Accuracy

pyrophosphoric acid   2035 Pyrophosphoric acid

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    #  Species Formula
  2025 Phosphorus tetrafluoride, anionF4P
  2026 Phosphorus pentafluoride (Geo)F5P
  2027 Phosphorus pentafluorideF5P
  2028 Phosphorus hexafluoride, anionF6P
  2029 Phosphorus dimer (Geo)P2
  2030 Phosphorus, dimerP2
  2031 P2H4 (ref)H4P2
  2032 P2H4H4P2
  2033 Pyrophosphoric acid (Geo)H4O7P2
  2034 Pyrophosphoric acid (Geo)H4O7P2
  2035 Pyrophosphoric acid H4O7P2
  2036 P2F4 (Geo)F4P2
  2037 Methyl triphosphate anionCH6O10P3
  2038 Methyl triphosphate (Geo)CH7O10P3
  2039 Methyl triphosphateCH7O10P3
  2040 Phosphorus tetramer (Geo)P4
  2041 Phosphorus, tetramerP4
  2042 Phosphorus trioxide (Geo)O6P4
  2043 Phosphorus trioxideO6P4
  2044 Phosphorus pentoxide (Geo)O10P4
  2045 Phosphorus pentoxideO10P4


ΔHf: -440.6 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
Pyrophosphoric acid
 H=-440.6 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     1.58949978 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.58292826 +1  108.1393462 +1    0.0000000 +0     2     1     0
  O     1.60130386 +1  103.5137182 +1  108.8623235 +1     2     1     3
  O     1.44861321 +1  108.1374910 +1  127.6999935 +1     2     1     4
  P     1.58940158 +1  144.4487365 +1  -68.6833609 +1     1     2     3
  O     1.58301391 +1  108.1517076 +1  -68.5339456 +1     6     1     2
  O     1.60146306 +1  103.4470888 +1  108.8434830 +1     6     1     7
  O     1.44875932 +1  108.1888776 +1  127.6765947 +1     6     1     8
  H     1.02978668 +1  109.0744676 +1   53.2618182 +1     3     2     1
  H     1.01516718 +1  109.9982416 +1  134.4650471 +1     4     2     1
  H     1.02966755 +1  109.0862935 +1   53.3075884 +1     7     6     1
  H     1.01515116 +1  109.9844073 +1  135.4911122 +1     8     6     1