PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
me2so4r
2183 Dimethyl sulfate (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 sulfate
<S=O> <><O=S=O> <S-O><><> <><><> <C-O> <C-O-S> GR=PW91D
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.46179700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.43133342 +1 123.8361660 +1 0.0000000 +0 1 2 0
O 1.65576200 +1 106.7402530 +1 126.8069926 +1 1 2 3
O 1.64913768 +1 107.9159111 +1 -127.0253381 +1 1 2 3
C 1.46375600 +1 115.3549500 +1 -25.8591084 +1 5 1 2
C 1.41206875 +1 118.8495530 +1 -160.1056033 +1 4 1 2
H 1.09871672 +1 110.8379497 +1 61.3794219 +1 7 4 1
H 1.09680892 +1 110.8993358 +1 -62.7002424 +1 7 4 1
H 1.10051100 +1 102.8798968 +1 179.3536395 +1 7 4 1
H 1.09554577 +1 110.0908367 +1 58.7628368 +1 6 5 1
H 1.09286628 +1 109.6139978 +1 -65.2318257 +1 6 5 1
H 1.09600708 +1 102.0606741 +1 176.8639064 +1 6 5 1