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

trans-Ni(II)(OH)2.(H2O)2r   3526 trans-Ni(II)(OH)2.(H2O)2 (Geo)

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    #  Species Formula
  3516 Pentacyanonickelate(II) ionC5N5Ni
  3517 Ni(II)(NH3)6H18N6Ni
  3518 Ni(II)(NH3)6 (Geo)H18N6Ni
  3519 Ni(II)(en)3 (Geo)C6H24N6Ni
  3520 Ni(II)N6(2+) (AEAMNI10) (Geo)C8H26N6Ni
  3521 Nickel phthalocyanine (Geo)C32H16N8Ni
  3522 Nickel monoxideONi
  3523 cis-Ni(II)(OH)2.(H2O)2H6O4Ni
  3524 cis-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3525 trans-Ni(II)(OH)2.(H2O)2H6O4Ni
  3526 trans-Ni(II)(OH)2.(H2O)2 (Geo) H6O4Ni
  3527 Ni(II)(OH).(H2O)3H7O4Ni
  3528 Ni(II)(H2O)4H8O4Ni
  3529 Ni(II)(H2O)4 (Geo)H8O4Ni
  3530 Ni(CO)4C4O4Ni
  3531 Ni(CO)4 (Geo)C4O4Ni
  3532 Ni(CO)3NOC3NO4Ni
  3533 Ni(CO)3NO (Geo)C3NO4Ni
  3534 Ni(II)C4N (VAXSUI) (Geo)C13H17NO4Ni
  3535 Ni(II)C4N (VAXSUI)C13H17NO4Ni
  3536 Ni(II)(DMG) (NIMGLO10) (Geo)C8H14N4O4Ni


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.
  
 UHF SHIFT=80 TRIPLET PM7
trans-Ni(II)(OH)2.(H2O)2
 <Ni-O> <><> <Ni-O> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.87728900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.71638057 +1  180.2017535 +1  180.0000000 +0     1     2     0
  O     1.94152500 +1   77.1991094 +1  -88.0478748 +1     1     2     3
  O     1.92273032 +1   97.2644936 +1 -179.8955574 +1     1     2     4
  H     0.94968291 +1  103.6699260 +1  179.2371970 +1     2     1     4
  H     1.01838697 +1   93.0994974 +1   49.9144424 +1     4     1     2
  H     1.02035648 +1   92.7432821 +1  -97.5974228 +1     4     1     7
  H     0.95887183 +1  108.3900527 +1   -0.2575731 +1     3     1     4
  H     1.01706055 +1   94.0128066 +1  130.9916098 +1     5     1     2
  H     1.01699260 +1   94.0318758 +1   98.4022951 +1     5     1    10