Accuracy

hafnium(iv) hexaiodide, dianion   7266 Hafnium(IV) hexaiodide, dianion

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    #  Species Formula
  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 iodideC3H9IHf
  7265 Hafnium(IV) oxide diiodideOI2Hf
  7266 Hafnium(IV) hexaiodide, dianion I6Hf
  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
  7275 Pentamethyl tantalum(V) (Geo)C5H15Ta
  7276 Ta(V)(Me)5 (DOSCIX) (Geo)C5H15Ta


ΔHf: -186.6 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.
I.P.: -1.0 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.
  
 PULAY CHARGE=-2 SYMMETRY PM7
Hafnium(IV) hexaiodide, dianion
 I=-0.951 IR=PW91D H=-186.6 HR=PW91D
 
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Hf     2.86664363 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.86664363 +1   89.9977895 +1    0.0000000 +0     2     1     0
  I     2.86664363 +1   90.0031415 +1  179.9904642 +1     2     3     1
  I     2.86664363 +1   90.0043886 +1 -179.9606236 +1     2     1     3
  I     2.86664363 +1   90.0006775 +1  -89.9533144 +1     2     1     5
  I     2.86664363 +1   89.9989653 +1 -179.9857413 +1     2     1     6
 
   2  1    3    4    5    6    7