Accuracy

ethylphosphonic acid   1983 Ethylphosphonic acid

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    #  Species Formula
  1973 Li(I)N3P (GEDDOI) (Geo)H33LiC21N3P
  1974 Phosphorus oxideOP
  1975 Phosphorus oxide (Geo)OP
  1976 HPOHOP
  1977 Trimethylphosphine oxideC3H9OP
  1978 Triphenyl phosphine oxide (Geo)C18H15OP
  1979 Triphenyl phosphine oxideC18H15OP
  1980 Phosphorus dioxideO2P
  1981 HPO3HO3P
  1982 Methylphosphonic acidCH5O3P
  1983 Ethylphosphonic acid C2H7O3P
  1984 Trimethyl phosphiteC3H9O3P
  1985 Triethyl phosphiteC6H15O3P
  1986 Di-isopropyl ethylphosphonateC8H19O3P
  1987 Tri-isopropyl phosphiteC9H21O3P
  1988 Methyl phosphate anionCH4O4P
  1989 Methyl phosphateCH5O4P
  1990 Ethylene phosphate anion (Geo)C2H4O4P
  1991 Ethylene phosphate anionC2H4O4P
  1992 (C2H4)PO4HC2H5O4P
  1993 Ethylene phosphateC2H5O4P


ΔHf: -210.1 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
Ethylphosphonic acid
 H=-210.1 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     1.60739362 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.61016400 +1  103.3408022 +1    0.0000000 +0     2     1     0
  O     1.46505425 +1  113.2204648 +1  123.1661064 +1     2     1     3
  C     1.82633267 +1  100.8881237 +1 -101.4100582 +1     2     1     3
  H     1.01552257 +1  110.0888541 +1  -93.2474902 +1     1     2     3
  H     1.01528520 +1  109.9444015 +1   88.9705356 +1     3     2     1
  C     1.54503188 +1  116.4399346 +1  -77.4776265 +1     5     2     1
  H     1.13300644 +1  108.0266962 +1   45.5504793 +1     5     2     1
  H     1.13344984 +1  107.3103011 +1  159.9581973 +1     5     2     1
  H     1.10077798 +1  113.6033849 +1  -58.8770978 +1     8     5     2
  H     1.10058284 +1  113.2299255 +1   63.3095336 +1     8     5     2
  H     1.09838130 +1  109.0743079 +1 -177.8828767 +1     8     5     2