Accuracy

trans-Ni(II)(OH)2.(H2O)2   3524 trans-Ni(II)(OH)2.(H2O)2

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    #  Species Formula
  3514 Pentacyanonickelate(II) ion (Geo)C5N5Ni
  3515 Pentacyanonickelate(II) ionC5N5Ni
  3516 Ni(II)(NH3)6H18N6Ni
  3517 Ni(II)(NH3)6 (Geo)H18N6Ni
  3518 Ni(II)(en)3 (Geo)C6H24N6Ni
  3519 Ni(II)N6(2+) (AEAMNI10) (Geo)C8H26N6Ni
  3520 Nickel phthalocyanine (Geo)C32H16N8Ni
  3521 Nickel monoxideONi
  3522 cis-Ni(II)(OH)2.(H2O)2H6O4Ni
  3523 cis-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3524 trans-Ni(II)(OH)2.(H2O)2 H6O4Ni
  3525 trans-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3526 Ni(II)(OH).(H2O)3H7O4Ni
  3527 Ni(II)(H2O)4H8O4Ni
  3528 Ni(II)(H2O)4 (Geo)H8O4Ni
  3529 Ni(CO)4C4O4Ni
  3530 Ni(CO)4 (Geo)C4O4Ni
  3531 Ni(CO)3NOC3NO4Ni
  3532 Ni(CO)3NO (Geo)C3NO4Ni
  3533 Ni(II)C4N (VAXSUI) (Geo)C13H17NO4Ni
  3534 Ni(II)C4N (VAXSUI)C13H17NO4Ni


ΔHf: -177.6 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.
  
 UHF SHIFT=80 TRIPLET PM7
trans-Ni(II)(OH)2.(H2O)2
 H=-177.6 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.71612055 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.71607861 +1  179.9226900 +1  180.0000000 +0     1     2     0
  O     1.93424987 +1   81.8797404 +1  -87.3748617 +1     1     2     3
  O     1.93425150 +1   98.1220955 +1 -179.7058541 +1     1     2     4
  H     0.96037326 +1  107.6403207 +1  179.2477845 +1     2     1     4
  H     1.01434323 +1   94.1483211 +1   49.9021078 +1     4     1     2
  H     1.01533054 +1   93.8393178 +1  -98.5742419 +1     4     1     7
  H     0.96030384 +1  107.6701714 +1   -0.0544434 +1     3     1     4
  H     1.01480413 +1   94.0531312 +1  131.0529343 +1     5     1     2
  H     1.01486755 +1   93.9302287 +1   98.5409533 +1     5     1    10