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 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 0.499
G3 0.434
G3B3 0.399
G3MP2 0.403
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 daug-cc-pVTZ
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 -1.115 -0.813 -0.876 -0.906 -1.280 -0.879
ROHF   -0.983 -1.360 -0.308 -1.143 -1.143 -0.466 -1.084 -1.604     -1.309 -0.993 -1.429 -1.133 -1.214 -1.246   -0.617
density functional LSDA -6.441 -0.766 -0.766 0.376 -0.185 -0.185 1.047 0.150 0.150 -0.293 0.735 -0.360 0.369   1.008 1.015   0.369 1.050
SVWN   -0.766     -0.185 -0.185 1.047 0.150 0.150 -0.293 0.735 -0.360 0.369   1.008 1.015     1.050
BLYP -6.864 -1.426 -1.426 -0.235 -0.772 -0.772 0.577 -0.448 -0.448 -0.889 0.216 -0.945 -0.189   0.551 0.554   -0.189 0.603
B1B95 -6.514 -1.132 -1.132 0.591 -0.720 -0.832 0.173 -0.624 -0.624 -0.956 0.003 -0.989 -0.335   0.239 0.219   -0.216 0.229
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 0.192 0.574 0.564 0.546 -0.055 0.575
B3LYPultrafine   -0.962     -0.526 -0.526 0.622 -0.263     0.317 -0.693 -0.055   0.574 0.564     0.575
B3PW91 -6.405 -0.869 -0.869 0.085 -0.553 -0.553 0.458 -0.320 -0.320 -0.682 0.176 -0.706 -0.158   0.407 0.384   -0.158 0.396
mPW1PW91 -6.385 -0.824 -0.852 0.065 -0.569 -0.569 0.429 -0.354 -0.378 -0.725 0.110 -0.718 -0.200   0.355 0.321   -0.200 0.331
M06-2X -6.287 -0.663 -0.535 0.164 -0.535 -0.535 0.385 -0.293 -0.293 -0.666 0.214 -0.700 -0.084   0.316 0.403     0.402
PBEPBE -6.876 -1.291 -1.291 -0.195 -0.775 -0.775 0.466 -0.489 -0.489 -0.887 0.118 -0.927 -0.261   0.446 0.442   -0.261 0.501
PBEPBEultrafine   -1.291     -0.775 -0.775 0.466 -0.489     0.118 -0.927 -0.260   0.446 0.442     0.501
PBE1PBE -6.511 -0.929 -0.929 -0.001 -0.667 -0.667 0.347 -0.454 -0.454 -0.795 0.058 -0.813 -0.285   0.301 0.277     0.287
HSEh1PBE -6.511 -0.925 -0.925 0.008 -0.654 -0.654 0.369 -0.435 -0.435 -0.786 0.086 -0.808 -0.265   0.318 0.293     0.302
TPSSh   -0.973 -0.973 0.011 -0.613 -0.613 0.428 -0.374   -0.743 0.132 -0.769 -0.206   0.386 0.360     0.380
wB97X-D     -0.838   -0.532   0.465   -0.333   0.138 -0.479 -0.200     0.337     0.339
B97D3   -1.200     -0.774       -0.513             0.323     0.402
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 daug-cc-pVTZ
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 0.322
MP2=FULL -8.098 -1.963 -1.963 -0.556 -0.907 -0.907 0.123 -0.859 -0.859 -0.854 -0.248 -1.181 -0.367 0.020 0.195 0.291 0.358 -0.367 0.297
ROMP2 -8.093 -2.233 -2.233 -0.912 -1.178 -1.178 -0.080 -1.093 -1.093 -1.117 -0.459 -1.426 -0.606   0.002       0.123
MP3         -0.799   -0.998       -0.247 -1.085 -0.339           0.254
MP3=FULL         -0.801   0.109       -0.244 -1.086 -0.360           0.222
MP4   -1.700     -0.886       -0.846   -0.214 -1.160 -0.342   0.291 0.392     0.399
MP4=FULL   -1.700     -0.888       -0.846     -1.160 -0.361   0.290 0.360     0.367
B2PLYP -6.980 -1.324 -1.324 -0.163 -0.725 -0.726 0.394 -0.543 -0.543 -0.798 0.058 -0.923 -0.243   0.387 0.413     0.419
B2PLYP=FULL -6.980 -1.323 -1.323 -0.162 -0.726 -0.726 0.394 -0.543 -0.543 -0.799 0.059 -0.923 -0.248   0.387 0.405     0.410
B2PLYP=FULLultrafine                                     0.007
Configuration interaction CID   -1.406 -1.406 -0.328 -0.901     -0.884                     0.039
CISD   -1.435 -1.435 -0.344 -0.927     -0.906                     0.032
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -1.510 -1.510 -0.323 -0.849 -0.849 0.195 -0.818 -0.818 -0.812 -0.220 -1.122 -0.361   0.253 0.317   -0.361 0.325
QCISD(T)         -0.861     -0.825     -0.199 -1.137 -0.338   0.295 0.390     0.397
QCISD(T)=FULL         -0.863   0.207         -1.138 -0.358 0.034 0.293 0.357 0.409   0.364
QCISD(TQ)         -0.859   0.196         -1.136 -0.340 0.030 0.276 0.371 0.397    
QCISD(TQ)=FULL         -0.861                   0.274 0.338      
Coupled Cluster CCD   -1.461 -1.461 -0.296 -0.811 -0.811 0.130 -0.786 -0.786 -0.768 -0.224 -1.085 -0.332   0.172 0.266     0.269
CCSD         -0.843         -0.805 -0.223 -1.117 -0.358 -0.017 0.220 0.295 0.317   0.300
CCSD=FULL         -0.845         -0.811 -0.221 -1.117 -0.378 -0.020 0.218 0.262 0.310   0.267
CCSD(T)         -0.857 -0.857 0.203 -0.823 -0.823 -0.794 -0.200 -1.135 -0.337 0.037 0.286 0.383 0.410 -0.337 0.391
CCSD(T)=FULL         -0.859           -0.199 -1.135 -0.356 0.035 0.285 0.350 0.404 -0.356 0.358
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 daug-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 -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.