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

Hf(IV)(Cp)2(Me)2 (DMCPHF)   7211 Hf(IV)(Cp)2(Me)2 (DMCPHF)

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    #  Species Formula
  7201 Lutetium complex, CCDC: BORQEE (Geo)C48H42N8O6Lu2
  7202 Lutetium complex, CCDC: XECRIG (Geo)C30H36N6O8Lu2
  7203 Lutetium complex, CCDC: XEWRAS (Geo)C36H34N4O12Lu2
  7204 Lutetium complex, CCDC: QQQENA01 (Geo)C12H26O16Lu2
  7205 Lutetium complex, CCDC: XEWYIH (Geo)C12H12O18F18Lu2
  7206 Hafnium, cationHf
  7207 Hafnium, atomHf
  7208 Dicyclopentadienyl hafnium, dicationC10H10Hf
  7209 Dicyclopentadienyl hafnium, dication (Geo)C10H10Hf
  7210 Hf(IV)(Cp)2(Me)2 (DMCPHF) (Geo)C12H16Hf
  7211 Hf(IV)(Cp)2(Me)2 (DMCPHF) C12H16Hf
  7212 Hafnium(IV) tetra(dimethylamine)C8H24N4Hf
  7213 Hafnium(IV) tetra(dimethylamine) (Geo)C8H24N4Hf
  7214 Hafnium(IV) tetra(diethylamine)C16H40N4Hf
  7215 Hafnium(IV) tetra(diethylamine) (Geo)C16H40N4Hf
  7216 Hf(II)(NH3)6H18N6Hf
  7217 Hf(II)(NH3)6 (Geo)H18N6Hf
  7218 Trimethyl hafnium hydroxide (Geo)C3H10OHf
  7219 Trimethyl hafnium hydroxideC3H10OHf
  7220 Hafnium(IV) tetra(isopropoxide)C12H28O4Hf
  7221 Hafnium(IV) tetra(isopropoxide) (Geo)C12H28O4Hf


ΔHf: -13.1 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)(Cp)2(Me)2 (DMCPHF)
 H=-13.1 HR=PW91D
 Hf     0.01748611 +1   0.02341205 +1   0.00051019 +1
  C     2.20189797 +1  -0.12477275 +1  -0.00134008 +1
  C    -0.27630790 +1   2.19283147 +1  -0.00114561 +1
  C    -0.65413423 +1  -1.75855927 +1   1.55925986 +1
  C     0.48493401 +1  -1.17705000 +1  -2.16130583 +1
  C    -0.67222660 +1  -1.76010162 +1  -1.54929578 +1
  C    -1.71774085 +1  -0.77007306 +1  -1.55367572 +1
  C    -1.19576957 +1   0.41446646 +1  -2.16876244 +1
  C     0.16357569 +1   0.16519533 +1  -2.53243335 +1
  C    -1.71344929 +1  -0.78357744 +1   1.55406058 +1
  C    -1.21058852 +1   0.41215972 +1   2.16291798 +1
  H     1.40284277 +1  -1.69071714 +1  -2.38763089 +1
  H    -0.75247049 +1  -2.79524650 +1   1.29185178 +1
  H    -0.78626529 +1  -2.79350472 +1  -1.27511713 +1
  H    -2.74469237 +1  -0.93909285 +1  -1.28390476 +1
  H    -1.75761767 +1   1.30171226 +1  -2.40192168 +1
  H     0.80333591 +1   0.83809334 +1  -3.07451029 +1
  H    -2.73671191 +1  -0.96871001 +1   1.28131411 +1
  H    -1.78553337 +1   1.29325483 +1   2.38777389 +1
  H     0.77934462 +1   0.87039861 +1   3.07251993 +1
  H     1.41693432 +1  -1.65431357 +1   2.40502531 +1
  H     2.48490196 +1  -1.18179420 +1   0.00263657 +1
  H     2.60361252 +1   0.36610735 +1  -0.89281541 +1
  H     2.60531675 +1   0.37359961 +1   0.88530012 +1
  H    -1.35003654 +1   2.40500131 +1   0.00051166 +1
  H     0.18888749 +1   2.62691265 +1  -0.89150456 +1
  H     0.19189851 +1   2.62857634 +1   0.88688819 +1
  C     0.15103493 +1   0.18482585 +1   2.53262558 +1
  C     0.49259223 +1  -1.15527928 +1   2.17190175 +1