PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(zn(ch3s)3)(-)r
3753 [Zn(CH3S)3](-) (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=-1 PM7
[Zn(CH3S)3](-)
<Zn-S> GR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.31100600 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.24961573 +1 125.2275952 +1 0.0000000 +0 1 2 0
S 2.23372029 +1 116.7636762 +1 179.9461721 +1 1 2 3
C 1.83519287 +1 108.3718245 +1 -7.9162490 +1 3 1 2
C 1.83522357 +1 107.3610949 +1 -5.3246253 +1 2 1 3
C 1.83765702 +1 105.6009426 +1 179.2014231 +1 4 1 2
H 1.09147958 +1 111.0101221 +1 -57.4295893 +1 5 3 1
H 1.09154606 +1 110.8148668 +1 121.8326284 +1 5 3 8
H 1.09217413 +1 108.1038055 +1 119.0077658 +1 5 3 9
H 1.09106687 +1 110.9320740 +1 -59.2790570 +1 6 2 1
H 1.09096292 +1 110.9187812 +1 121.9383443 +1 6 2 11
H 1.09205540 +1 108.0751189 +1 119.0110762 +1 6 2 12
H 1.09224834 +1 110.9348102 +1 61.1868801 +1 7 4 1
H 1.09238029 +1 110.9547038 +1 -121.1517938 +1 7 4 14
H 1.09091168 +1 108.3536837 +1 -119.4336545 +1 7 4 15