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 O2 (Oxygen diatomic)

Experimental Electron Affinity is 0.451 ± 0.007 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 G2 0.500
G3 0.434
G3B3 0.399
G4 0.463
CBS-Q 0.498

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 cc-pV(T+d)Z
hartree fock HF -6.786 -1.222 -1.222 -0.583 -1.435 -1.435 -0.727 -1.358 -1.358 -1.603 -0.955 -1.585 -1.280   -0.813 -0.876   -1.280
ROHF         -1.143                          
density functional LSDA -6.441 -0.766 -0.766 0.376 -0.185 -0.185 1.047 0.150 0.150 -0.293   -0.360 0.369   1.008     0.369
SVWN   -0.766         1.047       0.735              
BLYP -6.864 -1.426 -1.426 -0.235 -0.772 -0.772 0.577 -0.448 -0.448 -0.889   -0.945 -0.189         -0.189
B1B95 -6.502 -1.043 -1.043 0.693 -0.617 -0.730 0.304 -0.509 -0.509 -0.854   -0.889 -0.216   0.370     -0.216
B3LYP -6.399 -0.962 -0.962 0.086 -0.526 -0.526 0.622 -0.263 -0.263 -0.655 0.317 -0.693 -0.055   0.574 0.564   -0.055
B3LYPultrafine         -0.526                     0.564    
B3PW91 -6.405 -0.869 -0.869 0.085 -0.553 -0.553 0.458 -0.320 -0.320 -0.682   -0.706 -0.158         -0.158
mPW1PW91 -6.385 -0.824 -0.852 0.065 -0.569 -0.569 0.429 -0.354 -0.378 -0.725   -0.718 -0.200         -0.200
M06-2X     -0.535   -0.535                          
PBEPBE -6.876 -1.291 -1.291 -0.195 -0.775 -0.775 0.466 -0.489 -0.489 -0.887   -0.927 -0.261         -0.261
PBE1PBE         -0.667                          
HSEh1PBE   -0.925     -0.654   0.369           -0.265          
TPSSh         -0.613   0.428     -0.743     -0.206          
wB97X-D     -0.838   -0.532       -0.333       -0.200     0.337    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 -8.098 -1.964 -1.964 -0.558 -0.907 -0.907 0.124 -0.860 -0.861 -0.850 -0.251 -1.181 -0.351 0.020 0.195 0.317 0.360 -0.351
MP2=FULL -8.098 -1.963 -1.963 -0.556 -0.907 -0.907 0.123 -0.859 -0.859 -0.854   -1.181 -0.367 0.020 0.195 0.291   -0.367
MP3         -0.799                          
MP3=FULL         -0.801   0.109                      
MP4   -1.700     -0.886       -0.846       -0.342          
B2PLYP         -0.725               -0.243          
Configuration interaction CID   -1.406 -1.406 -0.328 -0.901     -0.884                    
CISD   -1.435 -1.435 -0.344 -0.927     -0.906                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -1.510 -1.510 -0.323 -0.849 -0.849 0.195 -0.818 -0.818 -0.812   -1.122 -0.361         -0.361
QCISD(T)         -0.861             -1.137 -0.338          
Coupled Cluster CCD   -1.461 -1.461 -0.296 -0.811 -0.811 0.130 -0.786 -0.786 -0.768   -1.085 -0.332          
CCSD         -0.843                          
CCSD(T)         -0.857             -1.135 -0.337   0.286 0.383   -0.337
CCSD(T)=FULL         -0.859               -0.356   0.285 0.350   -0.356
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 cc-pV(T+d)Z

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 -0.211 -0.991 -0.224 -0.984 -0.333 -0.333
density functional B3LYP 0.597 0.041 0.643 0.122 0.473 0.465
Moller Plesset perturbation MP2 -0.069 -0.372 0.013 -0.276 -0.139 -0.136
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.