PM7 Accuracy

phosphorus oxyfluoride   2026 Phosphorus oxyfluoride

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    #  Species Formula
  2016 FPOOFP
  2017 Phosphorus difluorideF2P
  2018 OPF2OF2P
  2019 MethylphosphonodifluorideCH3OF2P
  2020 Phosphorus trifluoride (Geo)F3P
  2021 Phosphorus trifluorideF3P
  2022 PH3-BF3 (Geo)H3BF3P
  2023 PF3-BH3 (Geo)H3BF3P
  2024 Phosphorus trifluoride-BoraneH3BF3P
  2025 Trimethylphosphine-Boron trifluorideH9BC3F3P
  2026 Phosphorus oxyfluoride OF3P
  2027 Phosphous oxyfluoride (Geo)OF3P
  2028 Phosphorus tetrafluorideF4P
  2029 Phosphorus tetrafluoride, anionF4P
  2030 Phosphorus pentafluoride (Geo)F5P
  2031 Phosphorus pentafluorideF5P
  2032 Phosphorus hexafluoride, anionF6P
  2033 Phosphorus dimer (Geo)P2
  2034 Phosphorus, dimerP2
  2035 P2H4H4P2
  2036 Pyrophosphoric acid (Geo)H4O7P2


DHf: -289.5 kcal/mol,     REF: D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Dipole: 1.8 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 12.8 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SYMMETRY PM7
Phosphorus oxyfluoride
 H=-289.5 HR=WEPS1982 D=1.76 I=12.77 IR=LLNBS82 DR=NLM1967 S=68.21 CP=16.44
  F     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  P     1.52623526  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.52623526  0   99.3601394  1    0.0000000  0     2     1     0
  F     1.52623526  0   99.3601394  0  101.2208530  1     2     1     3
  O     1.43086584  1  118.4745120  1 -129.4925057  1     2     1     3
 
   2  1    3    4
   3  2    4