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

scandium(i) iodide   5895 Scandium(I) iodide

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    #  Species Formula
  5885 Potassium iodide (Geo)KI
  5886 Potassium iodideKI
  5887 K(+)(H2O)5.I (Geo)H10O5KI
  5888 K(+)(H2O)5.IH10O5KI
  5889 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5890 K(I)O5NI (DUGHOC)C13H27NO5KI
  5891 Calcium monoiodide (Geo)CaI
  5892 Calcium monoiodideCaI
  5893 Ca(++)(H2O)5.IH10O5CaI
  5894 Ca(++)(H2O)5.I (Geo)H10O5CaI
  5895 Scandium(I) iodide ScI
  5896 Scandium(I) iodide (Geo)ScI
  5897 Scandium NH2 CH3 I (Geo)CH5NScI
  5898 Scandium(III) oxide iodideOScI
  5899 Scandium(III) oxide iodide (Geo)OScI
  5900 TiITiI
  5901 Titanium(I) iodide (Geo)TiI
  5902 Titanium(I) iodideTiI
  5903 Ti(III)Cp2I (PEMKOH) (Geo)C18H26TiI
  5904 Ti(III)Cp2I (PEMKOH)C18H26TiI
  5905 Vanadium(I) iodideVI


ΔHf: 40.1 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.
Dipole: 3.3 Debye,     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.: 4.1 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.
  
 PM7
Scandium(I) iodide
 I=4.05 IR=PW91D D=3.30 DR=PW91D H=40.06 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.73214403 +1    0.0000000 +0    0.0000000 +0     1     0     0