Accuracy

niobium(v) hexachloride   4774 Niobium(V) hexachloride, anion

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    #  Species Formula
  4764 Nb(IV)Cl4N2 (CYANBA) (Geo)C4H6N2Cl4Nb
  4765 Nb(IV)Cl4N2 (CYANBA)C4H6N2Cl4Nb
  4766 Nb(V)Cl4O2 (WIGKIG) (Geo)C12H17O2Cl4Nb
  4767 Nb(V)Cl4O2 (WIGKIG)C12H17O2Cl4Nb
  4768 Nb(IV)Cl4P2 (CUHVIK) (Geo)C12H30P2Cl4Nb
  4769 Niobium pentachloride (Geo)Cl5Nb
  4770 Niobium(V) pentachlorideCl5Nb
  4771 Nb(V)Cl5N (CFNTNB) (Geo)HCNCl5Nb
  4772 Nb(V)Cl5N (CFNTNB)HCNCl5Nb
  4773 Nb(V)Cl6(-) (SIWLAL) (Geo)Cl6Nb
  4774 Niobium(V) hexachloride, anion Cl6Nb
  4775 Nb(V)Cl5N (NUYDAM) (Geo)C2NCl8Nb
  4776 Nb(V)Cl5N (NUYDAM)C2NCl8Nb
  4777 Dimethyl niobium bromideC2H6BrNb
  4778 Dimethyl niobium bromide (Geo)C2H6BrNb
  4779 Niobium(III) tribromideBr3Nb
  4780 Niobium(V) oxide tribromide (Geo)OBr3Nb
  4781 Niobium(V) oxide tribromideOBr3Nb
  4782 NbS3Br3 (CANBEY) (Geo)C8H16S3Br3Nb
  4783 NbS3Br3 (CANBEY)C8H16S3Br3Nb
  4784 niobium(V) tetrabromide, cation (Geo)Br4Nb


ΔHf: -282.3 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.: 3.5 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) hexachloride, anion
 I=3.540 IR=PW91D H=-282.3 HR=PW91D
 
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Nb     2.34061085 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.34061085 +1   90.0000000 +1    0.0000000 +0     2     1     0
 Cl     2.34061085 +1   90.0000000 +1  180.0000000 +1     2     3     1
 Cl     2.34061085 +1   90.0000000 +1  180.0000000 +1     2     4     3
 Cl     2.34061085 +1   90.0000000 +1   90.0000000 +1     2     3     4
 Cl     2.34061085 +1   90.0000000 +1  -90.0000000 +1     2     3     4
 
   2  1    3    4    5    6    7