Accuracy

as(iii)ci2 (dimars)   6076 As(III)CI2 (DIMARS)

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    #  Species Formula
  6066 cis (Me2S)2NiI2C4H12S2NiI2
  6067 trans (Me2S)2NiI2 (Geo)C4H12S2NiI2
  6068 Zinc diiodideZnI2
  6069 Zinc diiodide (Geo)ZnI2
  6070 Zn(II)N2I2 (ZNPYDI) (Geo)C10H10N2ZnI2
  6071 Zn(II)N2I2 (ZNPYDI)C10H10N2ZnI2
  6072 Zn(II)O2I2 (ACAQAW) (Geo)C2H8N4O2ZnI2
  6073 Zn(II)O2I2 (ACAQAW)C2H8N4O2ZnI2
  6074 Germanium diiodideGeI2
  6075 As(III)CI2 (DIMARS) (Geo)CH3AsI2
  6076 As(III)CI2 (DIMARS) CH3AsI2
  6077 AsC3I (ZODJOR) (Geo)C3H9AsI2
  6078 AsC3I (ZODJOR)C3H9AsI2
  6079 Di-iodo-trimethyl-arsenic (Geo)C3H9AsI2
  6080 Rubidium iodide, dimer (Geo)Rb2I2
  6081 Rubidium iodide, dimerRb2I2
  6082 Strontium diiodide (Geo)SrI2
  6083 Strontium diiodideSrI2
  6084 Sr(II)N5I2 (TANQUU) (Geo)C10H15N5SrI2
  6085 Sr(II)N5I2 (TANQUU)C10H15N5SrI2
  6086 Sr(II)N2O2I2 (TAQPUW) (Geo)C9H28N2O3SrI2


ΔHf: 1.2 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.
  
 PM7
As(III)CI2 (DIMARS)
 H=1.2 HR=PW91D
 As     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.97353776 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.45173470 +1  101.1427717 +1    0.0000000 +0     1     2     0
  I     2.45162904 +1  101.1650516 +1  107.6200445 +1     1     2     3
  H     1.10452436 +1  110.0831606 +1 -178.9691770 +1     2     1     3
  H     1.09954651 +1  117.3591684 +1  121.4361627 +1     2     1     5
  H     1.10454578 +1  110.4410077 +1  121.3625492 +1     2     1     6