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

comeclir   5930 Methylcobalt chloride iodide (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5920 Iron(I) iodideFeI
  5921 Fe(CO)3(C3H6)IC6H5O3FeI
  5922 FeC6I (ALCOFE10) (Geo)C6H5O3FeI
  5923 FeC6I (ALCOFE10)C6H5O3FeI
  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


REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
  
 UHF PM7
Methylcobalt chloride iodide
 <Co-C> <Co-I><C-Co-I> <Co-Cl><C_Co-Cl> GR=B88_LYP
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.95100000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.46600000 +1  101.4500000 +1    0.0000000 +0     1     2     0
 Cl     2.13700000 +1   97.1200000 +1  180.0000000 +0     1     2     3
  H     1.08302998 +1  108.8257296 +1    7.1371340 +1     2     1     3
  H     1.08809682 +1  104.2335088 +1  127.3989387 +1     2     1     3
  H     1.08669164 +1  104.6562219 +1 -113.8939663 +1     2     1     3