Accuracy

titanium diiodide   6048 Titanium diiodide

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    #  Species Formula
  6038 DiiodosilaneH2SiI2
  6039 C2PI (GUTJOU) (Geo)C10H6P2I2
  6040 Potassium iodide, dimer (Geo)K2I2
  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 diiodide TiI2
  6049 Ti(III)I2N4(+) (KADVIU) (Geo)C8H12N4TiI2
  6050 Titanium(IV) oxide diiodide (Geo)OTiI2
  6051 Titanium(IV) oxide diiodideOTiI2
  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


ΔHf: -4.7 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 SHIFT=10 UHF TRIPLET SYMMETRY PM7
Titanium diiodide
 H=-4.7 HR=NIST
 
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ti     2.68538856 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.68538856 +0  179.9321895 +1  180.0000000 +0     2     1     0
 
   2  1    3