Accuracy

titanium(i) iodide   5901 Titanium(I) iodide

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    #  Species Formula
  5891 Calcium monoiodideCaI
  5892 Ca(++)(H2O)5.IH10O5CaI
  5893 Ca(++)(H2O)5.I (Geo)H10O5CaI
  5894 Scandium(I) iodideScI
  5895 Scandium(I) iodide (Geo)ScI
  5896 Scandium NH2 CH3 I (Geo)CH5NScI
  5897 Scandium(III) oxide iodideOScI
  5898 Scandium(III) oxide iodide (Geo)OScI
  5899 TiITiI
  5900 Titanium(I) iodide (Geo)TiI
  5901 Titanium(I) iodide TiI
  5902 Ti(III)Cp2I (PEMKOH) (Geo)C18H26TiI
  5903 Ti(III)Cp2I (PEMKOH)C18H26TiI
  5904 Vanadium(I) iodideVI
  5905 Vanadium(I) iodide (Geo)VI
  5906 Vanadium(V) iodide dioxideO2VI
  5907 Vanadium(V) iodide dioxide (Geo)O2VI
  5908 Chromium(I) iodideCrI
  5909 Chromium(I) iodide (Geo)CrI
  5910 Manganese(I) iodideMnI
  5911 Manganese(I) iodide (Geo)MnI


Dipole: 4.0 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.: 4.3 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.
  
 UHF QUARTET PM7
Titanium(I) iodide
 I=4.32 IR=PW91D D=4.01 DR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.61745112 +1    0.0000000 +0    0.0000000 +0     1     0     0