PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(zn(ch3s)3)(-)
3752 [Zn(CH3S)3](-)
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ΔHf: -87.3 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.
CHARGE=-1 PM7
[Zn(CH3S)3](-)
H=-87.3 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.24218085 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.25620633 +1 125.2032026 +1 0.0000000 +0 1 2 0
S 2.23678776 +1 117.6822368 +1 -179.4995637 +1 1 2 3
C 1.83601632 +1 108.3570683 +1 -9.2560671 +1 3 1 2
C 1.83677282 +1 107.6460843 +1 -14.4414722 +1 2 1 3
C 1.83820313 +1 105.7551998 +1 176.8488595 +1 4 1 2
H 1.09124647 +1 110.9605705 +1 -56.4223133 +1 5 3 1
H 1.09101813 +1 110.7736511 +1 121.9924326 +1 5 3 8
H 1.09196984 +1 108.1123559 +1 118.9278509 +1 5 3 9
H 1.09102531 +1 111.0793091 +1 -55.9985197 +1 6 2 1
H 1.09095675 +1 110.8507493 +1 122.0909517 +1 6 2 11
H 1.09191531 +1 108.0573401 +1 118.8552547 +1 6 2 12
H 1.09202692 +1 110.9682727 +1 59.2936686 +1 7 4 1
H 1.09210692 +1 110.8160226 +1 -121.1022462 +1 7 4 14
H 1.09067369 +1 108.3816808 +1 -119.3760927 +1 7 4 15