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

Ni 2O and 2I r   6065 Ni 2O and 2I (Geo)

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    #  Species Formula
  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
  6065 Ni 2O and 2I (Geo) C3H8O2NiI2
  6066 cis (Me2S)2NiI2 (Geo)C4H12S2NiI2
  6067 cis (Me2S)2NiI2C4H12S2NiI2
  6068 trans (Me2S)2NiI2 (Geo)C4H12S2NiI2
  6069 Zinc diiodideZnI2
  6070 Zinc diiodide (Geo)ZnI2
  6071 Zn(II)N2I2 (ZNPYDI) (Geo)C10H10N2ZnI2
  6072 Zn(II)N2I2 (ZNPYDI)C10H10N2ZnI2
  6073 Zn(II)O2I2 (ACAQAW) (Geo)C2H8N4O2ZnI2
  6074 Zn(II)O2I2 (ACAQAW)C2H8N4O2ZnI2
  6075 Germanium diiodideGeI2


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.
  
 PULAY TRIPLET UHF SHIFT=80 RELSCF=10 PM7
Ni 2O and 2I
 <Ni-O> <><O-Ni-O> <Ni-I> <I-Ni-O> <I-Ni-O-O> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.09704300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.92917678 +1   64.5556060 +1    0.0000000 +0     1     2     0
  I     2.46784100 +1  101.0708730 +1  176.5049510 +1     1     2     3
  I     2.47409598 +1  145.7036686 +1 -159.0931802 +1     1     2     4
  H     2.10471405 +1  101.1312718 +1 -124.7615770 +1     2     1     3
  H     1.81226929 +1   63.0676590 +1 -179.5700483 +1     6     2     1
  H     1.80537017 +1   60.8937038 +1   68.7595422 +1     6     2     7
  H     2.06516513 +1  113.3422164 +1  114.6314752 +1     2     1     6
  H     1.85369096 +1   65.5942872 +1  -59.7452723 +1     9     2     1
  H     2.12513540 +1   99.3220663 +1  -71.8313883 +1     3     1     2
  H     1.80495723 +1   63.0752879 +1 -171.4234848 +1    11     3     1
  H     1.81295270 +1   61.3207184 +1   68.1750907 +1    11     3    12
  C     1.10199100 +1   34.6696600 +1  -40.9691250 +1     8     6     2
  C     1.11169290 +1   33.2779896 +1   34.4089507 +1    10     9     2
  C     1.10133224 +1   34.1709214 +1  -40.1108140 +1    13    11     3