National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CH3COCH3 (Acetone)

Experimental Electron Affinity is 0.0015 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 PM3  
PM6  
composite CBS-Q -0.881

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -5.894 -2.513 -2.513 -2.055 -2.396 -2.403 -1.835 -2.181 -2.192 -2.474 -1.972 -2.321 -2.082 -1.755  
density functional LSDA -5.356 -1.538 -1.538 -1.067 -1.214 -1.211 -0.217 -0.697 -0.703 -1.231   -0.964 -0.562 0.182  
SVWN   -1.538     -1.220   -0.226                
BLYP -5.516 -2.141 -2.141 -1.658 -1.821 -1.819 -0.777 -1.316 -1.320 -1.842   -1.570 -1.167    
B1B95 -5.529 -2.162 -2.162 -1.741 -1.914 -2.141 -1.138 -1.560 -1.568 -1.951   -1.746 -1.373 -0.508 -0.452
B3LYP -5.357 -1.975 -1.975 -1.502 -1.698 -1.697 -0.809 -1.274 -1.280 -1.732 -1.029   -1.138 -0.362 -0.298
B3LYPultrafine         -1.696               -1.136   -0.300
B3PW91 -5.379 -1.889 -1.889 -1.459 -1.647 -1.645 -0.876 -1.276 -1.281 -1.680   -1.479 -1.158    
mPW1PW91 -5.401 -1.864 -1.907 -1.480 -1.633 -1.633 -0.870 -1.274 -1.320 -1.712   -1.468 -1.160 -0.417  
M06-2X     -1.780   -1.779                    
PBEPBE -5.559 -1.977 -1.977 -1.537 -1.693 -1.691 -0.721 -1.226 -1.231 -1.714   -1.458 -1.086 -0.272 -0.223
PBEPBEultrafine         -1.692                    
PBE1PBE         -1.706                    
HSEh1PBE   -1.952     -1.703               -1.208    
TPSSh                   -1.711          
wB97X-D     -2.052   -1.791   -1.055   -1.456   -1.233 -1.055 -1.354    
B97D3   -1.969     -1.725       -1.323           -0.423
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -7.270 -2.905 -2.905 -2.288 -2.345 -2.276 -1.385 -1.979 -1.888 -2.192 -1.595 -2.085 -1.558 -0.608 -0.507
MP2=FULL   -2.906     -2.351 -2.285 -1.387 -1.979 -1.891     -2.091 -1.583    
MP3         -2.267                    
MP4         -2.327                    
Configuration interaction CID         -2.319                    
CISD         -2.318                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -2.773     -2.254 -2.181   -1.875 -1.787            
Coupled Cluster CCD         -2.269                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -1.744 -2.105 -1.600 -1.952 -1.800 -1.799
density functional B3LYP -1.177 -1.406 -0.857 -1.056 -1.270 -1.273
Moller Plesset perturbation MP2 -1.854 -1.983 -1.611 -1.690 -1.929 -1.930
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.