1.05158 -0.91354 C -0.04759 0.02369 2.17513 C -0.56908 -0.06481 3.58816 O 1.21487 0.14237 1.99639 H -1.67128 -0.16441 3.61584 H -0.09711 -0.93206 4.09952 H -0.25297 0.83769 4.15546 H 1.39996 1.15521 0.77110 H 0.90550 2.49414 -0.00966 H 0.47562 0.47566 -3.56602 H 1.53020 1.11629 -2.55602 H 1.62455 -0.94145 0.78073 H 2.36882 -1.36271 -0.60207 H -1.66208 -2.29392 -0.77998 H -0.07520 -2.43689 -0.78984 H -2.73199 1.13220 -1.56525 H -2.38397 1.01614 -0.00351 Section 3.4 / Mn_Ac - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1761.52535846908 a.u. 23 Mn 0.13203 0.12507 -0.77162 O -0.66346 0.66400 1.12160 O 2.08973 -0.12856 0.10816 O 0.17573 -0.11301 -2.93410 O -1.88306 -0.80333 -1.31924 O -0.00916 -2.05928 -0.02461 O 0.02494 2.28476 -0.97630 C -0.21994 0.11764 2.19407 C -0.69860 0.62878 3.53112 O 0.61555 -0.85364 2.17719 H -1.38997 1.48759 3.41872 H -1.20580 -0.19946 4.07499 H 0.17905 0.91661 4.15149 H 1.79055 -0.44802 1.03316 H 2.72496 0.60980 0.23715 H -0.67374 -0.53840 -3.20147 H 0.87614 -0.38055 -3.56856 H 0.21553 -1.79919 0.95578 H 0.60793 -2.77730 -0.28731 H -2.69600 -0.44477 -0.89814 H -1.62875 -1.62808 -0.81128 H -0.18572 2.83724 -1.76043 H -0.42435 2.66967 -0.18809 Section 3.4 / Zn_W - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2237.45167083024 a.u. 19 Zn -0.00000 -0.00000 0.00000 O 0.47757 1.38480 -1.49668 O -1.72587 -0.54651 -1.05319 O -0.47758 -1.38480 1.49669 O 1.72588 0.54650 1.05320 O 1.08711 -1.47572 -1.01463 O -1.08710 1.47574 1.01460 H -0.04424 1.56080 -2.31223 H 1.26649 1.97299 -1.50637 H 0.04450 -1.56117 2.31199 H -1.26673 -1.97266 1.50661 H -1.78851 -1.25721 -1.73095 H -2.61458 -0.13433 -0.96049 H 2.61457 0.13430 0.96054 H 1.78852 1.25723 1.73092 H 1.57155 -1.35636 -1.86283 H 1.20468 -2.40869 -0.72460 H -1.57109 1.35658 1.86308 H -1.20510 2.40855 0.72425 Section 3.4 / Cd_W - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -625.84750623809 a.u. 19 Cd -0.00007 -0.00001 -0.00002 O 0.45600 -1.98171 1.09060 O 1.93154 -0.59401 -1.11710 O -0.45611 1.98148 -1.09092 O -1.93126 0.59450 1.11745 O -1.50672 -1.36073 -1.10151 O 1.50692 1.36056 1.10159 H 1.32434 -2.40231 0.89109 H 0.17030 -2.30063 1.97732 H -1.32420 2.40246 -0.89117 H -0.17036 2.30019 -1.97770 H 2.05521 -0.97759 -2.01568 H 2.72900 -0.05160 -0.91547 H -2.72911 0.05247 0.91630 H -2.05438 0.97789 2.01620 H -1.43529 -2.32687 -0.92188 H -1.91231 -1.25713 -1.99297 H 1.43558 2.32669 0.92190 H 1.91245 1.25676 1.99305 Section 3.4 / Cu_W - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -2098.54122854806 a.u. 19 Cu 0.00299 0.00137 -0.00023 O -0.05137 -0.00195 3.61772 O -0.02706 1.40364 -1.39000 O 0.03196 -0.00196 -3.61805 O 0.03025 -1.40414 1.38801 O -0.02559 -1.40415 -1.38765 O 0.03247 1.40374 1.39024 H 0.67882 -0.00515 4.28549 H -0.89613 0.00132 4.13405 H -0.70612 0.00209 -4.27705 H 0.87056 -0.00688 -4.14432 H -0.03158 1.07832 -2.35867 H -0.64205 2.16928 -1.29006 H 0.65389 -2.16332 1.29192 H 0.02505 -1.08007 2.35710 H -0.63650 -2.17240 -1.28334 H -0.03662 -1.08000 -2.35617 H 0.64796 2.16927 1.29336 H 0.03268 1.07757 2.35810 Section 3.4 / Fe_W - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1721.80260069114 a.u. 19 Fe -0.00013 -0.00003 0.00005 O -1.21997 0.85968 1.48498 O 1.68616 -0.23621 1.29609 O 1.22011 -0.85964 -1.48480 O -1.68612 0.23639 -1.29633 O -0.74964 -1.93391 0.50108 O 0.74982 1.93378 -0.50117 H -0.98238 1.15278 2.39488 H -2.13252 1.17895 1.29513 H 0.98280 -1.15239 -2.39489 H 2.13244 -1.17935 -1.29466 H 1.75965 -0.81145 2.09183 H 2.41968 0.41913 1.34241 H -2.41978 -0.41877 -1.34304 H -1.75931 0.81189 -2.09190 H -1.37858 -2.10677 1.23866 H -0.39783 -2.80259 0.19963 H 1.37921 2.10624 -1.23846 H 0.39809 2.80265 -0.20017 Section 3.4 / Mn_W - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -1609.12043276900 a.u. 19 Mn 0.00001 0.00001 0.00001 O -1.23124 1.26273 -1.27814 O 1.77618 0.67437 -1.06511 O 1.23122 -1.26286 1.27803 O -1.77620 -0.67427 1.06513 O 0.22084 1.61815 1.44125 O -0.22082 -1.61816 -1.44119 H -0.90388 1.85931 -1.98974 H -2.20914 1.36978 -1.23531 H 0.90383 -1.85957 1.98950 H 2.20915 -1.36971 1.23536 H 2.34743 1.44434 -0.84077 H 2.16345 0.24666 -1.86292 H -2.16347 -0.24655 1.86294 H -2.34745 -1.44425 0.84084 H -0.15434 2.52639 1.37997 H 0.74249 1.57369 2.27513 H 0.15454 -2.52633 -1.37999 H -0.74263 -1.57379 -2.27497 Section 3.4 / Zn_NH3 - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2198.02539233140 a.u. 21 Zn 0.01538 -0.03839 -0.01009 N -0.29691 -0.03012 2.05052 O 1.64348 1.36653 0.29441 N 0.33751 -0.03482 -2.07099 O -1.70005 -1.30888 -0.32796 O 1.22481 -1.79732 0.25519 O -1.14763 1.78437 -0.19389 H 0.23858 0.71874 2.52141 H 0.03227 -0.92151 2.45920 H -1.28210 0.07550 2.34432 H 2.41550 1.33749 -0.31513 H 1.23682 2.25485 0.15602 H -0.40739 -0.55451 -2.56591 H 1.22774 -0.49329 -2.32927 H 0.37192 0.90846 -2.49267 H 2.13304 -1.67127 0.61309 H 1.32912 -2.41885 -0.50031 H -1.83796 -2.02498 0.33325 H -2.55890 -0.82953 -0.37054 H -1.75044 2.07264 0.52818 H -1.60768 2.02098 -1.03066 Section 3.4 / Cd_NH3 - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -586.41791049515 a.u. 21 Cd 0.15474 0.06945 -0.00285 N -0.01686 0.03804 2.24894 O 2.49745 -0.01736 0.21365 N 0.08803 0.13950 -2.25965 O -2.21019 -0.71969 -0.05226 O -0.06231 -2.32262 -0.21724 O -0.26398 2.39346 0.00704 H 0.92109 0.06590 2.68209 H -0.46976 -0.82628 2.58873 H -0.55343 0.82930 2.64059 H 2.97268 -0.43964 -0.53792 H 2.94578 0.84972 0.34146 H -0.64646 0.76136 -2.63570 H -0.09598 -0.80604 -2.63451 H 0.98167 0.45083 -2.67449 H 0.24520 -2.89269 0.52312 H -1.05222 -2.25891 -0.12343 H -2.76587 -0.53586 0.73905 H -2.77812 -0.49881 -0.82534 H 0.07991 2.91828 0.76524 H 0.03171 2.88093 -0.79504 Section 3.4 / Cu_NH3 - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2059.12178956976 a.u. 21 Cu -0.28012 0.66680 -0.16089 N -0.59983 0.48525 1.81900 O 1.67363 -0.38491 0.04077 N -0.26955 1.05808 -2.12721 O -1.42706 -0.98494 -0.52984 O 0.30431 -2.65083 0.47527 O 0.81398 2.37275 0.26214 H -0.05384 -0.28916 2.23411 H -1.59042 0.32838 2.07135 H -0.29752 1.35452 2.29277 H 1.40193 -1.32550 0.27320 H 2.19827 -0.46129 -0.78726 H -0.69814 0.25561 -2.62068 H 0.67599 1.19595 -2.52336 H -0.82705 1.89548 -2.37196 H 0.17480 -3.03654 1.37289 H 0.53092 -3.41223 -0.10902 H -0.90862 -1.76636 -0.11339 H -2.31335 -0.96180 -0.09990 H 1.73537 2.04427 0.40873 H 0.88250 3.04096 -0.46023 Section 3.4 / Fe_NH3 - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1682.37358649111 a.u. 21 Fe -0.00844 0.01090 0.00222 N -0.60017 0.37344 2.04048 O 1.34933 -1.50693 0.68017 N 0.58000 -0.35067 -2.03665 O -1.36018 1.53441 -0.67563 O -1.46031 -1.54688 -0.16580 O 1.44919 1.56319 0.18000 H -0.06504 -0.24827 2.67049 H -1.59996 0.19851 2.23780 H -0.41152 1.34041 2.35402 H 1.13328 -2.42423 0.39396 H 2.31483 -1.39996 0.52045 H 0.04744 0.27631 -2.66360 H 0.38246 -1.31564 -2.35091 H 1.58055 -0.18321 -2.23653 H -1.84167 -1.99395 0.62284 H -2.16745 -1.56248 -0.84929 H -2.32544 1.44103 -0.50636 H -1.12987 2.45114 -0.39884 H 2.13824 1.57596 0.88162 H 1.85508 2.00277 -0.60067 Section 3.4 / Mn_NH3 - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1569.68131702914 a.u. 21 Mn -0.00424 0.00296 -0.00206 N -0.01265 0.17880 2.19462 O 2.15783 -0.51702 0.14209 N 0.22898 0.03923 -2.19274 O -2.20622 -0.08435 -0.17266 O -0.10238 -2.20634 0.11597 O -0.49654 2.16930 -0.10177 H 0.67563 0.82702 2.61330 H 0.16269 -0.74417 2.62767 H -0.93714 0.47967 2.54723 H 2.74000 -0.30586 -0.62335 H 2.67014 -0.24348 0.93697 H -0.68852 0.20196 -2.64216 H 0.55963 -0.87033 -2.55726 H 0.86919 0.75124 -2.58310 H 0.82592 -2.53741 0.08436 H -0.60202 -2.74175 -0.54131 H -2.75563 -0.63505 0.42974 H -2.55596 0.83416 -0.09652 H -0.32226 2.73173 0.68714 H -0.19614 2.70453 -0.87140 Section 3.4 / Zn_Im - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2387.52932352762 a.u. 25 Zn -0.00953 -0.00839 -0.82194 N 0.01897 0.02156 1.26516 O 2.11845 0.01991 -0.85140 O -0.03802 -0.03833 -2.90875 O -2.12287 -0.03650 -0.79268 O 0.01884 -2.11010 -0.79217 O -0.03803 2.10353 -0.85185 C 1.12949 0.01582 2.09095 C -1.05457 0.01541 2.06152 N -0.66860 0.00718 3.35927 C 0.71076 0.00678 3.40908 H 2.14276 0.01697 1.67144 H -2.09725 0.01393 1.72174 H 1.25823 -0.00061 4.35877 H -1.29884 0.00122 4.16728 H 2.62703 -0.74349 -1.20627 H 2.60716 0.82915 -1.12283 H -0.84355 0.27961 -3.37576 H 0.73098 0.32023 -3.40679 H 0.42647 -2.53056 -0.00185 H 0.34842 -2.60835 -1.57433 H -2.59999 -0.83255 -1.11909 H -2.62598 0.74573 -1.11348 H 0.26483 2.61390 -1.63620 H 0.32566 2.56527 -0.06296 Section 3.4 / Cd_Im - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -775.91961250441 a.u. 25 Cd -0.00625 0.00661 -0.71475 N 0.01589 -0.02118 1.54575 O 2.34206 -0.01155 -0.73798 O -0.02862 0.03468 -2.99786 O -2.33385 0.02461 -0.69174 O -0.02458 -2.32714 -0.74327 O 0.01197 2.32639 -0.68641 C 1.11932 -0.02745 2.37749 C -1.06576 -0.00146 2.33054 N -0.68880 0.00374 3.63105 C 0.68966 -0.01235 3.69206 H 2.13972 -0.04021 1.97542 H -2.10678 0.01148 1.98355 H 1.23027 -0.01090 4.64560 H -1.32510 0.01803 4.43448 H 2.82018 -0.78592 -0.36602 H 2.83758 0.78321 -0.43863 H -0.67123 -0.56143 -3.44559 H 0.84282 -0.14746 -3.41933 H 0.15136 -2.72731 0.13855 H 0.55589 -2.81079 -1.37369 H -2.78371 -0.80150 -0.98101 H -2.78101 0.75593 -1.17520 H 0.34924 2.80335 -1.47831 H 0.45733 2.74165 0.08620 Section 3.4 / Cu_Im - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2248.61510808552 a.u. 25 Cu -0.01597 0.00860 -0.80262 N 0.02162 -0.01903 1.18177 O 2.22506 0.05435 -0.84443 O -0.05407 0.03661 -2.81461 O -2.23475 -0.03669 -0.76123 O 0.02619 -2.08384 -0.83255 O -0.05787 2.08824 -0.77287 C 1.14029 -0.03005 1.99600 C -1.05836 0.00567 1.97260 N -0.66247 0.00724 3.26479 C 0.71671 -0.01485 3.31174 H 2.14918 -0.04192 1.56807 H -2.09806 0.02215 1.62495 H 1.26734 -0.01699 4.25952 H -1.29071 0.02266 4.07464 H 2.80413 -0.72190 -1.01488 H 2.72226 0.83205 -1.18372 H -0.70224 -0.59495 -3.20726 H 0.82033 -0.18134 -3.21766 H 0.06860 -2.43885 0.08664 H 0.79492 -2.48521 -1.30132 H -2.68980 -0.82696 -1.13066 H -2.67329 0.73984 -1.17702 H 0.23062 2.49687 -1.62281 H 0.51237 2.48463 -0.07394 Section 3.4 / Fe_Im - cosmo E[DFT+D(B-P)/def-TZVP,epsilon=infinity] = -1872.47683805327 a.u. 25 Fe -0.00489 -0.00918 -0.87851 N 0.02658 0.01642 1.25702 O 2.10297 0.29700 -0.91324 O -0.03643 -0.03484 -3.01885 O -2.10174 -0.31376 -0.84396 O 0.29721 -2.08670 -0.85805 O -0.30784 2.07410 -0.89902 C 1.12257 0.08554 2.09871 C -1.05196 -0.06261 2.04499 N -0.68106 -0.04611 3.34891 C 0.69319 0.04864 3.41344 H 2.14330 0.15801 1.70436 H -2.08930 -0.14212 1.69726 H 1.23125 0.08030 4.36805 H -1.31849 -0.09707 4.14966 H 2.71828 -0.44523 -0.71700 H 2.52665 1.11913 -0.57833 H -0.55729 0.65963 -3.48326 H 0.86291 0.00442 -3.41924 H 0.33888 -2.58771 -0.01331 H 0.77343 -2.62142 -1.53200 H -2.47635 -1.13098 -1.24609 H -2.69355 0.42649 -1.11169 H 0.10182 2.70265 -1.53531 H -0.41725 2.56233 -0.05223 Section 3.4 / Mn_Im - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1759.18937964288 a.u. 25 Mn -0.00452 0.00767 -0.89314 N 0.02081 -0.01263 1.29203 O 2.18754 0.03920 -0.91825 O -0.02959 0.02776 -3.05678 O -2.18829 -0.02376 -0.86812 O 0.02654 -2.16740 -0.91370 O -0.03552 2.17880 -0.87262 C 1.12119 -0.01604 2.13057 C -1.05918 -0.00628 2.08004 N -0.68702 -0.00579 3.38273 C 0.69189 -0.01191 3.44557 H 2.14229 -0.02002 1.72951 H -2.10025 -0.00152 1.73292 H 1.23071 -0.01248 4.40033 H -1.32457 -0.00112 4.18518 H 2.74293 -0.74891 -0.72655 H 2.72977 0.82922 -0.69864 H -0.80330 -0.30820 -3.56232 H 0.76878 -0.22445 -3.57331 H 0.29646 -2.66181 -0.10753 H 0.34863 -2.69254 -1.68066 H -2.69281 -0.83481 -1.10332 H -2.72537 0.74030 -1.17727 H 0.25325 2.70260 -1.65388 H 0.26982 2.67397 -0.07977 Section 3.4 / Zn_Ac - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2389.97151795631 a.u. 23 Zn 0.01158 0.00922 -0.65683 O -0.88316 0.00174 1.22530 O 1.49154 1.37691 0.03123 O 0.80963 0.02372 -2.59754 O -1.19391 -1.54844 -1.45392 O 1.34728 -1.51485 0.00055 O -1.33764 1.54055 -1.15448 C -0.14819 -0.01968 2.27061 C -0.83268 0.03787 3.62405 O 1.12989 -0.06479 2.24422 H -1.91376 -0.19744 3.54115 H -0.33310 -0.65740 4.33283 H -0.71930 1.06737 4.03616 H 1.56788 0.98939 0.96866 H 1.11661 2.28096 0.14253 H 0.21435 -0.42886 -3.23870 H 1.04914 0.88687 -3.00515 H 1.49931 -1.15622 0.93740 H 2.21868 -1.47922 -0.45621 H -2.12726 -1.56945 -1.14112 H -0.80391 -2.40735 -1.16582 H -1.81022 1.49435 -2.01638 H -2.03431 1.65932 -0.46776 Section 3.4 / Cd_Ac - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -778.36285341535 a.u. 23 Cd -0.22680 0.04664 -0.53526 O -1.00884 0.06477 1.58693 O 1.55283 1.38767 0.19512 O 0.64194 0.51309 -2.64619 O -1.14073 -1.92419 -1.34967 O 1.26150 -1.66287 0.22088 O -1.68854 1.62438 -1.36424 C -0.16066 0.01597 2.54182 C -0.69196 0.07876 3.96298 O 1.10474 -0.06712 2.38048 H -1.79576 -0.02807 3.99071 H -0.20880 -0.71107 4.57861 H -0.40669 1.06014 4.40676 H 1.57221 0.96509 1.12086 H 1.32004 2.33367 0.33368 H 0.79583 -0.25862 -3.23795 H 1.51402 0.96471 -2.56592 H 1.39917 -1.22709 1.12567 H 2.14601 -1.69293 -0.20834 H -2.04290 -2.15067 -1.02559 H -0.53748 -2.58585 -0.93013 H -1.43366 1.73700 -2.31107 H -2.64831 1.40547 -1.36959 Section 3.4 / Cu_Ac - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2251.05665449091 a.u. 23 Cu -0.15932 -0.07984 -0.63273 O -0.45382 0.73537 1.14172 O 1.75122 -0.81087 -0.16511 O 0.11924 -0.78609 -2.51199 O -1.96354 0.76697 -1.21996 O -0.83207 -2.09102 0.19256 O 1.00067 1.77031 -1.21044 C -0.01600 0.17098 2.21655 C -0.40527 0.83678 3.52148 O 0.67070 -0.89172 2.23402 H -0.71150 1.89151 3.36556 H -1.26398 0.27547 3.95641 H 0.44051 0.77281 4.23883 H 1.56137 -0.95018 0.83064 H 2.30945 0.00201 -0.23174 H -0.62754 -1.31649 -2.87717 H 0.90606 -1.38237 -2.51897 H -0.33841 -2.00170 1.05541 H -0.34769 -2.79594 -0.29404 H -1.77558 1.56700 -1.76645 H -2.38892 1.11867 -0.40075 H 1.01081 2.03764 -2.15696 H 0.73876 2.57606 -0.71084 Section 3.4 / Fe_Ac - cosmo E[DFT+D(B-P)/def-TZVP,epsilon=infinity] = -1874.90360933482 a.u. 23 Fe 0.00663 -0.17045 -0.76643 O -0.89903 -0.15605 1.16320 O 1.59474 1.17677 -0.03940 O 0.91521 -0.03406 -2.65066 O -1.63967 -1.26540 -1.46713 O 1.30265 -1.68195 -0.03533 O -1.11526 1.67397 -0.96201 C -0.16443 -0.14211 2.20990 C -0.84338 0.10915 3.54394 O 1.10475 -0.29831 2.19119 H -0.24198 -0.31068 4.37713 H -0.92661 1.21061 3.69607 H -1.87125 -0.31138 3.54793 H 1.64821 0.82135 0.90188 H 1.24125 2.09301 0.03615 H 0.42663 0.13957 -3.48643 H 1.72212 0.52939 -2.68330 H 1.41991 -1.29494 0.90881 H 2.19234 -1.69051 -0.45584 H -2.22063 -1.63645 -0.76402 H -1.56756 -1.96381 -2.15652 H -1.74323 1.68476 -1.72119 H -1.68303 1.70247 -0.15460 Section 3.4 / Mn_Ac - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1761.63268255836 a.u. 23 Mn -0.10964 0.07680 -0.73169 O -0.87849 0.13519 1.26900 O 1.65922 1.20694 0.00338 O 0.78866 0.47458 -2.67683 O -1.04985 -1.57407 -1.83981 O 1.15214 -1.62672 -0.01414 O -1.80925 1.37530 -1.07692 C -0.12490 0.04924 2.29686 C -0.76058 0.26570 3.65819 O 1.13286 -0.17612 2.23747 H -1.80684 -0.10691 3.66862 H -0.16035 -0.22012 4.45553 H -0.78949 1.36139 3.86304 H 1.68936 0.80732 0.93584 H 1.55583 2.17774 0.12567 H 0.67498 -0.27507 -3.30527 H 1.75309 0.67071 -2.65210 H 1.32335 -1.26667 0.92142 H 2.03373 -1.68809 -0.44638 H -2.03102 -1.62654 -1.89445 H -0.75649 -2.42901 -1.44643 H -2.33444 1.38202 -1.90851 H -2.45823 1.33477 -0.33727 Section 3.4 / Zn_W - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2237.75717142837 a.u. 19 Zn 0.05821 0.06641 -0.03048 O -1.90022 0.10833 0.70450 O 0.82771 0.39574 1.88387 O 2.00333 0.16664 -0.75868 O -0.56723 -0.34581 -1.97971 O 0.23000 -1.96792 0.45964 O -0.18122 2.07741 -0.51814 H -2.09218 -0.14876 1.63439 H -2.64704 -0.22966 0.16058 H 2.19867 -0.27601 -1.61548 H 2.74930 -0.04148 -0.15192 H 0.83419 -0.41192 2.44734 H 0.52427 1.13657 2.45550 H -1.10652 -1.13716 -2.20337 H -0.97796 0.41775 -2.44689 H -0.59334 -2.49493 0.57181 H 0.85652 -2.53892 -0.04036 H 0.63204 2.62998 -0.56107 H -0.84863 2.59368 -0.01152 Section 3.4 / Cd_W - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -626.14578368586 a.u. 19 Cd 0.00093 0.01302 0.00887 O 0.87198 -0.76938 1.99782 O 2.24681 -0.11836 -0.50323 O -0.87702 0.79581 -1.98045 O -2.25097 0.09483 0.50959 O -0.58617 -2.21916 -0.09698 O 0.59073 2.24089 0.08451 H 1.85365 -0.74367 1.90067 H 0.67377 -0.30239 2.84155 H -1.85870 0.76134 -1.88706 H -0.67210 0.33721 -2.82715 H 2.54769 -0.61669 -1.29716 H 2.57370 0.80452 -0.62449 H -2.54705 -0.84453 0.57197 H -2.56487 0.53090 1.33462 H -0.15657 -2.66056 0.67372 H -0.35250 -2.76356 -0.88339 H 0.15107 2.66763 -0.68902 H 0.35555 2.79210 0.86567 Section 3.4 / Cu_W - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2098.83020386360 a.u. 19 Cu 0.00384 0.00335 0.00076 O -0.37722 0.37981 2.23732 O 1.78103 0.95783 0.02212 O 0.36013 -0.37101 -2.23892 O -1.77674 -0.94444 -0.01304 O 1.06589 -1.71341 -0.12862 O -1.05364 1.72457 0.11766 H 0.33982 0.44989 2.90728 H -1.04045 -0.23856 2.62057 H -0.37685 -0.44887 -2.88593 H 1.01073 0.24274 -2.65012 H 2.50483 0.31052 0.20931 H 1.88743 1.67945 0.68705 H -1.86720 -1.72058 -0.61557 H -2.49857 -0.31794 -0.26604 H 0.68910 -2.53619 0.26537 H 1.04523 -1.81090 -1.12394 H -0.64893 2.54203 -0.25984 H -1.04816 1.81341 1.11435 Section 3.4 / Fe_W - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1722.10723229332 a.u. 19 Fe 0.00035 0.00682 -0.00290 O 0.00173 -0.18380 2.08806 O 1.93091 -0.83825 -0.23654 O -0.00192 0.19346 -2.09291 O -1.93794 0.83175 0.23007 O -0.93107 -1.90409 -0.05018 O 0.93842 1.91145 0.05568 H 0.81424 -0.13011 2.64064 H -0.70762 0.28159 2.58823 H -0.81434 0.13263 -2.64490 H 0.70908 -0.27359 -2.58928 H 2.24731 -1.57036 0.33966 H 2.67059 -0.18900 -0.27566 H -2.66192 0.16647 0.28794 H -2.27771 1.54721 -0.35388 H -0.96040 -2.31419 0.84582 H -0.60594 -2.60707 -0.65832 H 0.97503 2.32730 -0.83739 H 0.61088 2.61169 0.66574 Section 3.4 / Mn_W - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1609.42009102785 a.u. 19 Mn -0.03012 0.06024 -0.03060 O -1.55124 -0.09373 1.49757 O 1.55927 -0.06551 1.45233 O 1.61626 0.32675 -1.41272 O -1.62188 -0.10771 -1.47939 O 0.06901 -2.10603 -0.22934 O -0.15139 2.20319 0.09889 H -1.38834 -0.45947 2.39581 H -2.45518 -0.38243 1.23699 H 1.62200 0.02578 -2.34904 H 2.50633 0.12107 -1.04613 H 1.74414 -0.91293 1.91624 H 1.73401 0.64980 2.10489 H -1.66440 -0.95571 -1.97708 H -1.85361 0.60393 -2.11790 H -0.37051 -2.70908 0.41143 H 0.86133 -2.58469 -0.56178 H 0.61024 2.75534 -0.18879 H -0.53864 2.64591 0.88740 Section 3.4 / Cu_Ac_OH (coordination number=4) - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2098.04996825697 a.u. 17 Cu -0.00114 0.00026 -0.78174 O -0.73269 0.05277 1.01994 O 1.87828 -0.06771 -0.22374 O 0.56245 0.04838 -2.70655 O -1.90940 -0.14506 -1.39640 C -0.04468 -0.00621 2.11682 C -0.86410 0.02662 3.38722 O 1.21058 -0.09266 2.17073 H -1.53092 0.91524 3.38351 H -1.51335 -0.87501 3.43053 H -0.19818 0.05139 4.27201 H 1.74443 -0.08890 0.85717 H 2.34932 0.77328 -0.43857 H -0.01342 -0.48575 -3.30505 H 1.47250 -0.31727 -2.82298 H -2.23790 0.62755 -1.91716 H -2.47229 -0.17230 -0.58357 Section 3.4 / Cu_Imi_OH (coordination number=4) - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -2095.40329010739 a.u. 19 Cu 0.05745 -0.01858 -0.73379 N 0.09365 -0.01550 1.20919 O 0.00486 0.04975 -2.72687 O 0.53088 -1.95557 -0.89883 O -0.72800 1.82129 -0.77289 C 0.96184 -0.71069 2.03457 C -0.76959 0.65171 1.98897 N -0.47428 0.40378 3.28117 C 0.60901 -0.44787 3.34340 H 1.77387 -1.33385 1.64228 H -1.58635 1.29737 1.64581 H 1.03384 -0.78544 4.29524 H -0.98094 0.79069 4.08471 H -0.08217 -0.84863 -3.13003 H 0.78303 0.47037 -3.16748 H 0.24716 -2.53546 -0.15105 H 1.47723 -2.17367 -1.08176 H -1.01868 2.05882 -1.68844 H -0.12439 2.54715 -0.47912 Section 3.4 / Cu_N_OH (coordination number=4) - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1905.88143416211 a.u. 15 Cu -0.00304 -0.00024 -0.00220 N -0.01461 0.28414 1.97029 N 0.00185 -0.28272 -1.97512 O 0.03645 -2.01863 0.21719 O -0.02855 2.01964 -0.22014 H 0.90821 0.11902 2.41040 H -0.69880 -0.32059 2.45708 H -0.27733 1.26454 2.17277 H 0.26770 -1.26089 -2.18425 H 0.68243 0.32639 -2.46150 H -0.92260 -0.11807 -2.41183 H 0.43549 -2.34797 1.05843 H -0.85325 -2.44613 0.16282 H 0.86730 2.43756 -0.21345 H -0.47030 2.35480 -1.03744 Section 3.4 / Cu_W_OH (coordination number=4) - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -1945.57678958700 a.u. 13 Cu -0.00221 -0.00254 0.00124 O 1.19490 1.57299 0.05173 O -1.31095 -1.47255 0.09943 O 1.58812 -1.16315 -0.15008 O -1.54194 1.22455 -0.17038 H 2.11037 1.32746 -0.23498 H 1.29367 1.99548 0.94116 H -0.94841 -2.37393 0.27980 H -1.88023 -1.56212 -0.70506 H 1.96390 -1.51137 0.69560 H 1.51934 -1.93439 -0.76464 H -1.26405 2.16183 -0.32243 H -2.15164 1.24052 0.60861 Section 3.4 / CH3COO- - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -228.50427571758 a.u. 7 O -0.00854 0.01089 1.89085 C 1.14022 -0.00035 2.40900 C 1.13269 0.01869 4.00172 O 2.27699 -0.02237 1.86776 H 0.54954 -0.85342 4.38906 H 2.16228 -0.00493 4.43318 H 0.60174 0.93278 4.36696 Section 3.4 / H2O - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -76.42536792503 a.u. 3 O 1.84334 0.00000 0.00000 H 2.45097 0.17546 -0.74985 H 2.45097 -0.17546 0.74985 Section 3.4 / Im - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -226.17634939292 a.u. 9 N 0.00445 -0.00434 1.94879 C 1.07663 -0.00624 2.81228 C -1.06734 0.04784 2.72139 N -0.73243 0.08001 4.05285 C 0.64739 0.04570 4.13092 H 2.11180 -0.04505 2.44302 H -2.11303 0.06512 2.37995 H 1.17778 0.06144 5.09106 H -1.37755 0.12195 4.84473 Section 3.4 / NH3 - gas-phase E[DFT+D(B3-LYP)/def2-TZVP] = -56.54861481001 a.u. 4 N -0.00961 -0.00033 2.02264 H 0.90098 0.00053 2.51033 H -0.51807 -0.82217 2.38773 H -0.51803 0.82284 2.38477 Section 3.4 / CH3COO- - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -228.61724241627 a.u. 7 O 0.01133 0.14019 1.87816 C 1.13867 0.00650 2.43907 C 1.12931 0.02775 3.99792 O 2.25627 -0.16104 1.87096 H 0.64257 -0.90150 4.37950 H 2.15738 0.08704 4.42031 H 0.51937 0.88236 4.37260 Section 3.4 / H2O - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -76.43770191931 a.u. 3 O 1.83910 -0.00000 0.00000 H 2.45309 0.17463 -0.74631 H 2.45309 -0.17463 0.74631 Section 3.4 / Im - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -226.19225916799 a.u. 9 N 0.00560 -0.00453 1.94427 C 1.08149 -0.00638 2.81079 C -1.06990 0.04799 2.72498 N -0.73042 0.07973 4.04847 C 0.64588 0.04568 4.12873 H 2.11889 -0.04512 2.44559 H -2.11769 0.06553 2.39076 H 1.17252 0.06163 5.09109 H -1.37869 0.12191 4.84032 Section 3.4 / NH3 - cosmo E[DFT+D(B3-LYP)/def2-TZVP] = -56.55742332544 a.u. 4 N -0.00817 -0.00035 2.00680 H 0.89297 0.00053 2.51511 H -0.51478 -0.81560 2.39325 H -0.51475 0.81630 2.39032