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

Cr(III)CpI2   6054 Cr(III)CpI2

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    #  Species Formula
  6044 Calcium diiodideCaI2
  6045 Ca(II)N4I2 (TAQQEH) (Geo)C20H16N4CaI2
  6046 Ca(II)N4I2 (TAQQEH)C20H16N4CaI2
  6047 Ca(II)N5I2 (TANQOO) (Geo)C10H15N5CaI2
  6048 Ca(II)N5I2 (TANQOO)C10H15N5CaI2
  6049 Titanium diiodideTiI2
  6050 Ti(III)I2N4(+) (KADVIU) (Geo)C8H12N4TiI2
  6051 Titanium(IV) oxide diiodide (Geo)OTiI2
  6052 Titanium(IV) oxide diiodideOTiI2
  6053 Cr(III)CpI2 (Geo)C5H5CrI2
  6054 Cr(III)CpI2 C5H5CrI2
  6055 Chromium(VI) diiodide dioxideO2CrI2
  6056 Chromium(VI) diiodide dioxide (Geo)O2CrI2
  6057 Manganese(IV) oxide diiodideOMnI2
  6058 Manganese(IV) oxide diiodide (Geo)OMnI2
  6059 Mn(II)(H2O)4I2(trans)H8O4MnI2
  6060 Mn(II)(H2O)4I2(trans) (Geo)H8O4MnI2
  6061 Mn2(CO)8I2 (SIZYUV) (Geo)C8O8Mn2I2
  6062 Fe(CO)4I2C4O4FeI2
  6063 Co(III)N4I2(-) (FIRCOY01) (Geo)C4H4N4O4CoI2
  6064 Co(III)N4I2(-) (FIRCOY01)C4H4N4O4CoI2


ΔHf: 30.2 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.
  
 UHF PM7
Cr(III)CpI2
 H=30.2 HR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.43181886 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45367118 +1   64.2899449 +1    0.0000000 +0     2     1     0
  C     1.44591300 +1  107.4301988 +1   64.7390037 +1     3     2     1
  C     1.44471165 +1  107.2483980 +1   -5.7990826 +1     4     3     2
  C     1.44758853 +1  107.4321547 +1    7.5732439 +1     5     4     3
  H     1.07958302 +1  131.4344801 +1 -114.2480619 +1     2     1     3
  H     1.07889401 +1  124.5134312 +1  163.2057723 +1     3     2     4
  H     1.08048991 +1  125.8572042 +1  169.2014387 +1     4     3     5
  H     1.08122420 +1  125.6068809 +1  163.4755778 +1     5     4     6
  H     1.08039585 +1  124.4975093 +1  168.8501302 +1     6     5     4
  I     2.57939895 +1   99.7718307 +1 -171.2564364 +1     1     2     3
  I     2.40908260 +1  157.1893095 +1 -153.5381298 +1     1     2    12