Accuracy

nich3fr   3546 Methyl nickel(II) fluoride (Geo)

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    #  Species Formula
  3536 Ni(II)(DMG) (NIMGLO10)C8H14N4O4Ni
  3537 Ni(II)(H2O)6H12O6Ni
  3538 Ni(II)(H2O)6 (Geo)H12O6Ni
  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)2H4O2F2Ni
  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


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
Methyl nickel(II) fluoride
 <Ni-F> <Ni-C> <F-Ni-C> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.72697400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.86390700 +1  103.6620670 +1    0.0000000 +0     1     2     0
  H     1.10058580 +1  101.5834476 +1   -4.5487226 +1     3     1     2
  H     1.09086126 +1  110.3137087 +1  117.6793097 +1     3     1     4
  H     1.09092168 +1  111.1862066 +1  124.2588464 +1     3     1     5