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

niobium(v) tetrabromide, cation   4787 niobium(V) tetrabromide, cation

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    #  Species Formula
  4777 Nb(V)Cl5N (NUYDAM) (Geo)C2NCl8Nb
  4778 Nb(V)Cl5N (NUYDAM)C2NCl8Nb
  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, cation Br4Nb
  4788 Niobium pentabromide (Geo)Br5Nb
  4789 Niobium(V) pentabromideBr5Nb
  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


ΔHf: 90.7 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.
I.P.: 12.5 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.
  
 CHARGE=1 PULAY PM7
niobium(V) tetrabromide, cation
 I=12.518 IR=PW91D H=90.7 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Nb     2.42137644 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.42141592 +1  109.4887055 +1    0.0000000 +0     2     1     0
 Br     2.42132480 +1  109.4407012 +1 -119.9845184 +1     2     1     3
 Br     2.42140528 +1  109.4832370 +1 -119.9832733 +1     2     1     4