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Calculated Electron Affininty for CH3CO (Acetyl radical)

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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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Electron Affinities in eV
Methods with predefined basis sets
composite 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) 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     -1.573                 -0.869
density functional BLYP     -0.802                  
B3LYP             -0.639   0.144   0.486  
M06-2X   -0.746 -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       -0.229         0.299  
B97D3 -0.811   -0.687 0.420   -0.191   0.390 0.087 -0.056 0.509  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     -1.061   -0.598              
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) 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -1.068
density functional B3LYP                 0.120
PBEPBE                 0.048
Moller Plesset perturbation MP2                 -0.031
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.