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

niobium(v) pentabromide   4789 Niobium(V) pentabromide

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    #  Species Formula
  4779 Dimethyl niobium bromideC2H6BrNb
  4780 Dimethyl niobium bromide (Geo)C2H6BrNb
  4781 Niobium(III) tribromideBr3Nb
  4782 Niobium(V) oxide tribromide (Geo)OBr3Nb
  4783 Niobium(V) oxide tribromideOBr3Nb
  4784 NbS3Br3 (CANBEY) (Geo)C8H16S3Br3Nb
  4785 NbS3Br3 (CANBEY)C8H16S3Br3Nb
  4786 niobium(V) tetrabromide, cation (Geo)Br4Nb
  4787 niobium(V) tetrabromide, cationBr4Nb
  4788 Niobium pentabromide (Geo)Br5Nb
  4789 Niobium(V) pentabromide Br5Nb
  4790 Nb(V)Br6 (Geo)Br6Nb
  4791 Niobium(V) hexabromide, anionBr6Nb
  4792 Nb(IV)Br6 2T2gBr6Nb
  4793 Nb6Cl12, dicationCl12Nb6
  4794 Nb6Br12, dicationBr12Nb6
  4795 Molybdenum, dicationMo
  4796 Molybdenum, cationMo
  4797 Molybdenum, atomMo
  4798 Bicyclopentadienyl molybdenum dihydrideC10H12Mo
  4799 Bicyclopentadienyl molybdenum dihydride (Geo)C10H12Mo


ΔHf: -106.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 7.2 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.
  
 PULAY PM7
Niobium(V) pentabromide
 HR=NIST H=-106.02 I=7.194 IR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.46995623 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.46985280 +1  120.0357385 +1    0.0000000 +0     1     2     0
 Br     2.50823323 +1   89.9781392 +1  -90.0550475 +1     1     2     3
 Br     2.46979057 +1  119.9858324 +1  -90.0519144 +1     1     2     4
 Br     2.50812616 +1   89.9954916 +1  -90.0523735 +1     1     2     5