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

cis-Ni(II)(OH)2.(H2O)2   3523 cis-Ni(II)(OH)2.(H2O)2

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    #  Species Formula
  3513 Ni(II)(CN)4C4N4Ni
  3514 Ni(II)(CN)4 (Geo)C4N4Ni
  3515 Pentacyanonickelate(II) ion (Geo)C5N5Ni
  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)2 H6O4Ni
  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


ΔHf: -180.9 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.
Dipole: 3.5 Debye,     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.
I.P.: 4.7 eV,     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.
  
 SHIFT=80 PM7
cis-Ni(II)(OH)2.(H2O)2
 H=-180.9 HR=PW91D D=3.5 DR=PW91D I=4.7 IR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.71459753 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.71868914 +1  161.5754713 +1  180.0000000 +0     1     2     0
  O     1.90415985 +1  103.1457191 +1  106.0737508 +1     1     2     3
  O     1.90700845 +1   82.9107777 +1  149.6982420 +1     1     2     4
  H     0.96252590 +1  108.7528662 +1  118.9393375 +1     2     1     5
  H     1.77328000 +1   75.4236487 +1 -114.9154805 +1     2     1     6
  H     0.99904527 +1   97.7307422 +1  -68.1411690 +1     4     1     2
  H     1.06020143 +1   86.7949348 +1 -100.8231200 +1     4     1     8
  H     0.96388883 +1  108.0574518 +1  -31.1434115 +1     3     1     5
  H     0.99931602 +1   97.5118662 +1   94.5334281 +1     5     1     2