Accuracy

Ni(II)(H2O)4   3527 Ni(II)(H2O)4

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  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)2H6O4Ni
  3525 trans-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3526 Ni(II)(OH).(H2O)3H7O4Ni
  3527 Ni(II)(H2O)4 H8O4Ni
  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
  3535 Ni(II)(DMG) (NIMGLO10) (Geo)C8H14N4O4Ni
  3536 Ni(II)(DMG) (NIMGLO10)C8H14N4O4Ni
  3537 Ni(II)(H2O)6H12O6Ni


ΔHf: 221.9 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.
I.P.: 16.0 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.
  
 CHARGE=2 UHF SHIFT=200 TRIPLET PM7
Ni(II)(H2O)4
 H=221.9 HR=PW91D I=16.0 IR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.81076679 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.84005066 +1   89.9603588 +1    0.0000000 +0     1     2     0
  O     1.81081536 +1   90.0379771 +1 -179.9831472 +1     1     3     2
  O     1.84021855 +1   90.0497183 +1 -179.9860828 +1     1     2     3
  H     0.98034451 +1  126.5804778 +1   89.9985433 +1     3     1     2
  H     0.98037199 +1  126.6120294 +1  179.9803534 +1     3     1     6
  H     0.98034561 +1  126.6219781 +1   89.9987015 +1     5     1     2
  H     0.98032820 +1  126.5817153 +1 -179.9669825 +1     5     1     8
  H     0.97857801 +1  126.3091603 +1   -0.0402176 +1     2     1     3
  H     0.97859578 +1  126.2366652 +1  179.9600915 +1     2     1    10
  H     0.97853847 +1  126.2674569 +1 -179.9586209 +1     4     1     3
  H     0.97857975 +1  126.2883040 +1 -179.9690398 +1     4     1    12