PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(plusplus).2(h2s)r
2781 Ca(++)(H2S)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.
CHARGE=2 PM7
Ca(++)(H2S)2
<Ca-S> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.85423800 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.45509189 +1 177.0829967 +1 0.0000000 +0 1 2 0
H 1.35089967 +1 110.6222388 +1 94.9093862 +1 2 1 3
H 1.35034216 +1 110.7053308 +1 107.8832361 +1 2 1 4
H 1.35714504 +1 113.2515494 +1 159.0897979 +1 3 1 4
H 1.35649435 +1 113.3126348 +1 111.3361767 +1 3 1 6