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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BeO (beryllium 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 PM3  
PM6  
composite G3 2.504
G3B3 2.460
G4 2.344
CBS-Q 2.278

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 -1.506 1.687 1.687 1.752 1.581 1.581 2.095 1.896 1.896 1.623 2.034 1.904 1.978 2.007 2.144 2.081 2.074 1.978
density functional LSDA -1.288 2.016 2.016 2.064 1.977 1.977 2.633 2.399 2.399 2.030   2.346 2.502   2.669 2.631   2.502
SVWN   2.016     1.977   2.633                      
BLYP -1.858 1.417 1.417 1.469 1.392 1.392 2.110 1.819 1.819 1.446   1.771 1.936          
B1B95 -1.623 1.551 1.551 1.620 1.591 1.518 2.117 1.869 1.869 1.550   1.856 2.039   2.235     2.039
B3LYP -1.522 1.685 1.685 1.748 1.649 1.649 2.291 2.035 2.035 1.701 2.188 2.005 2.140 2.183 2.331 2.276 2.272 2.140
B3LYPultrafine         1.649                     2.276    
B3PW91 -1.417 1.778 1.778 1.846 1.741 1.741 2.305 2.082 2.082 1.777                
mPW1PW91 -1.395 1.808 1.787 1.859 1.767 1.767 2.330 2.099 2.079 1.781   2.067 2.173         2.173
M06-2X         1.630                          
PBEPBE -1.673 1.610 1.610 1.668 1.584 1.584 2.241 1.967 1.967 1.622   1.938 2.076         2.076
PBE1PBE         1.718                          
HSEh1PBE         1.710                          
TPSSh             2.243                      
Moller Plesset perturbation MP2 -2.843 0.966 0.966 1.242 1.305 1.305 2.001 1.707 1.707 1.444 1.792 1.649 1.871 1.946 2.090 2.064 2.065 1.871
MP2=FULL -2.845 0.967 0.967 1.243 1.306 1.306 1.999 1.711 1.711 1.442   1.651 1.875 1.951   2.060 2.067  
MP3         1.534                          
MP3=FULL         1.530   2.125                      
MP4   0.135     1.088       1.573       1.782          
B2PLYP         1.455                          
Configuration interaction CID   1.378 1.378 1.544 1.505     1.861                    
CISD   1.376 1.376 1.514 1.490     1.857                    
Quadratic configuration interaction QCISD   0.864 0.864 1.046 1.237 1.237 1.907 1.689 1.689 1.456   1.586 1.903         1.903
QCISD(T)         1.573             1.927 2.005   2.274 2.177    
Coupled Cluster CCD   1.334 1.334 1.511 1.491 1.491 2.112 1.861 1.861 1.618   1.829 2.007   2.204 2.165    
CCSD         1.494                          
CCSD(T)                       1.787 1.990   2.185 2.162   1.990
CCSD(T)=FULL         1.434                          

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 2.261 2.120 2.267 2.099 2.203 1.773
density functional B3LYP 2.287 2.195 2.305 2.203 2.236 1.952
Moller Plesset perturbation MP2 1.822 1.908 1.868 1.929 1.711 1.565
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.