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Calculated Electron Affininty for MgO (magnesium oxide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 1.155

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
hartree fock HF -7.093 1.281 1.360 1.506 1.535 1.535 2.667 1.605 1.604 1.662   2.409 2.498 1.530 1.681 1.758   2.631   1.681
density functional LSDA -6.792 3.184 1.966 2.167 2.064 2.064 2.329 2.154 2.154 2.117       2.094 2.173   2.332     2.173
BLYP -7.422 1.375 1.352 1.545 1.451 1.451 1.750 1.545 1.545 1.516                    
B1B95 -7.223   1.446 1.655 1.673 1.560 1.827 1.632 1.632 1.611       1.586 1.768         1.768
B3LYP -7.107 1.596 1.584 1.787 1.693 1.692 1.977 1.777 1.777 1.763   1.482 1.838 1.721 1.808 1.865   1.951 1.942 1.808
B3LYPultrafine         1.692                         1.951    
B3PW91 -7.049 1.656 1.641 1.840 1.747 1.747 2.000 1.817 1.817 1.799                    
mPW1PW91 -7.044 1.685 1.648 1.851 1.780 1.780 2.037 1.851 1.827 1.807         1.849         1.849
M06-2X     1.563   1.724                              
PBEPBE -7.321 1.552 1.526 1.713 1.615 1.615 1.887 1.695 1.695 1.663     1.735 1.646 1.720         1.720
PBE1PBE         1.736                              
HSEh1PBE   1.633     1.730   1.994               1.826          
TPSSh         1.702   1.945     1.735         1.785          
wB97X-D     1.576   1.740   2.008   1.807     1.500   2.008 1.835     1.969    
B97D3   1.479     1.595   1.838   1.677   1.782       1.693     1.798    
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
Moller Plesset perturbation MP2 -8.525 1.059 0.965 1.315 1.183 1.183 0.304 1.235 1.235 1.265   0.106 0.109 1.179 1.320 1.386 0.289 1.451 0.193 1.320
MP2=FULL   1.056     1.172 1.172 0.302 1.222 1.222         1.175 1.299 1.351       1.299
MP3         1.202                              
MP3=FULL         1.196   1.602                          
MP4         1.249                   1.315          
B2PLYP         0.970                   1.137          
Configuration interaction CID         1.297     1.352                        
CISD         1.273                              
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
Quadratic configuration interaction QCISD   0.661                       1.206            
QCISD(T)         1.185                              
Coupled Cluster CCD         1.213     1.259           1.174 1.426         1.426
CCSD         1.179                              
CCSD(T)                             1.385         1.385
CCSD(T)=FULL         1.197                              
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

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         1.602 1.673 1.736 1.750 1.673 1.619
density functional B3LYP         1.884 1.784 1.949 1.850 1.791 1.857
Moller Plesset perturbation MP2         1.503 1.324 1.478 1.342 1.250 1.352
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.