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

mo(vi)f6r   4847 Mo(VI)F6 d0 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4837 Molybdenum(II) difluorideF2Mo
  4838 Molybdenum(VI) difluoride dioxideO2F2Mo
  4839 Molybdenum(VI) dioxide difluorideO2F2Mo
  4840 Molybdenum dioxide difluoride (Geo)O2F2Mo
  4841 Molybdenum(III) trifluorideF3Mo
  4842 Molybdenum(IV) tetrafluorideF4Mo
  4843 Molybdenum(III) tetrafluoride 2EF4Mo
  4844 Molybdenum(VI) oxide tetrafluorideOF4Mo
  4845 Molybdenum oxide tetrafluoride (Geo)OF4Mo
  4846 Molybdenum(V) pentafluorideF5Mo
  4847 Mo(VI)F6 d0 (Geo) F6Mo
  4848 Molybdenum(VI) hexafluoride (Geo)F6Mo
  4849 Molybdenum(VI) hexafluorideF6Mo
  4850 Molybdenum(V) sulfide trifluorideF3SMo
  4851 Molybdenum(VI) sulfide tetrafluorideF4SMo
  4852 Bicyclopentadienyl dithioisopropyl molybdenumC16H24S2Mo
  4853 Bicyclopentadienyl dithiopropyl molybdenumC16H24S2Mo
  4854 Bicyclopentadienyl di(thio-n-butyl) molybdenumC18H28S2Mo
  4855 Bicyclopentadienyl di(thio-t-butyl) molybdenumC18H28S2Mo
  4856 Mo(VI)S2O2N2 (FINJOB) (Geo)C8H20N2O2S2Mo
  4857 Mo(VI)S2O2N2 (FINJOB)C8H20N2O2S2Mo


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.
  
 PULAY SHIFT=80 PM7
Mo(VI)F6 d0
 <Mo-F> GR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.88574500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.80136733 +1   89.9375840 +1    0.0000000 +0     1     2     0
  F     1.80136747 +1   89.9209937 +1  -90.0484393 +1     1     2     3
  F     1.80138340 +1   90.1010650 +1  179.9935247 +1     1     2     4
  F     1.80202621 +1   90.0026719 +1 -179.9495245 +1     1     5     2
  F     1.80137137 +1   89.8860251 +1  -90.0506283 +1     1     2     4