National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for O (Oxygen atom)

Experimental Electron Affinity is 1.46198 ± 0.00043 eV
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 G1 1.409
G2MP2 1.347
G2 1.398
G3 1.337
G3B3 1.351
G3MP2 1.319
G4 1.441
CBS-Q 1.381

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -10.266 -3.312 -3.312 -1.764 -1.999 -1.775 -0.548 -1.569 -1.570 -1.794 -0.926 -1.931 -1.240 -0.937 -0.523 -0.565 -0.572
ROHF   -3.287 -3.287 -1.721 -1.728 -1.728 -0.510 -1.513 -1.513     -1.885 -1.185 -0.884 -0.490 -0.529 -0.536
density functional LSDA -8.351 -1.329 -1.329 0.488 0.489 0.489 2.487 0.932 0.932 0.483   0.280 1.439   2.547 2.560  
SVWN                     1.908            
BLYP -9.076 -2.218 -2.218 -0.397 -0.367 -0.366 1.723 0.053 0.053 -0.419   -0.582 0.565        
B1B95 -8.896 -2.096 -2.096 -0.406 -0.391 -0.391 1.327 -0.058 -0.058 -0.429   -0.581 0.383   1.388 1.379  
B3LYP -8.819 -1.983 -1.983 -0.235 -0.215 -0.215 1.620 0.156 0.155 -0.258 1.063 -0.414 0.618 1.041 1.676 1.677 1.682
B3LYPultrafine         -0.215                     1.677  
B3PW91 -8.793 -1.899 -1.899 -0.229 -0.218 -0.218 1.462 0.127 0.127 -0.257   -0.406 0.547        
mPW1PW91 -8.833 -1.930 -1.949 -0.300 -0.276 -0.276 1.377 0.054 0.038 -0.330   -0.458 0.465   1.408 1.395  
M06-2X     -0.228                            
PBEPBE -8.996 -2.056 -2.056 -0.308 -0.289 -0.289 1.680 0.096 0.096 -0.335   -0.487 0.577   1.759 1.764  
PBE1PBE         -0.336                        
TPSSh         -0.415   1.315     -0.452     0.372        
wB97X-D     -1.875   -0.196       0.115       0.509     1.470  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -10.266 -2.688 -2.688 -0.821 -0.606 -0.606 1.087 -0.422 -0.422 -0.407 0.473 -0.892 0.294 0.852 1.269 1.416 1.491
MP2=FULL -10.266 -2.687 -2.687 -0.819 -0.602 -0.602 1.091 -0.415 -0.415 -0.401   -0.888 0.301 0.860 1.272 1.422 1.497
ROMP2 -10.266 -4.662 -4.662 -3.112 -4.473 -4.473 -3.323 -4.719 -4.719 -5.421   -4.785 -5.252   -3.641    
MP3         -0.688   -0.832                    
MP3=FULL         -0.685   0.880                    
MP4   -2.708     -0.709       -0.513       0.212     1.468  
Configuration interaction CID   -2.732 -2.732 -0.895 -0.770     -0.613                  
CISD   -2.731 -2.731 -0.900 -0.776     -0.608                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -2.709 -2.709 -0.853 -0.709 -0.709 0.955 -0.535 -0.535 -0.496   -0.990 0.154   1.131 1.219  
QCISD(T)         -0.711             -0.994 0.200        
Coupled Cluster CCD   -2.711 -2.711 -0.848 -0.704 -0.704 0.881 -0.542 -0.542 -0.492   -0.987 0.146   1.037 1.140  
CCSD         -0.708             -0.989 0.151        
CCSD(T)         -0.711             -0.993 0.199 0.763 1.187 1.332 1.399
CCSD(T)=FULL         -0.708             -0.990 0.206 0.771 1.189 1.337 1.405
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 -1.156 -1.176 -1.118 -1.114 -1.296 -1.294
density functional B3LYP 0.431 0.419 0.513 0.533 0.389 0.383
Moller Plesset perturbation MP2 -0.090 0.099 0.046 0.232 -0.189 -0.181
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.