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

Nb(V)F6(-) (JIYBUO)   4740 Nb(V)F6(-) (JIYBUO)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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 fluorideOFNb
  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
  4745 Nb(Cp)2CS (CPNBCS) (Geo)C11H11OSNb
  4746 Nb(Cp)2CS (CPNBCS)C11H11OSNb
  4747 Nb(IV)(Cp)2S2 (HUNSEO) (Geo)C13H16S2Nb
  4748 Nb(IV)(Cp)2S2 (HUNSEO)C13H16S2Nb
  4749 Nb(V)S4(3-) (JUMNAG) (Geo)S4Nb
  4750 Nb(V)S4(3-) (JUMNAG)S4Nb


ΔHf: -552.5 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.
  
 CHARGE=-1 PM7
Nb(V)F6(-) (JIYBUO)
 H=-552.5 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.85006091 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.85068827 +1   76.3147303 +1    0.0000000 +0     1     2     0
  F     1.85071967 +1   86.1541554 +1  135.4791462 +1     1     2     3
  F     1.85047643 +1   86.3123010 +1   85.9174387 +1     1     2     4
  F     1.85021470 +1  132.4527419 +1   67.5407829 +1     1     2     5
  F     1.85052769 +1   85.8832130 +1 -153.1491868 +1     1     6     2