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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 -1.079 -1.585 -1.280 -1.115 -0.813 -0.876 -0.906 -1.280 -0.818 -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   -0.559 -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 1.040 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 0.592 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 0.250 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 0.229 -0.693 -0.055 0.192 0.574 0.564 0.546 -0.055 0.587 0.575
B3LYPultrafine   -0.962     -0.526 -0.526 0.622 -0.263       0.317   -0.693 -0.055   0.574 0.564     0.587 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 0.420 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 0.365 0.331
M06-2X -6.287 -0.663 -0.663 0.164 -0.535 -0.535 0.385 -0.293 -0.293 -0.666   0.214   -0.700 -0.084   0.316 0.403     0.319 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 0.038 -0.927 -0.261   0.446 0.442   -0.261 0.493 0.501
PBEPBEultrafine   -1.291     -0.775 -0.775 0.466 -0.489       0.118   -0.927 -0.260   0.446 0.442     0.493 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     0.312 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     0.328 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     0.404 0.380
wB97X-D     -0.838   -0.532   0.465   -0.333     0.138   -0.479 -0.200     0.337     0.401 0.339
B97D3   -1.200     -0.774   0.379   -0.513   0.282       -0.325     0.323     0.394 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 -0.077 -1.181 -0.351 0.020 0.195 0.317 0.360 -0.351 0.203 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 0.202 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       0.009 0.123
MP3         -0.799   -0.998         -0.247   -1.085 -0.339           0.158 0.254
MP3=FULL         -0.801   0.109         -0.244   -1.086 -0.360           0.156 0.222
MP4   -1.700     -0.886       -0.846     -0.214   -1.160 -0.342   0.291 0.392     0.303 0.399
MP4=FULL   -1.700     -0.888       -0.846         -1.160 -0.361   0.290 0.360     0.301 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     0.395 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     0.395 0.410
B2PLYP=FULLultrafine                                         0.040 0.007
Configuration interaction CID   -1.406 -1.406 -0.328 -0.901     -0.884                         -0.016 0.039
CISD   -1.435 -1.435 -0.344 -0.927     -0.906                         -0.009 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 0.268 0.325
QCISD(T)         -0.861     -0.825       -0.199   -1.137 -0.338   0.295 0.390     0.305 0.397
QCISD(T)=FULL         -0.863   0.207             -1.138 -0.358 0.034 0.293 0.357 0.409   0.303 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     0.177 0.269
CCSD         -0.843         -0.805   -0.223   -1.117 -0.358 -0.017 0.220 0.295 0.317   0.228 0.300
CCSD=FULL         -0.845         -0.811   -0.221   -1.117 -0.378 -0.020 0.218 0.262 0.310   0.226 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 0.299 0.391
CCSD(T)=FULL         -0.859             -0.199   -1.135 -0.356 0.035 0.285 0.350 0.404 -0.356 0.297 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -0.818 -0.879     -0.211 -0.991 -0.224 -0.984 -0.333 -0.333
ROHF -0.559 -0.617                
density functional LSDA 1.040 1.050                
BLYP 0.592 0.603                
B1B95 0.250 0.229                
B3LYP 0.587 0.575     0.597 0.041 0.643 0.122 0.473 0.465
B3LYPultrafine 0.587 0.575                
B3PW91 0.420 0.396                
mPW1PW91 0.365 0.331                
M06-2X 0.319 0.402                
PBEPBE 0.493 0.501                
PBEPBEultrafine 0.493 0.501                
PBE1PBE 0.312 0.287                
HSEh1PBE 0.328 0.302                
TPSSh 0.404 0.380                
wB97X-D 0.401 0.339                
B97D3 0.394 0.402                
Moller Plesset perturbation MP2 0.203 0.322     -0.069 -0.372 0.013 -0.276 -0.139 -0.136
MP2=FULL 0.202 0.297                
ROMP2 0.009 0.123                
MP3 0.158 0.254                
MP3=FULL 0.156 0.222                
MP4 0.303 0.399                
MP4=FULL 0.301 0.367                
B2PLYP 0.395 0.419                
B2PLYP=FULL 0.395 0.410                
B2PLYP=FULLultrafine 0.040 0.007                
Configuration interaction CID -0.016 0.039                
CISD -0.009 0.032                
Quadratic configuration interaction QCISD 0.268 0.325                
QCISD(T) 0.305 0.397                
QCISD(T)=FULL 0.303 0.364                
Coupled Cluster CCD 0.177 0.269                
CCSD 0.228 0.300                
CCSD=FULL 0.226 0.267                
CCSD(T) 0.299 0.391                
CCSD(T)=FULL 0.297 0.358                
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.