Accuracy

yi3r   6159 Yttrium(III) triiodide (Geo)

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    #  Species Formula
  6149 Cobalt triiodideCoI3
  6150 Cobalt triiodide (Geo)CoI3
  6151 Ni(III)I3P2 (GAPYAX) (Geo)C6H18P2NiI3
  6152 Gallium triiodide (Geo)GaI3
  6153 Gallium triiodideGaI3
  6154 GeCI3 (CUDKIV) (Geo)CH3GeI3
  6155 GeCI3 (CUDKIV)CH3GeI3
  6156 GeCI3 (BAFNIG) (Geo)C10H15GeI3
  6157 GeCI3 (BAFNIG)C10H15GeI3
  6158 Arsenic triiodide (Geo)AsI3
  6159 Yttrium(III) triiodide (Geo) YI3
  6160 Yttrium(III) triiodideYI3
  6161 Zirconium triiodideZrI3
  6162 Niobium(III) triiodide (Geo)NbI3
  6163 Niobium(III) triiodideNbI3
  6164 Niobium(V) oxide triiodide (Geo)ONbI3
  6165 Niobium(V) oxide triiodideONbI3
  6166 Mo(III)I3O3 (FIRHUJ) (Geo)C12H24O3MoI3
  6167 Mo(III)I3O3 (FIRHUJ)C12H24O3MoI3
  6168 Technetium(III) triiodide (Geo)TcI3
  6169 Technetium(III) triiodideTcI3


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.
  
 SYMMETRY PM7
Yttrium(III) triiodide
 <Y-I> GR=PW91D
 
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  Y     2.83900000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.83900000 +0  120.0000000 +1    0.0000000 +0     2     1     0
  I     2.83900000 +0  120.0000000 +0  180.0000000 +1     2     1     3
 
   2  1    3    4