National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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 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.