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

Ni(II)Cl.(H2O)3r   3591 Ni(II)Cl.(H2O)3 (Geo)

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    #  Species Formula
  3581 Ni(III)S4(-) (TROPNJ)C8N4S4Ni
  3582 Ni(II)S4(2-) (TOXNIA) (Geo)C4O4S4Ni
  3583 Ni(II)S4(2-) (TOXNIA)C4O4S4Ni
  3584 Ni(II)S4Br2 (ZOTVUZ) (Geo)C10H20N2S6Ni
  3585 Ni(II)S4Br2 (ZOTVUZ)C10H20N2S6Ni
  3586 Nickel(I) chlorideClNi
  3587 Nickel(I) chloride (Geo)ClNi
  3588 Methyl nickel(II) chlorideCH3ClNi
  3589 Methyl nickel(II) chloride (Geo)CH3ClNi
  3590 Ni(II)Cl.(H2O)3H6O3ClNi
  3591 Ni(II)Cl.(H2O)3 (Geo) H6O3ClNi
  3592 Nickel(IV) oxide dichlorideOCl2Ni
  3593 Nickel(IV) oxide dichloride (Geo)OCl2Ni
  3594 cis-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3595 cis-Ni(II)Cl2.(H2O)2 (Geo)H4O2Cl2Ni
  3596 trans-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3597 trans-Ni(II)Cl2.(H2O)2 (Geo)H4O2Cl2Ni
  3598 Ni 2O and 2Cl (Geo)C3H8O2Cl2Ni
  3599 cis (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3600 cis (Me2S)2NiCl2C4H12S2Cl2Ni
  3601 trans (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni


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=1 UHF TRIPLET RELSCF=100 PM7
Ni(II)Cl.(H2O)3
 <Ni-O> <><> <Ni-O><><> <Ni-Cl> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.92737300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.86786554 +1  169.3539505 +1  180.0000000 +0     1     2     0
  O     1.99036800 +1   84.2582299 +1   -2.1137153 +1     1     2     3
 Cl     2.13146400 +1   93.8678008 +1  179.5214848 +1     1     2     4
  H     1.00126591 +1  108.7514653 +1  -95.5546095 +1     2     1     4
  H     1.01444792 +1  104.6013329 +1 -106.7368038 +1     2     1     6
  H     1.00338797 +1  104.5125112 +1 -143.9473373 +1     4     1     2
  H     1.00369791 +1  104.5801472 +1  106.3861636 +1     4     1     8
  H     1.00699558 +1  108.6682032 +1   97.9208483 +1     3     1     4
  H     1.01988493 +1  104.5072862 +1  106.1727743 +1     3     1    10