Accuracy

cis-Ni(II)F2.(H2O)2   3549 cis-Ni(II)F2.(H2O)2

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    #  Species Formula
  3539 Ni(II)O6(2+) (JERNID) (Geo)H12O6Ni
  3540 Ni(II)O6(2+) (JERNID)H12O6Ni
  3541 Ni(II)O6 (AQACNI) (Geo)C10H18O6Ni
  3542 Nickel EDTAC10H12N2O8Ni
  3543 Nickel(I) fluorideFNi
  3544 Nickel(I) fluoride (Geo)FNi
  3545 Methyl nickel(II) fluorideCH3FNi
  3546 Methyl nickel(II) fluoride (Geo)CH3FNi
  3547 Nickel(IV) oxide difluorideOF2Ni
  3548 Nickel(IV) oxide difluoride (Geo)OF2Ni
  3549 cis-Ni(II)F2.(H2O)2 H4O2F2Ni
  3550 cis-Ni(II)F2.(H2O)2 (Geo)H4O2F2Ni
  3551 trans-Ni(II)F2.(H2O)2H4O2F2Ni
  3552 trans-Ni(II)F2.(H2O)2 (Geo)H4O2F2Ni
  3553 Ni 2O and 2F (Geo)C3H8O2F2Ni
  3554 Nickel(II) tetrafluoride D4hF4Ni
  3555 Ni(II)OFN4(+) (ENFBNI) (Geo)H18BC4N4OF4Ni
  3556 Nickel(IV) hexafluoride (Geo)F6Ni
  3557 Nickel(II) hexafluoride Guessed (Geo)F6Ni
  3558 Ni(II)P2C2 (DILDAD) (Geo)C14H40Si2P2Ni
  3559 Ni(II)(PH3)4 (Geo)H12P4Ni


ΔHf: -214.2 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: 6.5 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.: 5.4 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.
  
 OPEN(2,2) SHIFT=200 LET PM7
cis-Ni(II)F2.(H2O)2
 H=-214.2 HR=PW91D D=6.48 DR=PW91D I=5.4 IR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.91546468 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.64245418 +1  179.6128041 +1  180.0000000 +0     1     2     0
  O     1.85873819 +1   89.3201673 +1   96.3073257 +1     1     2     3
  F     1.66233543 +1   79.5765871 +1  177.1252597 +1     1     2     4
  H     1.01116404 +1   99.4522731 +1   51.2713870 +1     2     1     5
  H     1.01130378 +1   99.6023754 +1 -101.7254931 +1     2     1     6
  H     1.02088248 +1   97.5273952 +1 -129.1596647 +1     4     1     2
  H     1.02140374 +1   97.4416921 +1  -99.9667976 +1     4     1     8