Accuracy

hafnium(iv) hexafluoride   7233 Hafnium(IV) hexafluoride

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    #  Species Formula
  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 difluorideOF2Hf
  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) hexafluoride F6Hf
  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
  7239 Bicyclopentadienyl hafnium dichlorideC10H10Cl2Hf
  7240 Hf(IV)(Cp)2Cl2 (KOKPEF) (Geo)C10H10Cl2Hf
  7241 Hf(IV)(Cp)2Cl2 (KOKPEF)C10H10Cl2Hf
  7242 Hafnium(IV) oxide dichlorideOCl2Hf
  7243 Hafnium(IV) tetrachlorideCl4Hf


ΔHf: -593.3 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.
I.P.: -1.7 eV,     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.
  
 CHARGE=-2 PULAY PM7
Hafnium(IV) hexafluoride
 I=-1.67 IR=PW91D H=-593.3 HR=PW91D
  F     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Hf     1.89619589 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.89619666 +1   90.0969782 +1    0.0000000 +0     2     1     0
  F     1.89620485 +1   90.0012573 +1 -179.9102983 +1     2     3     1
  F     1.89621082 +1   89.9865150 +1 -179.9524869 +1     2     1     3
  F     1.89621339 +1   89.9181864 +1  -90.0507511 +1     2     1     5
  F     1.89619567 +1   90.0169643 +1 -179.9325031 +1     2     1     6