Accuracy

nb(co)6r   4725 Niobium hexacarbonyl, anion (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4715 Niobium hexanitrile, anionC6N6Nb
  4716 Niobium(I) oxide (Geo)ONb
  4717 Niobium(I) oxideONb
  4718 methyl niobium(V) oxide dihydroxide (Geo)CH5O3Nb
  4719 Niobium(V) tri-ethoxide oxide (Geo)C6H15O4Nb
  4720 Niobium(V) tri-ethoxide oxideC6H15O4Nb
  4721 Nb(Cp)(CO)4 (CPNBCO01) (Geo)C9H5O4Nb
  4722 Nb(Cp)(CO)4 (CPNBCO01)C9H5O4Nb
  4723 Nb(II)(H2O)6H12O6Nb
  4724 Nb(II)(H2O)6 (Geo)H12O6Nb
  4725 Niobium hexacarbonyl, anion (Geo) C6O6Nb
  4726 Niobium hexacarbonyl, anionC6O6Nb
  4727 Niobium hexacarbonyl, anionC6O6Nb
  4728 Niobium hexacarbonyl, anionC6O6Nb
  4729 Nb(V)O7(-) (CSOXNB) (Geo)C4H4O11Nb
  4730 Dimethyl niobium fluorideC2H6FNb
  4731 Dimethyl niobium fluoride (Geo)C2H6FNb
  4732 Niobium(III) oxide fluorideOFNb
  4733 Niobium(III) oxide fluoride (Geo)OFNb
  4734 Niobium(III) trifluorideF3Nb
  4735 Niobium(V) oxide trifluoride (Geo)OF3Nb


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
Niobium hexacarbonyl, anion
 <Nb-C> GR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.13800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.01874871 +1  102.1678362 +1    0.0000000 +0     1     2     0
  C     2.13766633 +1   87.5053614 +1  165.6360328 +1     1     2     3
  C     1.95323428 +1   75.6816202 +1 -155.3690154 +1     1     4     2
  C     2.02184126 +1  102.0626327 +1  -85.9153585 +1     1     2     4
  C     2.13123225 +1   86.7918096 +1 -165.1310542 +1     1     2     6
  O     1.17390862 +1  150.8292680 +1  -82.5513165 +1     2     3     1
  O     1.16815693 +1  127.9405312 +1  141.0233946 +1     4     2     1
  O     1.18042319 +1  156.4067589 +1  122.5790971 +1     5     1     7
  O     1.17815550 +1  169.1392218 +1 -166.6691382 +1     6     2     1
  O     1.16860507 +1  126.2180126 +1 -142.4660054 +1     7     2     1
  O     1.17851633 +1  169.2213296 +1  158.6061129 +1     3     2     1