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Calculated Electron Affininty for BeO (beryllium oxide)

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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
composite G4 2.344

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     1.581           2.034       1.978 2.081
density functional LSDA                         2.502  
BLYP     1.392                      
B1B95                         2.039  
B3LYP                 2.188       2.140  
B3LYPultrafine                       2.276    
mPW1PW91                         2.173  
M06-2X   1.711 1.630                      
PBEPBE                         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 1.901   1.881 1.990    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     1.305   1.707       1.792       1.871  
MP2=FULL                       2.060    
MP3=FULL     1.530 2.125                    
MP4                     1.782      
B2PLYP     1.455                      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                         1.903  
Coupled Cluster CCSD(T)                         1.990  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 2.000
density functional B3LYP                 2.161
PBEPBE                 2.104
Moller Plesset perturbation MP2                 1.901
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.