Accuracy

Hf(IV)(Cp)2Cl2 (KOKPEF)   7241 Hf(IV)(Cp)2Cl2 (KOKPEF)

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    #  Species Formula
  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
  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


ΔHf: -110.5 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.
  
 PM7
Hf(IV)(Cp)2Cl2 (KOKPEF)
 H=-110.5 HR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.18516410 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.18636696 +1   98.3096292 +1    0.0000000 +0     1     2     0
  C     2.46625915 +1  134.4969210 +1 -119.0010434 +1     1     2     3
  C     1.43033461 +1   74.8284899 +1   75.8663601 +1     4     1     2
  C     1.43299878 +1  108.2237791 +1  -64.6819802 +1     5     4     1
  C     1.43374941 +1  107.9183987 +1   -2.1290241 +1     6     5     4
  C     1.44352444 +1   72.9407709 +1 -114.4920676 +1     4     1     5
  C     2.51016412 +1  120.1610723 +1 -159.9261344 +1     1     2     4
  C     1.43298496 +1   73.3896547 +1    9.1136044 +1     9     1     2
  C     1.43245474 +1  107.9470440 +1   65.6403601 +1    10     9     1
  C     1.43086135 +1  108.2127262 +1   -2.1471031 +1    11    10     9
  C     1.42974924 +1   71.5803908 +1  116.3334193 +1     9     1    10
  H     1.07629902 +1  125.1716963 +1 -121.8552163 +1     4     1     8
  H     1.07919574 +1  125.8799616 +1 -174.6020647 +1     5     4     6
  H     1.07768414 +1  125.8436850 +1 -172.8421493 +1     6     5     7
  H     1.07905783 +1  125.6494622 +1 -172.4497230 +1     7     6     5
  H     1.07634825 +1  125.5505013 +1 -121.6345100 +1     8     4     1
  H     1.07910165 +1  125.1517343 +1  121.3849489 +1     9     1    13
  H     1.07757914 +1  125.7881143 +1  172.9945549 +1    10     9    11
  H     1.07914289 +1  125.6837314 +1  174.5731862 +1    11    10    12
  H     1.07631738 +1  125.9760160 +1  172.1077211 +1    12    11    10
  H     1.07632632 +1  126.0359964 +1  122.9782658 +1    13     9     1