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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.
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differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G3B3 0.505
G4 0.519

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     -1.573         -1.019      
density functional SVWN -0.572   -0.227 0.998       0.671      
BLYP     -0.802                
B3LYP             -0.639 0.144     0.486
M06-2X   -0.532 -0.533                
PBE1PBE     -0.745                
HSEh1PBE -0.929   -0.749 0.258           -0.167  
TPSSh     -0.711 0.261     -0.713     -0.152  
wB97X-D   -0.837 -0.646 0.315   -0.229   0.037 0.315 -0.109 0.299
B97D3 -0.811   -0.687     -0.191         0.509
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     -1.061   -0.598     -0.217      
MP3=FULL     -0.975 0.064              
B2PLYP     -0.860             -0.140  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.