Accuracy

al(iii)c2i2(-) (csimal)   6036 Al(III)C2I2(-) (CSIMAL)

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    #  Species Formula
  6026 1,2-DiiodobenzeneC6H4I2
  6027 1,2-Diiodobenzene (Geo)C6H4I2
  6028 Li(II)2I2N4 (SAJVAA) (Geo)C12H32Li2N4I2
  6029 Li(II)2I2N4 (SAJVAA)C12H32Li2N4I2
  6030 5,7-Diiodo-8-hydroxyquinolineC9H5NOI2
  6031 1,2 DiiodotetrafluoroethaneC2F4I2
  6032 Sodium iodide, dimer (Geo)Na2I2
  6033 Magnesium diiodideMgI2
  6034 Magnesium diiodide (Geo)MgI2
  6035 Al(III)C2I2(-) (CSIMAL) (Geo)C2H6AlI2
  6036 Al(III)C2I2(-) (CSIMAL) C2H6AlI2
  6037 Silicon diiodideSiI2
  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


ΔHf: -116.5 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.
  
 CHARGE=-1 PM7
Al(III)C2I2(-) (CSIMAL)
 H=-116.5 HR=PW91D
 Al     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.58262778 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.59861562 +1  105.4864275 +1    0.0000000 +0     1     2     0
  C     2.07249997 +1  104.0137733 +1  112.0301261 +1     1     2     3
  C     2.06419507 +1  115.0854919 +1  133.0703387 +1     1     2     4
  H     1.07420533 +1  110.1025363 +1   55.4437450 +1     4     1     2
  H     1.06854062 +1  117.0714097 +1  135.3262474 +1     4     1     6
  H     1.12122540 +1   80.1147722 +1  112.5948648 +1     4     1     7
  H     1.12201451 +1   79.6433295 +1 -177.6099994 +1     5     1     2
  H     1.06833720 +1  119.1413676 +1 -113.1440003 +1     5     1     9
  H     1.07644290 +1  107.4086970 +1 -134.8405126 +1     5     1    10