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Calculated Electron Affininty for SeS (Selenium monosulfide)

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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 G3B3 2.491
G4 2.479

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     0.847           0.992       1.052
density functional BLYP     1.177                    
B3LYP                 1.699        
B3LYPultrafine                       2.756  
M06-2X   1.324 1.602                    
PBE1PBE     1.451                    
HSEh1PBE 1.731   1.441 1.769             1.594    
TPSSh     1.429 1.746     1.329       1.580    
wB97X-D   1.350 1.518 1.837   1.793     1.707 1.837 1.659 1.805  
B97D3 1.420   1.253 1.659   1.608   1.641 1.515   1.478 1.656  
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     0.974   1.291       1.192        
MP3=FULL     1.024 1.383                  
B2PLYP     1.236               1.517    
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                 0.881
density functional B3LYP                 1.631
PBEPBE                 1.487
Moller Plesset perturbation MP2                 1.432
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.