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Calculated Electron Affininty for O3 (Ozone)

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Experimental Electron Affinity is 2.1028 ± 0.0025 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.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 2.160

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 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
hartree fock HF     2.362                  
density functional BLYP     1.286                  
B3LYP                 2.544      
B3LYPultrafine                       2.680
M06-2X   2.210 1.961                  
PBE1PBE     1.717                  
HSEh1PBE 1.766   1.720 2.585             2.022  
TPSSh     1.623 2.499     1.467       1.945  
wB97X-D   1.870 1.819 2.661   2.031     2.417 2.661 2.067 2.503
B97D3 1.240   1.392 2.363   1.654   2.245 2.110   1.751 2.280
3-21G 3-21G* 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
Moller Plesset perturbation MP2     0.526   0.560       1.089      
MP3=FULL     1.444 2.281                
MP4                     1.021  
B2PLYP     1.253               1.648  
3-21G 3-21G* 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

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
density functional B3LYP                 2.410
PBEPBE                 1.940
Moller Plesset perturbation MP2                 1.175
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.