Accuracy

niobium hexanitrile, anion   4715 Niobium hexanitrile, anion

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    #  Species Formula
  4705 Zirconium hexabromide, dianion (Geo)Br6Zr
  4706 Zr(IV)2F8N2 (FELKAI) (Geo)C4H6N2Cl8Zr2
  4707 Zr(IV)2F8N2 (FELKAI)C4H6N2Cl8Zr2
  4708 Niobium, cationNb
  4709 Niobium, atomNb
  4710 Dicyclopentadienyl Niobium(II)C10H10Nb
  4711 Dicyclopentadienyl Niobium(II) (Geo)C10H10Nb
  4712 Nb(II)(NH3)6H18N6Nb
  4713 Nb(II)(NH3)6 (Geo)H18N6Nb
  4714 Niobium hexanitrile, anion (Geo)C6N6Nb
  4715 Niobium hexanitrile, anion C6N6Nb
  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


ΔHf: 227.8 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.: 5.2 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 hexanitrile, anion
 I=5.219 IR=PW91D H=227.8 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.08271350 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.08212977 +1  109.2194867 +1    0.0000000 +0     1     2     0
  C     2.12505309 +1  124.3376700 +1  163.0673993 +1     1     2     3
  C     2.12495562 +1   68.9931617 +1  117.3757727 +1     1     4     2
  C     2.12494167 +1   68.7629511 +1  -42.8195211 +1     1     2     4
  C     2.08256206 +1  109.3909647 +1  119.8505240 +1     1     2     6
  N     1.15977014 +1  139.9148286 +1 -170.0993389 +1     2     3     1
  N     1.16200236 +1  153.1590753 +1 -171.6554453 +1     4     2     1
  N     1.16187478 +1  178.7590961 +1  176.3713159 +1     5     1     7
  N     1.16180066 +1  121.7200102 +1 -179.6060719 +1     6     2     1
  N     1.15976315 +1  139.6955146 +1 -170.9110446 +1     7     2     1
  N     1.15979180 +1  140.1310990 +1  170.4502871 +1     3     2     1