EP(-) plus CH3O(-) TS
45 EP(-) plus CH3O(-) TS
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Geometry predicted using PM7
ΔHf: 87.2 kcal/mol, REF: Lopez, X., Dejaegere, A., Leclerc, F., York, D. M., Karplus, M., "Nucleophilic Attack on Phosphate Diesters: A Density Functional Study of In-Line Reactivity in Dianionic, Monoanionic, and Neutral Systems" J. Phys. Chem. B, 2006, 110, 11
CHARGE=-2
EP(-) plus CH3O(-) TS
h=87.17+"EP- (Ethylene phosphate anion)"+"CH3O(-)" hr=ldly2006
C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0
C 1.55450000 1 0.0000000 0 0.0000000 0 1 0 0
O 1.39875400 1 108.7017880 1 0.0000000 0 1 2 0
O 1.44237800 1 108.5639610 1 -0.3771330 1 2 1 3
P 1.65223900 1 115.3917660 1 1.1957510 1 4 2 1
O 1.49979500 1 114.6058700 1 103.6238650 1 5 4 2
O 1.49690000 1 115.1917290 1 149.9609870 1 5 4 6
H 1.10621000 1 111.9947660 1 -118.9764750 1 1 2 3
H 1.09986600 1 112.6297130 1 -117.7378480 1 2 1 4
O 2.14161300 1 162.2407360 1 -173.1055030 1 4 2 5
C 1.35185900 1 102.4623260 1 -64.6152910 1 10 4 2
H 1.11207100 1 109.3174870 1 162.1587570 1 11 10 4
H 1.10331600 1 112.8960450 1 119.2777280 1 11 10 12
H 1.10691900 1 112.0122450 1 121.9812980 1 11 10 13
H 1.10623100 1 111.9719850 1 -122.2249660 1 1 2 8
H 1.09981200 1 112.6252570 1 -124.0123950 1 2 1 9