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

hafnium(iv) hexabromide   7260 Hafnium(IV) hexabromide

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    #  Species Formula
  7250 Hafnium(IV) hexachloride, dianion (Geo)Cl6Hf
  7251 Hafnium(I) bromideBrHf
  7252 Hafnium(I) bromide (Geo)BrHf
  7253 Trimethyl hafnium bromide (Geo)C3H9BrHf
  7254 Trimethyl hafnium bromideC3H9BrHf
  7255 Hf(IV)(Cp)2Br2 (VIVMUI) (Geo)C20H30Br2Hf
  7256 Hf(IV)(Cp)2Br2 (VIVMUI)C20H30Br2Hf
  7257 Hafnium(IV) oxide dibromideOBr2Hf
  7258 Hafnium(IV) tetrabromideBr4Hf
  7259 Hafnium(IV) tetrabromide (Geo)Br4Hf
  7260 Hafnium(IV) hexabromide Br6Hf
  7261 Hafnium(IV) hexabromide (Geo)Br6Hf
  7262 Hafnium(I) iodideIHf
  7263 Hafnium(I) iodide (Geo)IHf
  7264 Trimethyl hafnium iodide (Geo)C3H9IHf
  7265 Trimethyl hafnium iodideC3H9IHf
  7266 Hafnium(IV) oxide diiodideOI2Hf
  7267 Hafnium(IV) hexaiodide, dianionI6Hf
  7268 Hafnium(IV) hexaiodide, dianion (Geo)I6Hf
  7269 Hafnium, dimerHf2
  7270 Tantalum, cationTa


ΔHf: -284.9 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.
  
 CHARGE=-2 PM7
Hafnium(IV) hexabromide
 I=-0.961 IR=PW91D H=-284.9 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Hf     2.54178588 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.54180718 +1   90.0017973 +1    0.0000000 +0     2     1     0
 Br     2.54178184 +1   89.9991706 +1  179.9990807 +1     2     3     1
 Br     2.54180461 +1   90.0003660 +1 -179.9232981 +1     2     1     3
 Br     2.54174393 +1   89.9922191 +1  -90.0200388 +1     2     1     5
 Br     2.54188537 +1   90.0128960 +1 -179.9823450 +1     2     1     6