Accuracy

hafnium(iv) oxide difluoride   7228 Hafnium(IV) oxide difluoride

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    #  Species Formula
  7218 Trimethyl hafnium hydroxideC3H10OHf
  7219 Hafnium(IV) tetra(isopropoxide)C12H28O4Hf
  7220 Hafnium(IV) tetra(isopropoxide) (Geo)C12H28O4Hf
  7221 Hafnium(IV) (O-s-C4H9)4C16H36O4Hf
  7222 Hafnium(IV) (O-s-C4H9)4 (Geo)C16H36O4Hf
  7223 Hafnium(IV) hexaquoH12O6Hf
  7224 Hafnium(IV) hexaquo (Geo)H12O6Hf
  7225 Hf(II)(H2O)6 (Geo)H12O6Hf
  7226 Trimethyl hafnium fluoride (Geo)C3H9FHf
  7227 Trimethyl hafnium fluorideC3H9FHf
  7228 Hafnium(IV) oxide difluoride OF2Hf
  7229 Hafnium(IV) oxide difluoride (Geo)OF2Hf
  7230 Hafnium(IV) tetrafluorideF4Hf
  7231 Hafnium(IV) tetrafluoride (Geo)F4Hf
  7232 Hafnium(IV) pentafluoride, anionF5Hf
  7233 Hafnium(IV) hexafluorideF6Hf
  7234 Hf(IV)F6(2-) (RENPAB01) (Geo)F6Hf
  7235 Hf(IV)F6(2-) (RENPAB01)F6Hf
  7236 Hafnium(IV) hexafluoride, dianion (Geo)F6Hf
  7237 Trimethyl hafnium chloride (Geo)C3H9ClHf
  7238 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