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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

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) TZVP 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 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
SVWN   1.990     2.064   2.329       1.692              
BLYP -7.422 1.375 1.352 1.545 1.451 1.451 1.750 1.545 1.545 1.516                
B1B95 -7.223 2.585 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 1.721 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     1.724   1.724                          
PBEPBE -7.321 1.552 1.526 1.713 1.615 1.615 1.887 1.695 1.695 1.663   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       1.807       1.835     1.969    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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 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) TZVP 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) TZVP 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)
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.