Accuracy

trimethyl hafnium iodide   7264 Trimethyl hafnium iodide

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    #  Species Formula
  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
  7259 Hafnium(IV) hexabromideBr6Hf
  7260 Hafnium(IV) hexabromide (Geo)Br6Hf
  7261 Hafnium(I) iodideIHf
  7262 Hafnium(I) iodide (Geo)IHf
  7263 Trimethyl hafnium iodide (Geo)C3H9IHf
  7264 Trimethyl hafnium iodide C3H9IHf
  7265 Hafnium(IV) oxide diiodideOI2Hf
  7266 Hafnium(IV) hexaiodide, dianionI6Hf
  7267 Hafnium(IV) hexaiodide, dianion (Geo)I6Hf
  7268 Hafnium, dimerHf2
  7269 Tantalum, cationTa
  7270 Tantalum, atomTa
  7271 Tantalum, anionTa
  7272 TaH3H3Ta
  7273 TaH3 (Geo)H3Ta
  7274 Pentamethyl tantalum(V)C5H15Ta


ΔHf: -50.3 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.
  
 SHIFT=80 PULAY PM7
Trimethyl hafnium iodide
 H=-50.3 HR=PW91D
 Hf     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.15902023 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.15143216 +1  108.3532778 +1    0.0000000 +0     1     2     0
  C     2.15097335 +1  107.9020079 +1  118.7311459 +1     1     2     3
  I     2.79361723 +1  109.9563208 +1  120.1077372 +1     1     2     4
  H     1.09963731 +1  109.7371672 +1   55.5055226 +1     2     1     3
  H     1.10081700 +1  108.7779346 +1  119.7111360 +1     2     1     6
  H     1.09981444 +1  110.4965115 +1  -64.8410123 +1     2     1     3
  H     1.09875739 +1  110.7688026 +1  116.9210460 +1     3     1     2
  H     1.10400738 +1  107.3294644 +1  119.9889950 +1     3     1     9
  H     1.10101299 +1  109.6357923 +1  118.9967995 +1     3     1    10
  H     1.10536318 +1  106.4993663 +1  118.7208265 +1     4     1     2
  H     1.09851617 +1  111.0846573 +1  119.5783997 +1     4     1    12
  H     1.10037669 +1  110.0570488 +1  121.6671451 +1     4     1    13