PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cobalt(i) iodide
5924 Cobalt(I) iodide
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ΔHf: 96.2 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.
Dipole: 2.3 Debye, 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.
I.P.: 4.3 eV, 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.
FIELD=(0.00,0.01,0.00) PM7
Cobalt(I) iodide
I=4.32 IR=PW91D D=2.32 DR=PW91D H=96.2 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.54113157 +1 0.0000000 +0 0.0000000 +0 1 0 0