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Calculated Electron Affininty for O (Oxygen atom)

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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 PM3  
PM6  
composite G4 1.441

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF         -1.775           -0.926       -0.562
density functional LSDA -8.351     0.488                      
BLYP         -0.367                    
B3LYP                     1.063        
B3LYPultrafine                           1.677  
M06-2X     -1.874                        
PBE1PBE         -0.336                    
TPSSh         -0.415 1.315     -0.452       0.372    
wB97X-D     -1.876   -0.197 1.474   0.115     0.930 1.396 0.509 1.470  
B97D3   -2.051     -0.352 1.511   0.014   1.490 0.896   0.450 1.566  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         -0.606   -0.422       0.473        
MP2=FULL                           1.422  
MP3           -0.832                  
MP3=FULL         -0.685 0.880                  
MP4                           1.391  
B2PLYP                         0.406    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -0.931
density functional B3LYP                 1.059
PBEPBE                 1.041
Moller Plesset perturbation MP2                 0.714
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.