return to home page

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

Calculated Electron Affininty for CH3CO (Acetyl radical)

Experimental Electron Affinity is 0.423 ± 0.037 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 0.519

Electron Affinities in eV
Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF       -1.019  
density functional SVWN -0.572 -0.227 0.998    
B3LYP       0.144  
M06-2X   -0.533      
PBE1PBE   -0.745      
HSEh1PBE   -0.749      
TPSSh     0.261    
Moller Plesset perturbation MP2       -0.217  
MP3=FULL   -0.975 0.064    
B2PLYP   -0.860     -0.140
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.