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

nickel(iv) oxide difluoride   3548 Nickel(IV) oxide difluoride

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    #  Species Formula
  3538 Ni(II)(H2O)6H12O6Ni
  3539 Ni(II)(H2O)6 (Geo)H12O6Ni
  3540 Ni(II)O6(2+) (JERNID) (Geo)H12O6Ni
  3541 Ni(II)O6(2+) (JERNID)H12O6Ni
  3542 Ni(II)O6 (AQACNI) (Geo)C10H18O6Ni
  3543 Nickel EDTAC10H12N2O8Ni
  3544 Nickel(I) fluorideFNi
  3545 Nickel(I) fluoride (Geo)FNi
  3546 Methyl nickel(II) fluorideCH3FNi
  3547 Methyl nickel(II) fluoride (Geo)CH3FNi
  3548 Nickel(IV) oxide difluoride OF2Ni
  3549 Nickel(IV) oxide difluoride (Geo)OF2Ni
  3550 cis-Ni(II)F2.(H2O)2H4O2F2Ni
  3551 cis-Ni(II)F2.(H2O)2 (Geo)H4O2F2Ni
  3552 trans-Ni(II)F2.(H2O)2H4O2F2Ni
  3553 trans-Ni(II)F2.(H2O)2 (Geo)H4O2F2Ni
  3554 Ni 2O and 2F (Geo)C3H8O2F2Ni
  3555 Nickel(II) tetrafluoride D4hF4Ni
  3556 Ni(II)OFN4(+) (ENFBNI) (Geo)H18BC4N4OF4Ni
  3557 Nickel(IV) hexafluoride (Geo)F6Ni
  3558 Nickel(II) hexafluoride Guessed (Geo)F6Ni


ΔHf: -50.8 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: 1.7 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.: 8.1 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.
  
 PM7
Nickel(IV) oxide difluoride
 I=8.12 IR=PW91D D=1.67 DR=PW91D H=-50.8 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.44822741 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.58664067 +1  129.1312490 +1    0.0000000 +0     1     2     0
  F     1.58659817 +1  129.2473367 +1  179.9467180 +1     1     2     3