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Calculated Electron Affininty for LiCl (lithium chloride)

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Experimental Electron Affinity is 0.593 ± 0.01 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 G4 0.677

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     -0.809           0.074         0.533
density functional BLYP     0.355                      
B3LYP                 0.354          
B3LYPultrafine                       0.702    
M06-2X   0.421 0.328                      
PBE1PBE     0.524                      
HSEh1PBE 0.672   0.515 0.743             0.564      
TPSSh     0.465 0.676     0.402       0.501      
wB97X-D   0.505 0.403 0.646   0.563     0.163 0.068 0.484 0.605    
B97D3 0.406   0.248 0.542   0.412   0.491 0.030   0.332 0.493    
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     0.326   0.485       0.088          
MP2=FULL                         0.442  
MP3=FULL     0.333 0.573                    
B2PLYP     0.367               0.455      
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

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                 0.309
density functional B3LYP                 0.479
PBEPBE                 0.483
Moller Plesset perturbation MP2                 0.350
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.