Accuracy

niobium(v) hexafluoride, anion   4740 Niobium(V) hexafluoride, anion

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    #  Species Formula
  4730 Dimethyl niobium fluorideC2H6FNb
  4731 Dimethyl niobium fluoride (Geo)C2H6FNb
  4732 Niobium(III) oxide fluorideOFNb
  4733 Niobium(III) oxide fluoride (Geo)OFNb
  4734 Niobium(III) trifluorideF3Nb
  4735 Niobium(V) oxide trifluoride (Geo)OF3Nb
  4736 Niobium(V) oxide trifluorideOF3Nb
  4737 Nb(V)F6(-) (JIYBUO) (Geo)F6Nb
  4738 Nb(V)F6(-) (JIYBUO)F6Nb
  4739 Niobium(V) hexafluoride, anion (Geo)F6Nb
  4740 Niobium(V) hexafluoride, anion F6Nb
  4741 Niobium(II) sulfide (Geo)SNb
  4742 Niobium(II) sulfideSNb
  4743 Nb(Cp)2CS (CPNBCS) (Geo)C11H11OSNb
  4744 Nb(Cp)2CS (CPNBCS)C11H11OSNb
  4745 Nb(IV)(Cp)2S2 (HUNSEO) (Geo)C13H16S2Nb
  4746 Nb(IV)(Cp)2S2 (HUNSEO)C13H16S2Nb
  4747 Nb(V)S4(3-) (JUMNAG) (Geo)S4Nb
  4748 Nb(V)S4(3-) (JUMNAG)S4Nb
  4749 Dimethyl niobium chlorideC2H6ClNb
  4750 Dimethyl niobium chloride (Geo)C2H6ClNb


ΔHf: -548.5 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.
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.
  
 SYMMETRY CHARGE=-1 PM7
Niobium(V) hexafluoride, anion
 I=4.464 IR=PW91D H=-548.5 HR=PW91D
 
  F     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Nb     1.83134343 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.83134343 +1   90.0000000 +1    0.0000000 +0     2     1     0
  F     1.83134343 +1   90.0000000 +1  180.0000000 +1     2     3     1
  F     1.83134343 +1   90.0000000 +1  180.0000000 +1     2     4     3
  F     1.83134343 +1   90.0000000 +1   90.0000000 +1     2     3     4
  F     1.83134343 +1   90.0000000 +1  -90.0000000 +1     2     3     4
 
   2  1    3    4    5    6    7