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

sci3r   6146 Scandium(III) triiodide (Geo)

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    #  Species Formula
  6136 Aluminum triiodide (Geo)AlI3
  6137 Aluminum triiodideAlI3
  6138 TriiodosilaneHSiI3
  6139 SiSiI3 (MEFDEG) (Geo)C12H27Si2I3
  6140 SiSiI3 (MEFDEG)C12H27Si2I3
  6141 Phosphorus triiodidePI3
  6142 Phosphorus triiodide (Geo)PI3
  6143 Me3PI3(+) (HEDGIG) (Geo)CH3PI3
  6144 C2PI (BOCROB) (Geo)C10H18P3I3
  6145 Scandium triiodideScI3
  6146 Scandium(III) triiodide (Geo) ScI3
  6147 Titanium triiodideTiI3
  6148 Vanadium(III) triiodideVI3
  6149 Vanadium(III) triiodide (Geo)VI3
  6150 Cobalt triiodideCoI3
  6151 Cobalt triiodide (Geo)CoI3
  6152 Ni(III)I3P2 (GAPYAX) (Geo)C6H18P2NiI3
  6153 Gallium triiodide (Geo)GaI3
  6154 Gallium triiodideGaI3
  6155 GeCI3 (CUDKIV) (Geo)CH3GeI3
  6156 GeCI3 (CUDKIV)CH3GeI3


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 PULAY PM7
Scandium(III) triiodide
 <Sc-I> GR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.66541500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.66541500 +1  119.9053750 +1    0.0000000 +0     1     2     0
  I     2.66541500 +1  119.8788100 +1  179.9938440 +1     1     2     3