Accuracy

ti_i6r   6232 Titanium(IV) hexaiodide (Geo)

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    #  Species Formula
  6222 Sb2I4 (Geo)Sb2I4
  6223 Te(II)I4(2-) (DAMFIG) (Geo)TeI4
  6224 Te(II)I4(2-) (DAMFIG)TeI4
  6225 Te(IV)CI4(-) (IJOJAS) (Geo)C6H5TeI4
  6226 Te(IV)CI4(-) (IJOJAS)C6H5TeI4
  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) hexaiodideYI6
  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


REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
  
 CHARGE=-2 SYMMETRY PM7
Titanium(IV) hexaiodide
 <Ti-I> GR=B88_LYP
 
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ti     2.86600000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.86600000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  I     2.86600000 +1   90.0000000 +0  180.0000000 +0     2     3     1
  I     2.86600000 +0   90.0000000 +0  180.0000000 +0     2     4     3
  I     2.86600000 +1   90.0000000 +1   90.0000000 +0     2     3     4
  I     2.86600000 +0   90.0000000 +0  -90.0000000 +0     2     3     4
 
   2  1    3    4    5    6    7