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Calculated Electron Affininty for LiBr (Lithium Bromide)

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Experimental Electron Affinity is 0.66 ± 0.04 eV
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.
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Electron Affinities in eV
Methods with predefined basis sets
composite G3B3 0.755
G4 0.757

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     0.328           0.162       0.599
density functional BLYP     0.337                    
B3LYP                 0.451        
B3LYPultrafine                       0.764  
M06-2X   0.371 0.337         0.592          
PBE1PBE     0.512                    
HSEh1PBE 0.628   0.504 0.780             0.653    
TPSSh     0.461 0.714     0.431       0.588    
wB97X-D   0.422 0.393 0.684   0.590     0.273 -65.784 0.573 0.669  
B97D3 0.382   0.245 0.567   0.433   0.550 0.149   0.418 0.550  
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     0.353   0.539       0.208        
MP3=FULL     0.353 0.642                  
B2PLYP     0.366               0.545    
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                 0.410
density functional B3LYP                 0.583
PBEPBE                 0.584
Moller Plesset perturbation MP2                 0.461
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.