Accuracy
copper(i) iodide
5935 Copper(I) iodide
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Geometry predicted using PM7
ΔHf: 35.7 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: 4.0 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.: 5.7 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.
UHF FIELD=(0,0,0.02) PM7
Copper(I) iodide
I=5.73 IR=PW91D D=3.96 DR=PW91D H=35.7 HR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.42249965 +1 0.0000000 +0 0.0000000 +0 1 0 0