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

niobium hexanitrile, anion   4717 Niobium hexanitrile, anion

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    #  Species Formula
  4707 Zirconium hexabromide, dianion (Geo)Br6Zr
  4708 Zr(IV)2F8N2 (FELKAI) (Geo)C4H6N2Cl8Zr2
  4709 Zr(IV)2F8N2 (FELKAI)C4H6N2Cl8Zr2
  4710 Niobium, cationNb
  4711 Niobium, atomNb
  4712 Dicyclopentadienyl Niobium(II)C10H10Nb
  4713 Dicyclopentadienyl Niobium(II) (Geo)C10H10Nb
  4714 Nb(II)(NH3)6H18N6Nb
  4715 Nb(II)(NH3)6 (Geo)H18N6Nb
  4716 Niobium hexanitrile, anion (Geo)C6N6Nb
  4717 Niobium hexanitrile, anion C6N6Nb
  4718 Niobium(I) oxide (Geo)ONb
  4719 Niobium(I) oxideONb
  4720 methyl niobium(V) oxide dihydroxide (Geo)CH5O3Nb
  4721 Niobium(V) tri-ethoxide oxide (Geo)C6H15O4Nb
  4722 Niobium(V) tri-ethoxide oxideC6H15O4Nb
  4723 Nb(Cp)(CO)4 (CPNBCO01) (Geo)C9H5O4Nb
  4724 Nb(Cp)(CO)4 (CPNBCO01)C9H5O4Nb
  4725 Nb(II)(H2O)6H12O6Nb
  4726 Nb(II)(H2O)6 (Geo)H12O6Nb
  4727 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