PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
me2sor
2128 Dimethyl sulfoxide (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.
PM7
Dimethyl sulfoxide
<S-C> <> <C-S-C> <S=O> GR=PW91D
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.85645300 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.82439286 +1 95.6671690 +1 0.0000000 +0 1 2 0
O 1.52568400 +1 105.5229875 +1 108.1383743 +1 1 2 3
H 1.09304201 +1 109.1500636 +1 -179.3600077 +1 2 1 3
H 1.09586123 +1 109.6340908 +1 179.3085140 +1 3 1 2
H 1.09148740 +1 112.0342363 +1 118.2910545 +1 2 1 5
H 1.08787232 +1 110.8571542 +1 122.0621967 +1 2 1 7
H 1.09056512 +1 111.3284937 +1 119.6055683 +1 3 1 6
H 1.09430559 +1 112.5779392 +1 122.1337647 +1 3 1 9