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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 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   2.081 2.074 1.978
density functional LSDA -1.288 2.015 2.015 2.064 1.977 1.977 2.633 2.399 2.399 2.030   2.346 2.502   2.669     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            
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   2.276 2.272 2.140
B3LYPultrafine         1.649                          
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     2.173         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
HSEh1PBE         1.710                          
Moller Plesset perturbation MP2FC -2.843 0.966 0.966 1.242 1.305 1.305 2.001 1.707 1.707 1.444 1.791 1.649 1.871 1.946 2.090 2.064 2.065 1.871
MP2FU   0.967     1.306 1.306 1.999 1.711 1.711         1.951        
MP3         1.534                          
MP4         1.088               1.782          
B2PLYP         1.455   2.110                      
Configuration interaction CID         1.505     1.861                    
CISD         1.490                          
Quadratic configuration interaction QCISD   0.864     1.237 1.237 1.907 1.689 1.689     1.586 1.903         1.903
QCISD(T)         1.573                          
Coupled Cluster CCD         1.491     1.861       1.829            
CCSD         1.494                          
CCSD(T)                       1.787 1.990   2.185 2.162   1.990
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 MP2FC 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.