Accuracy
cobalt triiodide
6149 Cobalt triiodide
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Geometry predicted using PM7
ΔHf: 19.5 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.
SHIFT=80 UHF TRIPLET PM7
Cobalt triiodide
H=19.5 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.49481510 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.48308378 +1 159.7786886 +1 0.0000000 +0 1 2 0
I 2.51161038 +1 98.5802416 +1 -178.6538223 +1 1 2 3