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

nb(cp)2r   4713 Dicyclopentadienyl Niobium(II) (Geo)

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    #  Species Formula
  4703 Zirconium tetrabromideBr4Zr
  4704 Zirconium tetrabromide (Geo)Br4Zr
  4705 Zr(IV)Br4N2 (FIMZUW10) (Geo)C4H6N2Br4Zr
  4706 Zr(IV)Br4N2 (FIMZUW10)C4H6N2Br4Zr
  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, anionC6N6Nb
  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


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.
  
 PULAY UHF PM7
Dicyclopentadienyl Niobium(II)
 <Nb-C> GR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.42675500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46845900 +1   61.2129391 +1    0.0000000 +0     2     1     0
  C     1.50843891 +1  105.9567391 +1   66.4213435 +1     3     2     1
  C     1.46427011 +1  106.2775886 +1    0.7483730 +1     4     3     2
  C     1.41702236 +1   80.1112241 +1  117.8306840 +1     2     1     3
  H     1.07635199 +1  130.7673681 +1  130.1871652 +1     2     1     6
  H     1.08738427 +1  124.2717476 +1  156.0161510 +1     3     2     4
  H     1.08696049 +1  124.6729310 +1  156.2817931 +1     4     3     5
  H     1.07579396 +1  124.3182209 +1  172.1296389 +1     5     4     3
  H     1.08055614 +1  124.6904340 +1  128.9035932 +1     6     2     1
  C     2.58940247 +1  150.1181691 +1  118.6596922 +1     1     2     3
  C     1.41334844 +1   68.6498070 +1 -174.0343055 +1    12     1     2
  C     1.46515615 +1  108.7986277 +1   53.5563457 +1    13    12     1
  C     1.50999809 +1  106.2264795 +1    0.7946534 +1    14    13    12
  C     1.41697370 +1   67.3052246 +1  124.5913762 +1    12     1    13
  H     1.08061298 +1  134.1598604 +1  116.9718007 +1    12     1    16
  H     1.07576064 +1  126.4815263 +1  172.5588807 +1    13    12    14
  H     1.08697309 +1  124.2166263 +1  156.1285839 +1    14    13    15
  H     1.08722171 +1  124.7604432 +1  154.8477006 +1    15    14    13
  H     1.07622884 +1  126.3765741 +1  134.2892169 +1    16    12     1