PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(cd(ch3s)3)(-)
5376 [Cd(CH3S)3](-)
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ΔHf: -71.2 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
[Cd(CH3S)3](-)
H=-71.2 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.48260923 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.46196701 +1 123.2001732 +1 0.0000000 +0 1 2 0
S 2.45275440 +1 117.4280611 +1 179.3593352 +1 1 2 3
C 1.84417601 +1 105.3173619 +1 7.0065566 +1 3 1 2
C 1.84349802 +1 105.6598319 +1 11.4872448 +1 2 1 3
C 1.84455080 +1 104.5468027 +1 3.4955684 +1 4 1 2
H 1.09132951 +1 110.9854938 +1 -67.3302702 +1 5 3 1
H 1.09151052 +1 111.4717563 +1 122.3315294 +1 5 3 8
H 1.09198970 +1 107.4087287 +1 118.9085029 +1 5 3 9
H 1.09195417 +1 107.4900682 +1 174.7130943 +1 6 2 1
H 1.09127661 +1 111.0015723 +1 118.9551407 +1 6 2 11
H 1.09144532 +1 111.2112888 +1 122.1340104 +1 6 2 12
H 1.09248258 +1 111.2485048 +1 59.3870598 +1 7 4 1
H 1.09252807 +1 111.1291883 +1 -121.4658600 +1 7 4 14
H 1.09081633 +1 107.6793296 +1 -119.2430970 +1 7 4 15