return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for OClO (Chlorine dioxide)

Experimental Electron Affinity is 2.378 ± 0.006 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  

Electron Affinities in eV
Methods with standard basis sets
6-31G* TZVP
hartree fock HF 1.485 2.044
density functional B3LYP   2.305
Moller Plesset perturbation MP2FC   1.722
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.