Accuracy

titanium(iv) oxide diiodide   6051 Titanium(IV) oxide diiodide

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    #  Species Formula
  6041 Potassium iodide, dimerK2I2
  6042 Calcium diiodide (Geo)CaI2
  6043 Calcium diiodideCaI2
  6044 Ca(II)N4I2 (TAQQEH) (Geo)C20H16N4CaI2
  6045 Ca(II)N4I2 (TAQQEH)C20H16N4CaI2
  6046 Ca(II)N5I2 (TANQOO) (Geo)C10H15N5CaI2
  6047 Ca(II)N5I2 (TANQOO)C10H15N5CaI2
  6048 Titanium diiodideTiI2
  6049 Ti(III)I2N4(+) (KADVIU) (Geo)C8H12N4TiI2
  6050 Titanium(IV) oxide diiodide (Geo)OTiI2
  6051 Titanium(IV) oxide diiodide OTiI2
  6052 Cr(III)CpI2 (Geo)C5H5CrI2
  6053 Cr(III)CpI2C5H5CrI2
  6054 Chromium(VI) diiodide dioxideO2CrI2
  6055 Chromium(VI) diiodide dioxide (Geo)O2CrI2
  6056 Manganese(IV) oxide diiodideOMnI2
  6057 Manganese(IV) oxide diiodide (Geo)OMnI2
  6058 Mn(II)(H2O)4I2(trans)H8O4MnI2
  6059 Mn(II)(H2O)4I2(trans) (Geo)H8O4MnI2
  6060 Mn2(CO)8I2 (SIZYUV) (Geo)C8O8Mn2I2
  6061 Fe(CO)4I2C4O4FeI2


Dipole: 2.7 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.: 6.7 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
Titanium(IV) oxide diiodide
 I=6.67 IR=PW91D D=2.72 DR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.71435602 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.71325663 +1  136.6788942 +1    0.0000000 +0     1     2     0
  O     1.65420971 +1  111.8315956 +1  179.4393350 +1     1     2     3