PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
me2hpo4r
1999 Dimethyl hydrogen phosphate (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 hydrogen phosphate
<P=O> <P-O> <O-P=O> <><><> <><><> <C-O> <C-O-P> GR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.49409300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.62232800 +1 116.4120200 +1 0.0000000 +0 1 2 0
O 1.59913178 +1 116.9427731 +1 -120.7797537 +1 1 2 3
O 1.60391297 +1 119.0555822 +1 120.2238762 +1 1 2 3
C 1.45743400 +1 117.7597450 +1 -52.0914758 +1 3 1 2
C 1.44299992 +1 120.2356617 +1 -50.1098614 +1 5 1 2
H 1.09796805 +1 112.5138242 +1 -71.0413422 +1 6 3 1
H 1.10334760 +1 98.7796311 +1 173.1008363 +1 6 3 1
H 1.09833199 +1 114.6667385 +1 56.6489715 +1 6 3 1
H 1.10493345 +1 99.0175598 +1 170.3113320 +1 7 5 1
H 1.09874432 +1 112.1750138 +1 -73.8025228 +1 7 5 1
H 1.09902602 +1 115.1265747 +1 53.6043416 +1 7 5 1
H 1.02825873 +1 107.8564595 +1 -54.7428881 +1 4 1 2