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

Calculated Electron Affininty for OClO (Chlorine dioxide)

Experimental Electron Affinity is 2.14 ± 0.008 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  
composite G4 2.245

Electron Affinities in eV
Methods with standard basis sets
6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF 1.485   2.044  
density functional B3LYP     2.305  
PBE1PBE 1.418      
TPSSh   2.206    
Moller Plesset perturbation MP2     1.722  
MP3=FULL 1.457 2.287    
B2PLYP       1.562
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.