Accuracy

in2i6r   6242 Indium triiodide, dimer (Geo)

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    #  Species Formula
  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
  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
  6248 Ti(II)I4(Ar) (TEFCEM) (Geo)C9H12Al2TiI8
  6249 Te(IV)I6(2-) (IZOWAV) (Geo)Te2I10
  6250 Te(IV)I6(2-) (IZOWAV)Te2I10
  6251 Xenon, cationXe
  6252 Xenon, atomXe


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.
  
 PM7
Indium triiodide, dimer
 <In-In> <In-I><> <><><> <In-I> GR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 In     4.05543400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.92185600 +1   44.1804732 +1    0.0000000 +0     1     2     0
  I     2.82540090 +1   44.2905210 +1 -174.6877216 +1     1     2     3
  I     2.71997600 +1  125.7768464 +1   87.1748016 +1     1     2     4
  I     2.69888177 +1  118.1970029 +1 -179.9319109 +1     1     2     5
  I     2.70323662 +1  125.8846944 +1   87.6954632 +1     2     1     3
  I     2.70370218 +1  118.0850701 +1  179.1229119 +1     2     1     7