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

Hf(IV)O2Cl4 (VEHZAJ)   7247 Hf(IV)O2Cl4 (VEHZAJ)

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    #  Species Formula
  7237 Hafnium(IV) hexafluoride, dianion (Geo)F6Hf
  7238 Trimethyl hafnium chloride (Geo)C3H9ClHf
  7239 Trimethyl hafnium chlorideC3H9ClHf
  7240 Bicyclopentadienyl hafnium dichlorideC10H10Cl2Hf
  7241 Hf(IV)(Cp)2Cl2 (KOKPEF) (Geo)C10H10Cl2Hf
  7242 Hf(IV)(Cp)2Cl2 (KOKPEF)C10H10Cl2Hf
  7243 Hafnium(IV) oxide dichlorideOCl2Hf
  7244 Hafnium(IV) tetrachlorideCl4Hf
  7245 Hafnium(IV) tetrachloride (Geo)Cl4Hf
  7246 Hf(IV)O2Cl4 (VEHZAJ) (Geo)C8H16O2Cl4Hf
  7247 Hf(IV)O2Cl4 (VEHZAJ) C8H16O2Cl4Hf
  7248 Hf(IV)Cl6(2-) (BARWIB) (Geo)Cl6Hf
  7249 Hf(IV)Cl6(2-) (BARWIB)Cl6Hf
  7250 Hafnium(IV) hexachloride, dianion (Geo)Cl6Hf
  7251 Hafnium(I) bromideBrHf
  7252 Hafnium(I) bromide (Geo)BrHf
  7253 Trimethyl hafnium bromide (Geo)C3H9BrHf
  7254 Trimethyl hafnium bromideC3H9BrHf
  7255 Hf(IV)(Cp)2Br2 (VIVMUI) (Geo)C20H30Br2Hf
  7256 Hf(IV)(Cp)2Br2 (VIVMUI)C20H30Br2Hf
  7257 Hafnium(IV) oxide dibromideOBr2Hf


ΔHf: -342.1 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.
  
 PULAY PM7
Hf(IV)O2Cl4 (VEHZAJ)
 H=-342.1 HR=PW91D
 Hf     0.00000000 +0   0.00000000 +0   0.00000000 +0
 Cl     2.14338406 +1   0.00000000 +0   0.00000000 +0
 Cl    -0.77183301 +1   2.00784058 +1   0.00000000 +0
 Cl    -0.78670844 +1  -1.49658778 +1  -1.34139331 +1
 Cl    -0.57986741 +1  -0.71802916 +1   1.93088469 +1
  O    -3.16513649 +1   0.14914865 +1  -0.20312546 +1
  O     0.29519951 +1   1.04255551 +1  -2.30165562 +1
  C    -3.80996767 +1   0.98769497 +1   0.75036613 +1
  C    -5.27462152 +1   0.53567375 +1   0.85995396 +1
  C    -5.33525967 +1  -0.79299218 +1   0.08434208 +1
  C    -3.87704498 +1  -1.07895008 +1  -0.30243302 +1
  C    -0.88311275 +1   1.38489186 +1  -3.05469328 +1
  C    -0.65556785 +1   0.95644127 +1  -4.50494838 +1
  C     0.86683064 +1   0.78488404 +1  -4.61166684 +1
  C     1.30957416 +1   0.52118982 +1  -3.16987949 +1
  H    -3.69272898 +1   2.00478142 +1   0.34419535 +1
  H    -5.95990601 +1   1.28120612 +1   0.42690418 +1
  H    -5.76445395 +1  -1.60372168 +1   0.69193957 +1
  H    -3.39552934 +1  -1.80555584 +1   0.37265053 +1
  H    -0.96890438 +1   2.48007035 +1  -2.93511277 +1
  H    -1.03887102 +1   1.70064452 +1  -5.22065085 +1
  H     1.34017780 +1   1.69481218 +1  -5.01855199 +1
  H     1.42558080 +1  -0.55500743 +1  -2.96178536 +1
  H    -3.26495339 +1   0.89127026 +1   1.70348245 +1
  H    -5.58080679 +1   0.40596074 +1   1.90965164 +1
  H    -5.97502022 +1  -0.69953887 +1  -0.80821686 +1
  H    -3.74704454 +1  -1.38722750 +1  -1.35119229 +1
  H    -1.74825513 +1   0.88573818 +1  -2.58744475 +1
  H    -1.17803978 +1   0.00961176 +1  -4.72839430 +1
  H     1.14185923 +1  -0.04001654 +1  -5.28728748 +1
  H     2.21926036 +1   1.07318444 +1  -2.87684055 +1