PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

niobium(iii) oxide fluoride   4734 Niobium(III) oxide fluoride

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    #  Species Formula
  4724 Nb(Cp)(CO)4 (CPNBCO01)C9H5O4Nb
  4725 Nb(II)(H2O)6H12O6Nb
  4726 Nb(II)(H2O)6 (Geo)H12O6Nb
  4727 Niobium hexacarbonyl, anion (Geo)C6O6Nb
  4728 Niobium hexacarbonyl, anionC6O6Nb
  4729 Niobium hexacarbonyl, anionC6O6Nb
  4730 Niobium hexacarbonyl, anionC6O6Nb
  4731 Nb(V)O7(-) (CSOXNB) (Geo)C4H4O11Nb
  4732 Dimethyl niobium fluorideC2H6FNb
  4733 Dimethyl niobium fluoride (Geo)C2H6FNb
  4734 Niobium(III) oxide fluoride OFNb
  4735 Niobium(III) oxide fluoride (Geo)OFNb
  4736 Niobium(III) trifluorideF3Nb
  4737 Niobium(V) oxide trifluoride (Geo)OF3Nb
  4738 Niobium(V) oxide trifluorideOF3Nb
  4739 Nb(V)F6(-) (JIYBUO) (Geo)F6Nb
  4740 Nb(V)F6(-) (JIYBUO)F6Nb
  4741 Niobium(V) hexafluoride, anion (Geo)F6Nb
  4742 Niobium(V) hexafluoride, anionF6Nb
  4743 Niobium(II) sulfide (Geo)SNb
  4744 Niobium(II) sulfideSNb


ΔHf: -47.7 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.
Dipole: 3.4 Debye,     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.
I.P.: 4.5 eV,     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
Niobium(III) oxide fluoride
 I=4.498 IR=PW91D D=3.445 DR=PW91D H=-47.7 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.71925240 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.78858751 +1   95.7988837 +1    0.0000000 +0     1     2     0