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

dimethyl niobium bromide   4779 Dimethyl niobium bromide

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    #  Species Formula
  4769 Nb(V)Cl4O2 (WIGKIG)C12H17O2Cl4Nb
  4770 Nb(IV)Cl4P2 (CUHVIK) (Geo)C12H30P2Cl4Nb
  4771 Niobium pentachloride (Geo)Cl5Nb
  4772 Niobium(V) pentachlorideCl5Nb
  4773 Nb(V)Cl5N (CFNTNB) (Geo)HCNCl5Nb
  4774 Nb(V)Cl5N (CFNTNB)HCNCl5Nb
  4775 Nb(V)Cl6(-) (SIWLAL) (Geo)Cl6Nb
  4776 Niobium(V) hexachloride, anionCl6Nb
  4777 Nb(V)Cl5N (NUYDAM) (Geo)C2NCl8Nb
  4778 Nb(V)Cl5N (NUYDAM)C2NCl8Nb
  4779 Dimethyl niobium bromide C2H6BrNb
  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) pentabromideBr5Nb


ΔHf: 52.4 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.
  
 SHIFT=80 PM7
Dimethyl niobium bromide
 H=52.4 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.06823514 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.06598297 +1  105.4261277 +1    0.0000000 +0     1     2     0
 Br     2.52603440 +1  111.8792282 +1  121.4832651 +1     1     2     3
  H     1.12657366 +1  111.3422884 +1 -127.9512203 +1     2     1     3
  H     1.12052365 +1  113.3502245 +1  117.8631770 +1     2     1     5
  H     1.12173734 +1  113.3445926 +1  122.0675114 +1     2     1     6
  H     1.12658525 +1  111.5013347 +1  128.0227300 +1     3     1     2
  H     1.12266827 +1  113.4491133 +1  120.0965233 +1     3     1     8
  H     1.12102780 +1  113.5134439 +1  121.5288997 +1     3     1     9