XYZ coordinates (AU) of [CuCl4]2- Cu 0.0000000000000 0.000000000000 0.0000000000000 Cl -3.0065358670850 -3.006535867085 0.0000000000000 Cl 3.0065358670850 3.006535867085 0.0000000000000 Cl -3.0065358670850 3.006535867085 0.0000000000000 Cl 3.0065358670850 -3.006535867085 0.0000000000000 XYZ coordinates (AU) of [Cu(H2O)4]2+ Cu 0.0000000000000 0.0000000000000 0.0000000000000 O 0.0000000000000 3.6666299464596 0.0000000000000 H 1.4666221209110 4.7748050350325 0.0000000000000 O 3.6666299464596 0.0000000000000 0.0000000000000 H 4.7748050350325 1.4666221209110 0.0000000000000 O 0.0000000000000 -3.6666299464596 0.0000000000000 H -1.4666221209110 4.7748050350325 0.0000000000000 H 1.4666221209110 -4.7748050350325 0.0000000000000 H -1.4666221209110 -4.7748050350325 0.0000000000000 O -3.6666299464596 0.0000000000000 0.0000000000000 H -4.7748050350325 1.4666221209110 0.0000000000000 H 4.7748050350325 -1.4666221209110 0.0000000000000 H -4.7748050350325 -1.4666221209110 0.0000000000000 XYZ coordinates (AU) of [Cu(NH3)4]2+ Cu 0.000000000000 0.000000000000 0.000000000000 N -2.695137496500 -2.695137496500 0.0000000000000 N 2.695137496500 2.695137496500 0.0000000000000 N -2.695137496500 2.695137496500 0.0000000000000 N 2.695137496500 -2.695137496500 0.0000000000000 H -3.251701244000 -3.251701244000 -1.7594000000000 H 3.251701244000 3.251701244000 -1.7594000000000 H -3.251701244000 3.251701244000 1.7594000000000 H 3.251701244000 -3.251701244000 1.7594000000000 H -4.329331978500 -2.174070509400 0.8793000000000 H 4.329331978500 2.174070509400 0.8793000000000 H -4.329331978500 2.174070509400 -0.8793000000000 H 4.329331978500 -2.174070509400 -0.8793000000000 H -2.174070509400 -4.329331978500 0.8793000000000 H 2.174070509400 4.329331978500 0.8793000000000 H -2.174070509400 4.329331978500 -0.8793000000000 H 2.174070509400 -4.329331978500 -0.8793000000000 Total energies of CIPSI calculations in the 6-31G basis CuCl4 : 32000000 determinants E_v E_CIPSI stochastic error on the PT2 correction b2g -3477.118458 -3477.124960 4.9E-005 b1g -3477.076523 -3477.082972 4.9E-005 eg -3477.066808 -3477.072874 4.9E-005 CuH2O : 32000000 determinants E_v E_CIPSI stochastic error on the PT2 correction b2g -1942.876920 -1942.914845 4.9E-005 b1g -1942.826649 -1942.864340 4.9E-005 eg -1942.827258 -1942.863468 4.9E-005 CuNH3 : 33554432 determinants E_v E_CIPSI stochastic error on the PT2 correction b2 -1863.588670 -1863.654662 6.5E-005 b1 -1863.524900 -1863.586721 6.2E-005 e -1863.511573 -1863.574897 6.3E-005 CCSD(T)-F12 energy contributions aug-cc-pwCVTZ-DK basis sets CuCl4 fc-CCSD(T)_(F12*) b2g b1g eg a1g ROHF -3497.0909150 -3497.0569077 -3497.0448691 -3497.0428852 CABS -0.0344075 -0.0344634 -0.0345478 -0.0346191 CCSD -1.3244215 -1.3037001 -1.3058169 -1.3006121 F12 -0.1184032 -0.1192024 -0.1190155 -0.1196249 (T) -0.0649869 -0.0588283 -0.0595601 -0.0566544 (T) 0.0062801 0.0030291 0.0035793 0.0019415 D1 diagnostic 0.2692 0.1408 0.1742 0.0845 cv-CCSD(T)_(F12*) b2g b1g eg a1g ROHF -3497.0909150 -3497.0569077 -3497.0448691 -3497.0428852 CABS -0.0344075 -0.0344634 -0.0345478 -0.0346191 CCSD -2.8510292 -2.8301296 -2.8326565 -2.8265303 F12 -0.3967924 -0.3976394 -0.3974423 -0.3981864 (T) -0.0856332 -0.0784205 -0.0791677 -0.0760080 (T) 0.0085919 0.0045903 0.0051524 0.0033170 fc-BCCD(T)_(F12*) b2g b1g eg a1g Ref. -3497.0571993 -3497.0400351 -3497.0261776 -3497.0319991 CABS -0.0347679 -0.0348587 -0.0349601 -0.0350575 CCSD -1.3537816 -1.3177718 -1.3213107 -1.3096028 F12 -0.1188638 -0.1193011 -0.1192222 -0.1196062 (T) -0.0651572 -0.0596452 -0.0603386 -0.0573172 cv-BCCD(T)_(F12*) b2g b1g eg a1g Ref. -3497.0526503 -3497.0367328 -3497.0239218 -3497.0288855 CABS -0.0348115 -0.0349154 -0.0350166 -0.0351181 CCSD -2.8837111 -2.8464452 -2.8493682 -2.8376185 F12 -0.3971938 -0.3974438 -0.3973902 -0.3977850 (T) -0.0859472 -0.0795112 -0.0802252 -0.0769755 CuH2O_4 fc-CCSD(T)_(F12*) b2g b1g e a1g ROHF -1957.1507934 -1957.1063540 -1957.1030167 -1957.1012735 CABS -0.0402776 -0.0402952 -0.0402269 -0.0402099 CCSD -1.5020855 -1.4905465 -1.4945771 -1.4928773 F12 -0.0960339 -0.0962629 -0.0960683 -0.0963279 (T) -0.0546161 -0.0518412 -0.0532015 -0.0520978 (T) 0.0032030 0.0021784 0.0027310 0.0022208 D1 diagnostic 0.0916 0.0443 0.1084 0.0487 cv-CCSD(T)_(F12*) b2g b1g e a1g ROHF -1957.1507934 -1957.1063540 -1957.1030167 -1957.1012735 CABS -0.0402776 -0.0402952 -0.0402269 -0.0402099 CCSD -2.1369823 -2.1249404 -2.1287716 -2.1267785 F12 -0.1724801 -0.1727277 -0.1725263 -0.1728736 (T) -0.0655107 -0.0622283 -0.0637697 -0.0624940 (T) 0.0045417 0.0032224 0.0038817 0.0032396 fc-BCCD(T)_(F12*) b2g b1g e a1g Ref. -1957.132458 -1957.0949040 -1957.08759454 -1957.0887945 CABS -0.040290 -0.0403250 -0.04025270 -0.0402353 CCSD -1.517094 -1.4995364 -1.50704534 -1.5028148 F12 -0.096421 -0.0965464 -0.09642825 -0.0966048 (T) -0.055468 -0.0526252 -0.05405669 -0.0529250 cv-BCCD(T)_(F12*) b2g b1g e a1g Ref. -1957.131087 -1957.0942151 -1957.08660477 -1957.0879690 CABS -0.040324 -0.0403629 -0.04028778 -0.0402707 CCSD -2.152504 -2.1338918 -2.14145274 -2.1368151 F12 -0.172910 -0.1730110 -0.17290971 -0.1731356 (T) -0.066521 -0.0631759 -0.06480046 -0.0635069 CuNH3_4 fc-CCSD(T)_(F12*) b2 b1 e a1 ROHF -1877.7669482 -1877.7131893 -1877.6983887 -1877.7005086 CABS -0.0312423 -0.0312781 -0.0312877 -0.0312980 CCSD -1.4401378 -1.4169978 -1.4192340 -1.4189630 F12 -0.0757456 -0.0760468 -0.0760292 -0.0762150 (T) -0.0594661 -0.0531127 -0.0531348 -0.0532298 (T) 0.0048943 0.0021755 0.0021645 0.0022522 D1 diagnostic 0.1987 0.0514 0.0514 0.0676 cv-CCSD(T)_(F12*) b2 b1 e a1 ROHF -1877.7669482 -1877.7131893 -1877.6983887 -1877.7005086 CABS -0.0312423 -0.0312781 -0.0312877 -0.0312980 CCSD -2.0659975 -2.0424886 -2.0452021 -2.0438860 F12 -0.1511509 -0.1513880 -0.1513813 -0.1516805 (T) -0.0715315 -0.0640939 -0.0641183 -0.0642357 (T) 0.0069533 0.0035036 0.0034873 0.0035740 fc-BCCD(T)_(F12*) b2 b1 e a1 Ref. -1877.73846464 -1877.7023160 -1877.6890798 -1877.687948 CABS -0.03125025 -0.0313379 -0.0313413 -0.031343 CCSD -1.46442209 -1.4255775 -1.4262555 -1.429105 F12 -0.07614622 -0.0761568 -0.0761640 -0.076314 (T) -0.06017548 -0.0538618 -0.0538754 -0.054046 cv-BCCD(T)_(F12*) b2 b1 e a1 Ref. -1877.7357999 -1877.7011331 -1877.6887915 -1877.6864859 CABS -0.0312621 -0.0313578 -0.0313619 -0.0313622 CCSD -2.0918016 -2.0513686 -2.0516305 -2.0545951 F12 -0.1516696 -0.1515112 -0.1515339 -0.1517758 (T) -0.0723359 -0.0649887 -0.0650045 -0.0652307