PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ethylene phosphate anion
1993 Ethylene phosphate anion
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ΔHf: -274.2 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
Ethylene phosphate anion
H=-274.2 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.47841135 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.58320886 +1 116.9929452 +1 0.0000000 +0 1 2 0
C 1.55357325 +1 72.5145969 +1 99.3600441 +1 3 1 2
O 1.42076967 +1 36.4589420 +1 -179.7344372 +1 3 1 4
O 1.47827250 +1 123.5342700 +1 -160.3016977 +1 1 2 3
O 1.42126665 +1 108.9174966 +1 -0.3790087 +1 4 3 1
H 1.10484474 +1 122.0224054 +1 73.7036523 +1 3 1 5
H 1.10495697 +1 121.7389566 +1 -147.8209575 +1 3 1 8
H 1.10492662 +1 112.7087913 +1 117.9494878 +1 4 3 7
H 1.10508195 +1 112.6656183 +1 124.3529013 +1 4 3 10