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

nich3ir   5934 Methyl nickel(II) iodide (Geo)

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    #  Species Formula
  5924 Cobalt(I) iodideCoI
  5925 Cobalt(I) iodide (Geo)CoI
  5926 Cobalt(III) oxide iodideOCoI
  5927 Cobalt(III) oxide iodide (Geo)OCoI
  5928 Co(III)IS2Cp (GECVEP) (Geo)C10H15NS2CoI
  5929 Co(III)IS2Cp (GECVEP)C10H15NS2CoI
  5930 Methylcobalt chloride iodide (Geo)CH3ClCoI
  5931 Nickel(I) iodideNiI
  5932 Nickel(I) iodide (Geo)NiI
  5933 Methyl nickel(II) iodideCH3NiI
  5934 Methyl nickel(II) iodide (Geo) CH3NiI
  5935 Nickel I Cl (Geo)ClNiI
  5936 Copper(I) iodideCuI
  5937 Copper(I) iodide (Geo)CuI
  5938 Copper(III) oxide iodideOCuI
  5939 Copper(III) oxide iodide (Geo)OCuI
  5940 Zn(II)N4I(+) (ZNETAM10) (Geo)C6H18N4ZnI
  5941 Zn(II)N4I(+) (ZNETAM10)C6H18N4ZnI
  5942 Gallium iodide (Geo)GaI
  5943 Gallium iodideGaI
  5944 GaH3-HI, complex (Geo)H4GaI


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
Methyl nickel(II) iodide
 <Ni-I><Ni-C> <I-Ni-C> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.38821100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.85534700 +1  107.5066540 +1    0.0000000 +0     1     2     0
  H     1.09033841 +1  109.6433900 +1  -18.8397402 +1     3     1     2
  H     1.09602906 +1  103.3676311 +1  119.7964138 +1     3     1     4
  H     1.09747099 +1  103.9273093 +1  119.8914009 +1     3     1     5