National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVTZ aug-cc-pVTZ
hartree fock HF     -1.573             -1.068    
density functional BLYP     -0.802                  
B3LYP             -0.639   0.144 0.120   0.486
M06-2X   -0.746 -0.533                  
PBEPBE                   0.048    
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     -0.056 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 Def2TZVPP cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     -1.061   -0.598         -0.031    
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 Def2TZVPP 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.