Accuracy

test   4728 Niobium hexacarbonyl, anion

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    #  Species Formula
  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, anion C6O6Nb
  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
  4736 Niobium(V) oxide trifluorideOF3Nb
  4737 Nb(V)F6(-) (JIYBUO) (Geo)F6Nb
  4738 Nb(V)F6(-) (JIYBUO)F6Nb


ΔHf: -260.6 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.: 1.3 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 PM7
Niobium hexacarbonyl, anion
 I=1.264 IR=PW91D H=-260.6 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.09765907 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.89983832 +1   76.5146583 +1    0.0000000 +0     1     2     0
  C     1.98908688 +1   85.5403400 +1  102.2579288 +1     1     2     3
  C     2.36091883 +1  111.8105807 +1  -79.7780770 +1     1     4     2
  C     2.03458337 +1  158.9847200 +1  -42.8731456 +1     1     2     4
  C     2.18160571 +1  110.6094759 +1 -129.8956189 +1     1     2     6
  O     1.17057388 +1  124.3557882 +1  151.4611535 +1     2     3     1
  O     1.18084809 +1  124.4522146 +1  146.4350535 +1     4     2     1
  O     1.16369067 +1  119.5828377 +1  -52.0718230 +1     5     1     7
  O     1.17725598 +1  142.8701204 +1  157.6659542 +1     6     2     1
  O     1.16444495 +1  175.9990792 +1  117.4947703 +1     7     2     1
  O     1.19074144 +1  129.4737375 +1 -154.6376738 +1     3     2     1