PM7 Accuracy

hafnium(i) iodide   7284 Hafnium(I) iodide

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    #  Species Formula
  7274 Hafnium(I) bromide (Geo)BrHf
  7275 Trimethyl hafnium bromide (Geo)C3H9BrHf
  7276 Trimethyl hafnium bromideC3H9BrHf
  7277 Hf(IV)(Cp)2Br2 (VIVMUI) (Geo)C20H30Br2Hf
  7278 Hf(IV)(Cp)2Br2 (VIVMUI)C20H30Br2Hf
  7279 Hafnium(IV) oxide dibromideOBr2Hf
  7280 Hafnium(IV) tetrabromideBr4Hf
  7281 Hafnium(IV) tetrabromide (Geo)Br4Hf
  7282 Hafnium(IV) hexabromideBr6Hf
  7283 Hafnium(IV) hexabromide (Geo)Br6Hf
  7284 Hafnium(I) iodide IHf
  7285 Hafnium(I) iodide (Geo)IHf
  7286 Trimethyl hafnium iodide (Geo)C3H9IHf
  7287 Trimethyl hafnium iodideC3H9IHf
  7288 Hafnium(IV) oxide diiodideOI2Hf
  7289 Hafnium(IV) hexaiodide, dianionI6Hf
  7290 Hafnium(IV) hexaiodide, dianion (Geo)I6Hf
  7291 Hafnium, dimerHf2
  7292 Tantalum, cationTa
  7293 Tantalum, atomTa
  7294 Tantalum, anionTa


DHf: 58.1 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.
Dipole: 3.7 Debye,     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.
I.P.: 4.7 eV,     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.
  
 UHF PM7
Hafnium(I) iodide
 I=4.745 IR=PW91D D=3.714 DR=PW91D H=58.1 HR=PW91D
  I     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 Hf     2.66739851  1    0.0000000  0    0.0000000  0     1     0     0