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

hafnium(iv) oxide difluoride   7229 Hafnium(IV) oxide difluoride

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    #  Species Formula
  7219 Trimethyl hafnium hydroxideC3H10OHf
  7220 Hafnium(IV) tetra(isopropoxide)C12H28O4Hf
  7221 Hafnium(IV) tetra(isopropoxide) (Geo)C12H28O4Hf
  7222 Hafnium(IV) (O-s-C4H9)4C16H36O4Hf
  7223 Hafnium(IV) (O-s-C4H9)4 (Geo)C16H36O4Hf
  7224 Hafnium(IV) hexaquoH12O6Hf
  7225 Hafnium(IV) hexaquo (Geo)H12O6Hf
  7226 Hf(II)(H2O)6 (Geo)H12O6Hf
  7227 Trimethyl hafnium fluoride (Geo)C3H9FHf
  7228 Trimethyl hafnium fluorideC3H9FHf
  7229 Hafnium(IV) oxide difluoride OF2Hf
  7230 Hafnium(IV) oxide difluoride (Geo)OF2Hf
  7231 Hafnium(IV) tetrafluorideF4Hf
  7232 Hafnium(IV) tetrafluoride (Geo)F4Hf
  7233 Hafnium(IV) pentafluoride, anionF5Hf
  7234 Hafnium(IV) hexafluorideF6Hf
  7235 Hf(IV)F6(2-) (RENPAB01) (Geo)F6Hf
  7236 Hf(IV)F6(2-) (RENPAB01)F6Hf
  7237 Hafnium(IV) hexafluoride, dianion (Geo)F6Hf
  7238 Trimethyl hafnium chloride (Geo)C3H9ClHf
  7239 Trimethyl hafnium chlorideC3H9ClHf


ΔHf: -256.3 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: 2.4 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.
  
 PM7
Hafnium(IV) oxide difluoride
 D=2.426 DR=PW91D H=-256.3 HR=PW91D
  F     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Hf     1.85944315 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.85968395 +1  100.9834097 +1    0.0000000 +0     2     1     0
  O     1.73980156 +1   99.6987173 +1 -101.6309539 +1     2     1     3