PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(c2h4)po4h
1994 (C2H4)PO4H
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ΔHf: -227.4 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.
PM7
(C2H4)PO4H
H=-227.4 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.58572975 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.62179206 +1 105.6207199 +1 0.0000000 +0 1 2 0
O 1.44517941 +1 110.6298441 +1 -127.8448925 +1 1 2 3
O 1.62177784 +1 105.6938564 +1 -127.8142955 +1 1 2 4
H 1.02134301 +1 110.8340421 +1 -52.4299436 +1 2 1 3
C 1.44146362 +1 111.8450423 +1 109.4125159 +1 3 1 2
C 1.44125386 +1 111.8902674 +1 -109.2856791 +1 5 1 2
H 1.10778027 +1 105.4018445 +1 121.6355465 +1 7 3 1
H 1.10626702 +1 105.8192733 +1 115.7062096 +1 7 3 9
H 1.10626197 +1 105.9073352 +1 122.5096665 +1 8 5 1
H 1.10777152 +1 105.4135724 +1 115.7179013 +1 8 5 11