Accuracy

yttrium(iii) hexaiodide   6237 Yttrium(III) hexaiodide

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    #  Species Formula
  6227 vanadium(V) pentaiodideVI5
  6228 vanadium(V) pentaiodide (Geo)VI5
  6229 Aluminum triiodide (Al2I6) (Geo)Al2I6
  6230 Aluminum triiodide dimerAl2I6
  6231 Scandium(III) hexaiodide (Geo)ScI6
  6232 Titanium(IV) hexaiodide (Geo)TiI6
  6233 Vanadium(V) hexaiodide (Geo)VI6
  6234 Fe(III)I6 d5 (Geo)FeI6
  6235 Co(III)I6 d6 (Geo)CoI6
  6236 Yttrium(III) hexaiodide (Geo)YI6
  6237 Yttrium(III) hexaiodide YI6
  6238 Zirconium hexaiodide, dianion (Geo)ZrI6
  6239 Niobium(V) hexaiodide, anion (Geo)NbI6
  6240 Niobium(V) hexaiodideNbI6
  6241 Indium triiodide, dimerIn2I6
  6242 Indium triiodide, dimer (Geo)In2I6
  6243 SbI6(-)SbI6
  6244 SbI6(-) (Geo)SbI6
  6245 Te(IV)I6(2-) (CEMFEF10) (Geo)TeI6
  6246 Te(IV)I6(2-) (CEMFEF10)TeI6
  6247 Ti(IV)I4Cp (JOHJOF) (Geo)C6H6Al2TiI8


ΔHf: -158.3 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.
I.P.: -3.8 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=-3 SYMMETRY PM7
Yttrium(III) hexaiodide
 I=-3.825 IR=PW91D H=-158.3 HR=PW91D
 
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.11806468 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     3.11806468 +0   90.0000000 +0    0.0000000 +0     1     2     0
  I     3.11806468 +1   90.0000000 +0   90.0000000 +0     1     2     3
  I     3.11806468 +0   90.0000000 +0  180.0000000 +0     1     2     3
  I     3.11806468 +1   90.0000000 +1  -90.0000000 +0     1     2     3
  I     3.11806468 +0  180.0000000 +0    0.0000000 +0     1     2     3
 
   2  1    3    4    5    6    7