Accuracy

methyl gold(iii) difluoride   7828 Methyl gold(III) difluoride

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    #  Species Formula
  7818 Dimethyl gold(III) hydroxide (Geo)C2H7OAu
  7819 Dimethyl gold(III) hydroxideC2H7OAu
  7820 Gold(I)(H2O)2 (Geo)H4O2Au
  7821 Gold(I)(H2O)4H8O4Au
  7822 Gold(I)(H2O)4 (Geo)H8O4Au
  7823 Gold tetracarbonyl, cation (Geo)C4O4Au
  7824 Gold tetracarbonyl, cationC4O4Au
  7825 Gold(I) fluoride (Geo)FAu
  7826 Gold(I) fluorideFAu
  7827 Methyl gold(III) difluoride (Geo)CH3F2Au
  7828 Methyl gold(III) difluoride CH3F2Au
  7829 Gold(III) trifluoride (Geo)F3Au
  7830 Gold(III) trifluorideF3Au
  7831 Gold(III) tetrafluoride, anion (Geo)F4Au
  7832 Gold(III) tetrafluoride, anionF4Au
  7833 Gold(III) difluoride thiol (Geo)HF2SAu
  7834 Gold(III) difluoride thiolHF2SAu
  7835 Au(Me2S)2C4H12S2Au
  7836 Au(Me2S)2 (Geo)C4H12S2Au
  7837 Au(I)S2(+) (AFAWUZ) (Geo)C2H8N4S2Au
  7838 Au(I)S2(+) (AFAWUZ)C2H8N4S2Au


ΔHf: -10.0 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: 2.5 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.
  
 UHF PM7
Methyl gold(III) difluoride
 D=2.462 DR=PW91D H=-10.0 HR=PW91D
 Au     0.00210748 +1   0.05149988 +1   0.00028955 +1
  F     1.61504477 +1   0.04697214 +1   0.00049388 +1
  F    -1.60538118 +1   0.13117566 +1   0.00057068 +1
  C    -0.09543624 +1  -2.10893927 +1  -0.01836822 +1
  H     0.94009617 +1  -2.43866016 +1  -0.01122990 +1
  H    -0.63089149 +1  -2.32444753 +1  -0.93928467 +1
  H    -0.64873511 +1  -2.34053068 +1   0.88757320 +1