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

hf(ch3)3clr   7238 Trimethyl hafnium chloride (Geo)

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    #  Species Formula
  7228 Trimethyl hafnium fluorideC3H9FHf
  7229 Hafnium(IV) oxide difluorideOF2Hf
  7230 Hafnium(IV) oxide difluoride (Geo)OF2Hf
  7231 Hafnium(IV) tetrafluorideF4Hf
  7232 Hafnium(IV) tetrafluoride (Geo)F4Hf
  7233 Hafnium(IV) pentafluoride, anionF5Hf
  7234 Hafnium(IV) hexafluorideF6Hf
  7235 Hf(IV)F6(2-) (RENPAB01) (Geo)F6Hf
  7236 Hf(IV)F6(2-) (RENPAB01)F6Hf
  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


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.
  
 SHIFT=80 PULAY PM7
Trimethyl hafnium chloride
 <Hf-C> <><C-Hf-C> <><><> <Hf-Cl> GR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.16146000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.15059694 +1  106.6554510 +1    0.0000000 +0     1     2     0
  C     2.15034311 +1  110.3322575 +1  119.5749461 +1     1     2     3
 Cl     2.33280100 +1  109.6955690 +1  121.6687874 +1     1     2     4
  H     1.09777489 +1  109.6662166 +1   -1.8347559 +1     2     1     3
  H     1.10350421 +1  106.8904021 +1  118.9913149 +1     2     1     6
  H     1.09695274 +1  111.3947414 +1   -3.7720046 +1     2     1     4
  H     1.09718337 +1  111.6437624 +1  119.4519072 +1     3     1     2
  H     1.10468850 +1  106.9912658 +1  119.5601810 +1     3     1     9
  H     1.09901494 +1  109.6333601 +1   -2.9702175 +1     3     1     6
  H     1.09872228 +1  110.1163715 +1 -121.0075916 +1     4     1     2
  H     1.09748950 +1  111.1745780 +1  121.5772325 +1     4     1    12
  H     1.10412476 +1  106.9870888 +1  118.6165265 +1     4     1     8