Accuracy

Nb(Cp)(CO)4 (CPNBCO01)   4722 Nb(Cp)(CO)4 (CPNBCO01)

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    #  Species Formula
  4712 Nb(II)(NH3)6H18N6Nb
  4713 Nb(II)(NH3)6 (Geo)H18N6Nb
  4714 Niobium hexanitrile, anion (Geo)C6N6Nb
  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


ΔHf: -121.0 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.
  
 PULAY PM7
Nb(Cp)(CO)4 (CPNBCO01)
 H=-121.0 HR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.02022154 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.05681919 +1   72.4515653 +1    0.0000000 +0     1     2     0
  O     1.16485175 +1  132.9994041 +1 -143.4430582 +1     2     3     1
  C     2.30224151 +1  115.9894520 +1 -130.2070599 +1     1     2     3
  C     1.44017185 +1   82.5539185 +1 -156.2835051 +1     5     1     2
  C     1.41337620 +1  108.2224273 +1  -71.4585213 +1     6     5     1
  C     2.05059442 +1   71.6844278 +1  -99.4021625 +1     1     2     5
  C     2.03798389 +1  111.6587174 +1  -63.7953655 +1     1     2     8
  C     1.45580736 +1   75.5611284 +1 -109.7825645 +1     5     1     6
  C     1.42093297 +1  107.4043210 +1   76.2757469 +1    10     5     1
  O     1.16243870 +1  137.1361816 +1 -138.6267463 +1     8     2     1
  O     1.16349592 +1  177.0794225 +1  179.6378797 +1     9     2     1
  H     1.08446928 +1  123.6657194 +1 -122.5340266 +1     5     1    10
  H     1.07725273 +1  125.2054331 +1 -172.5430709 +1     6     5     7
  H     1.07418255 +1  125.7892698 +1 -176.8718082 +1     7     6     5
  H     1.08082376 +1  125.2158157 +1  167.3502946 +1    10     5    11
  H     1.07562504 +1  125.5409284 +1  175.1257937 +1    11    10     5
  O     1.16178942 +1  139.6027581 +1  138.2758007 +1     3     2     1