PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(II)(N2s2h)2
3578 Ni(II)(N2S2H)2
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ΔHf: 95.3 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
UHF TRIPLET PULAY PM7
Ni(II)(N2S2H)2
H=95.3 HR=PW91D
Ni 0.00008644 +1 -0.00177039 +1 0.02793909 +1
S 2.12625498 +1 -0.02239803 +1 0.05997245 +1
N 2.55866486 +1 1.55007739 +1 0.00955546 +1
S 1.46730733 +1 2.87168037 +1 -0.08605702 +1
N -0.02875175 +1 2.11780982 +1 -0.00889867 +1
H -0.83762197 +1 2.72404606 +1 -0.09512463 +1
S -2.11889269 +1 0.00152635 +1 -0.06771881 +1
N -2.54715415 +1 -1.56617928 +1 0.01556811 +1
S -1.46039262 +1 -2.87356901 +1 0.13525206 +1
N 0.02608022 +1 -2.11937862 +1 0.25278177 +1
H 0.83565454 +1 -2.71896723 +1 0.30677275 +1