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Calculated Electron Affininty for O3 (Ozone)

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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differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G3B3 2.117
G4 2.160

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
hartree fock HF -2.431       2.362                            
density functional LSDA -3.733 1.478 1.478 2.511 1.747 1.747 2.797 2.088 2.088 1.606       1.609 2.201   2.727 2.727  
BLYP -4.081 0.880 0.880 1.976 1.287 1.287 2.438 1.608 1.608 1.146       1.148 1.777        
B1B95 -3.215 1.890 1.890 2.764 1.837 1.837 2.717 2.073 2.073 1.670       1.715 2.143   2.632 2.609  
B3LYP -3.306 1.653 1.653 2.600 1.787 1.787 2.765 2.054 2.054 1.629   2.544 2.410 1.654 2.169 2.371 2.689 2.680 2.655
B3LYPultrafine         1.788                         2.680  
B3PW91 -3.300 1.757 1.757 2.611 1.760 1.760 2.609 1.997 1.997 1.600       1.643 2.067        
mPW1PW91 -3.192 1.862 1.862 2.679 1.798 1.798 2.641 2.019 2.019 1.634       1.685 2.082        
M06-2X     2.210   1.961                            
PBEPBE -4.087 1.019 1.019 2.019 1.266 1.266 2.320 1.552 1.552 1.128     1.940 1.151 1.688        
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       1.751     2.280  
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
Moller Plesset perturbation MP2         0.526   1.437 0.560 0.560 0.490   1.089 1.175 0.289 0.927   1.462    
MP2=FULL         0.519 0.519 1.428 0.560 0.560 0.485       0.287 0.914        
MP3         1.449                            
MP3=FULL         1.444   2.281                        
MP4         0.647       0.633           1.021        
B2PLYP         1.253                   1.648        
Configuration interaction CID         1.653     1.695                      
CISD         1.624     1.664                      
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
Quadratic configuration interaction QCISD   0.191     1.391 1.392 2.325 1.441 1.441 1.388       1.156 1.812        
QCISD(T)         1.003                 0.763 1.454   2.047    
Coupled Cluster CCD         1.463 1.463   1.483 1.483 1.401       1.205 1.827   2.280    
CCSD         1.424                            
CCSD(T)         1.012                 0.773 1.466   2.040    
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

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
density functional B3LYP         3.054 2.337 3.077 2.400 2.897 2.888
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.