PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cobalt(iii) oxide iodide
5926 Cobalt(III) oxide iodide
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ΔHf: 34.0 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: 2.4 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.: 6.3 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.
PM7
Cobalt(III) oxide iodide
I=6.33 IR=PW91D D=2.37 DR=PW91D H=34.0 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.56845868 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.43043708 +1 179.9729909 +1 0.0000000 +0 1 2 0