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Release 19April 2018
NIST Standard Reference Database 101
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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) 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 -1.506 1.687 1.687 1.752 1.581 1.581 2.095 1.896 1.896 1.623   2.034 2.000 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
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 2.161 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     1.711   1.630                              
PBEPBE -1.673 1.610 1.610 1.668 1.584 1.584 2.241 1.967 1.967 1.622     2.104 1.938 2.076         2.076
PBE1PBE         1.718                              
HSEh1PBE   1.750     1.710                   2.149          
TPSSh         1.690   2.243     1.718         2.112          
wB97X-D     1.652   1.591   2.153   1.932     2.086   2.153 2.021     2.148    
B97D3   1.465     1.416   1.989   1.794   1.977       1.881     1.990    
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 -2.843 0.966 0.966 1.242 1.305 1.305 2.001 1.707 1.707 1.444   1.792 1.901 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                        
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   0.864 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                              
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         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.