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Calculated Electron Affininty for BeS (beryllium sulfide)

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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 2.396

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 daug-cc-pVTZ
hartree fock HF     2.029           2.248       2.319
density functional BLYP     1.739                    
B3LYP                 2.317        
B3LYPultrafine                       2.415  
M06-2X   2.043 2.003                    
PBE1PBE     2.113                    
HSEh1PBE 2.247   2.098 2.453             2.344    
TPSSh     2.082 2.415     2.062       2.315    
wB97X-D   2.072 2.020 2.374   2.312     2.292 2.374 2.257 2.352  
B97D3 1.915   1.781 2.171   2.111   2.154 2.071   2.067 2.172  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2     1.715   2.100       2.017        
MP3=FULL     1.789 2.179                  
MP4                     2.113    
B2PLYP     1.823               2.164    
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 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                 2.202
density functional B3LYP                 2.271
PBEPBE                 2.217
Moller Plesset perturbation MP2                 2.137
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.