PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl hydrogen phosphate
1998 Dimethyl hydrogen phosphate
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ΔHf: -247.0 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
Dimethyl hydrogen phosphate
H=-247.0 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.45602106 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.63773593 +1 99.9162322 +1 0.0000000 +0 1 2 0
C 2.64629032 +1 98.7638257 +1 121.7877195 +1 1 2 3
O 1.44375018 +1 31.7286801 +1 136.0670836 +1 3 1 2
O 1.60092126 +1 116.7615647 +1 138.5056122 +1 1 2 4
O 1.44241739 +1 31.6022458 +1 138.4529253 +1 4 1 2
H 1.09923380 +1 100.0253978 +1 116.8823141 +1 3 1 5
H 1.10419436 +1 130.3213152 +1 -126.9730733 +1 3 1 8
H 1.09888431 +1 95.1510089 +1 -121.1887625 +1 3 1 9
H 1.10448087 +1 130.1295934 +1 -13.2240481 +1 4 1 7
H 1.09897963 +1 100.9527739 +1 127.9044738 +1 4 1 11
H 1.09881212 +1 94.4177233 +1 111.7930851 +1 4 1 12
H 1.02687862 +1 108.1362114 +1 -54.1859028 +1 6 1 2