Accuracy

Hf(IV)Cl6(2-) (BARWIB)   7248 Hf(IV)Cl6(2-) (BARWIB)

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    #  Species Formula
  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
  7244 Hafnium(IV) tetrachloride (Geo)Cl4Hf
  7245 Hf(IV)O2Cl4 (VEHZAJ) (Geo)C8H16O2Cl4Hf
  7246 Hf(IV)O2Cl4 (VEHZAJ)C8H16O2Cl4Hf
  7247 Hf(IV)Cl6(2-) (BARWIB) (Geo)Cl6Hf
  7248 Hf(IV)Cl6(2-) (BARWIB) Cl6Hf
  7249 Hafnium(IV) hexachloride, dianion (Geo)Cl6Hf
  7250 Hafnium(I) bromideBrHf
  7251 Hafnium(I) bromide (Geo)BrHf
  7252 Trimethyl hafnium bromide (Geo)C3H9BrHf
  7253 Trimethyl hafnium bromideC3H9BrHf
  7254 Hf(IV)(Cp)2Br2 (VIVMUI) (Geo)C20H30Br2Hf
  7255 Hf(IV)(Cp)2Br2 (VIVMUI)C20H30Br2Hf
  7256 Hafnium(IV) oxide dibromideOBr2Hf
  7257 Hafnium(IV) tetrabromideBr4Hf
  7258 Hafnium(IV) tetrabromide (Geo)Br4Hf


ΔHf: -353.9 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.
  
 CHARGE=-2 PULAY PM7
Hf(IV)Cl6(2-) (BARWIB)
 H=-353.9 HR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.25803136 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.25799973 +1   90.0837105 +1    0.0000000 +0     1     2     0
 Cl     2.25787787 +1   90.0190480 +1   89.9882923 +1     1     2     3
 Cl     2.25813092 +1   89.9793498 +1 -179.8330514 +1     1     4     2
 Cl     2.25825195 +1   89.8926604 +1   90.0435415 +1     1     2     4
 Cl     2.25834662 +1   89.9923543 +1   90.0124843 +1     1     2     6