PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(ii)(n2s2h)2r
3579 Ni(ii)(N2S2H)2 (Geo)
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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.
OPEN(2,2) SHIFT=80 PULAY PM7
Ni(ii)(N2S2H)2
<Ni-S> <S-N><> <N-S><><> <Ni-N> <><> <N-H> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.19809000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.67698300 +1 99.3106091 +1 0.0000000 +0 2 1 0
S 1.58917900 +1 123.3019292 +1 9.2281058 +1 3 2 1
N 1.65468100 +1 108.2540748 +1 1.8415989 +1 4 3 2
H 1.02815500 +1 114.2680710 +1 125.1265305 +1 5 4 3
S 2.25266637 +1 172.5776754 +1 93.1546796 +1 1 2 3
N 1.72111901 +1 99.6524800 +1 91.8475399 +1 7 1 2
S 1.60498667 +1 123.4788673 +1 0.1362002 +1 8 7 1
N 1.65854234 +1 107.1359895 +1 -3.4347198 +1 9 8 7
H 1.01994854 +1 114.8651212 +1 -177.8011600 +1 10 9 8