PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(cd(ch3s)3)(-)r
5377 [Cd(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
[Cd(CH3S)3](-)
<Cd-S> GR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.53977000 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.45475836 +1 122.5534158 +1 0.0000000 +0 1 2 0
S 2.44567972 +1 117.2360459 +1 179.4181159 +1 1 2 3
C 1.84392219 +1 105.5347216 +1 6.5705513 +1 3 1 2
C 1.84150443 +1 105.1486713 +1 11.5004815 +1 2 1 3
C 1.84485696 +1 104.5667448 +1 3.9201666 +1 4 1 2
H 1.09149794 +1 111.0369483 +1 -66.0068570 +1 5 3 1
H 1.09184737 +1 111.3781192 +1 122.1819595 +1 5 3 8
H 1.09182004 +1 107.5495056 +1 118.9404529 +1 5 3 9
H 1.09199128 +1 107.6392501 +1 176.2385748 +1 6 2 1
H 1.09124668 +1 110.8510806 +1 118.8587162 +1 6 2 11
H 1.09108514 +1 111.2085779 +1 122.0841995 +1 6 2 12
H 1.09261271 +1 111.2513176 +1 59.1695334 +1 7 4 1
H 1.09276155 +1 111.0926420 +1 -121.3645355 +1 7 4 14
H 1.09066700 +1 107.8019498 +1 -119.2623493 +1 7 4 15