Accuracy

Co(III)N4I2(-) (FIRCOY01)   6063 Co(III)N4I2(-) (FIRCOY01)

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    #  Species Formula
  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
  6062 Co(III)N4I2(-) (FIRCOY01) (Geo)C4H4N4O4CoI2
  6063 Co(III)N4I2(-) (FIRCOY01) C4H4N4O4CoI2
  6064 Ni 2O and 2I (Geo)C3H8O2NiI2
  6065 cis (Me2S)2NiI2 (Geo)C4H12S2NiI2
  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


ΔHf: -16.8 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 UHF TRIPLET RELSCF=50 PM7
Co(III)N4I2(-) (FIRCOY01)
 H=-16.8 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Co     2.55368601 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.96375385 +1   90.0172245 +1    0.0000000 +0     2     1     0
  N     1.96335839 +1   90.0013960 +1  -81.3051449 +1     2     1     3
  O     1.22932988 +1  125.9108090 +1   89.9556817 +1     3     2     1
  O     2.86288884 +1   90.0010572 +1  -78.3515761 +1     2     1     4
  C     1.38824304 +1  114.5210890 +1  179.9605234 +1     3     2     5
  C     2.26337981 +1   66.0029412 +1  -89.9954912 +1     6     2     1
  H     1.08182549 +1  121.4319212 +1 -179.9216522 +1     7     3     2
  H     1.08179904 +1   93.2724934 +1 -179.9954839 +1     8     6     2
  I     2.55378835 +1   89.9887564 +1  179.9957314 +1     2     6     1
  N     1.96370576 +1   90.0012180 +1   98.6943721 +1     2     1     3
  C     1.38819443 +1  114.5415977 +1   90.0976982 +1     4     2     1
  C     1.38817757 +1  114.5445374 +1   89.9920271 +1    12     2     1
  O     1.22928233 +1  125.8879605 +1  179.9971567 +1     4     2    13
  O     1.22933306 +1  125.8781134 +1 -179.9958438 +1    12     2    14
  H     1.08185016 +1  121.4138875 +1  179.9362815 +1    13     4     2
  H     1.08182755 +1  121.4260013 +1 -179.9950633 +1    14    12     2
  N     1.38812194 +1   28.1860126 +1 -179.9969835 +1     8     6    10