PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
me2so3r
2171 Dimethyl sulfite (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 sulfite
<S-O> <><O-S-O> <C-O> <C-O-S> GR=PW91D
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 1.70257900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.66005821 +1 100.7546060 +1 0.0000000 +0 2 1 0
C 1.45444900 +1 117.4158450 +1 86.4810503 +1 1 2 3
C 1.40504600 +1 123.4344677 +1 -82.8295123 +1 3 2 1
O 1.46405037 +1 104.9080342 +1 -109.9319326 +1 2 1 3
H 1.09669109 +1 102.8332928 +1 161.0036990 +1 4 1 2
H 1.09481961 +1 111.5817708 +1 -118.3788736 +1 4 1 7
H 1.09214426 +1 108.4742395 +1 -124.0645115 +1 4 1 8
H 1.09995901 +1 103.7711455 +1 -157.9164055 +1 5 3 2
H 1.09632562 +1 109.2058479 +1 -117.6584607 +1 5 3 10
H 1.09807862 +1 112.0412549 +1 -123.6596188 +1 5 3 11