PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(zn(ch3s)4)(=)r
3755 [Zn(CH3S)4](=) (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
[Zn(CH3S)4](=)
<Zn-S> GR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.48784500 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.40040205 +1 106.9933381 +1 0.0000000 +0 1 2 0
S 2.37471455 +1 109.0449655 +1 119.4136771 +1 1 2 3
S 2.34551659 +1 108.4051435 +1 121.3927671 +1 1 2 4
C 1.84047519 +1 104.6543333 +1 88.2279850 +1 3 1 2
C 1.83993498 +1 104.1055002 +1 -27.7790892 +1 2 1 3
C 1.84054119 +1 104.1120898 +1 -30.6659220 +1 4 1 2
C 1.84136088 +1 103.2150934 +1 59.8743570 +1 5 1 2
H 1.09037584 +1 109.9754763 +1 -61.8223257 +1 6 3 1
H 1.09272760 +1 109.5961242 +1 119.8004431 +1 6 3 10
H 1.08704377 +1 109.0805616 +1 119.9777569 +1 6 3 11
H 1.09018268 +1 109.9495303 +1 -55.8836540 +1 7 2 1
H 1.09262177 +1 109.3512896 +1 119.3689630 +1 7 2 13
H 1.08678867 +1 109.2355704 +1 120.1345481 +1 7 2 14
H 1.09050248 +1 110.1172519 +1 -58.2241159 +1 8 4 1
H 1.09358887 +1 109.5114728 +1 119.4761848 +1 8 4 16
H 1.08671791 +1 109.1572058 +1 120.0486741 +1 8 4 17
H 1.09157457 +1 109.8819373 +1 62.1153030 +1 9 5 1
H 1.09310102 +1 109.7010736 +1 -119.5872509 +1 9 5 19
H 1.08661033 +1 109.1729928 +1 -120.1118875 +1 9 5 20