Accuracy
rhodium(i) iodide
5989 Rhodium(I) iodide
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Geometry predicted using PM7
ΔHf: 125.2 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: 3.8 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.: 5.0 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 SHIFT=80 PULAY PM7
Rhodium(I) iodide
I=4.965 IR=PW91D D=3.845 DR=PW91D H=125.2 HR=PW91D
Rh 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.53888945 +1 0.0000000 +0 0.0000000 +0 1 0 0