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

nb(ii)(h2o)6r   4726 Nb(II)(H2O)6 (Geo)

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    #  Species Formula
  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
  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
  4728 Niobium hexacarbonyl, anionC6O6Nb
  4729 Niobium hexacarbonyl, anionC6O6Nb
  4730 Niobium hexacarbonyl, anionC6O6Nb
  4731 Nb(V)O7(-) (CSOXNB) (Geo)C4H4O11Nb
  4732 Dimethyl niobium fluorideC2H6FNb
  4733 Dimethyl niobium fluoride (Geo)C2H6FNb
  4734 Niobium(III) oxide fluorideOFNb
  4735 Niobium(III) oxide fluoride (Geo)OFNb
  4736 Niobium(III) trifluorideF3Nb


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=2 UHF QUARTET PM7
Nb(II)(H2O)6
 <Nb-O> GR=PW91D
 Nb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.32349500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.25353187 +1  113.0153304 +1    0.0000000 +0     1     2     0
  O     2.25225601 +1  112.8481617 +1  131.1386301 +1     1     2     3
  O     2.23729404 +1   65.4517612 +1   48.5443242 +1     1     2     4
  O     2.23779511 +1   65.9790895 +1  131.5722666 +1     1     2     5
  O     2.23150677 +1  114.4949596 +1 -179.3590271 +1     1     6     2
  H     0.99023930 +1  122.1056993 +1  -60.2146886 +1     2     1     3
  H     0.99115470 +1  123.3937412 +1  135.6095688 +1     2     1     8
  H     0.99864477 +1  124.2502447 +1  -28.1956040 +1     7     1     4
  H     0.99734170 +1  122.6771139 +1  136.8351962 +1     7     1    10
  H     0.99663039 +1  124.2985060 +1   76.6032543 +1     4     1     2
  H     0.99566655 +1  122.6539089 +1 -136.9676742 +1     4     1    12
  H     0.99757828 +1  124.3096264 +1  102.5813205 +1     6     1     2
  H     0.99617267 +1  123.1050927 +1  137.8461123 +1     6     1    14
  H     0.99523694 +1  122.7560213 +1   70.8694158 +1     3     1     2
  H     0.99586762 +1  124.6019232 +1  137.8445947 +1     3     1    16
  H     0.99620003 +1  123.1798628 +1  109.3368627 +1     5     1     2
  H     0.99927464 +1  123.4815054 +1 -136.3815626 +1     5     1    18