Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides

Dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides, CF3I, C2F5I, and i-C3F7I are calculated accurately with B3LYP, MPn (n = 2–4), QCISD, QCISD(T), CCSD, and CCSD(T) methods. Calculations are performed by using large-core correlation-consistent pseudopotential basis set (SDB-aug-cc-pVTZ) for iodine atom. In all energy calculations, the zero point vibration energy is corrected. And the basis set superposition error is corrected by counterpoise method in the calculation of dissociation energy. Theoretical results are compared with the experimental values.