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Calculated Electron Affininty for LiF (lithium fluoride)

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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 0.464

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     -0.100           -0.243       0.159 0.323
density functional LSDA                         0.651  
BLYP     -0.035                      
B1B95                         0.222  
B3LYP                 0.044       0.315  
B3LYPultrafine                       0.497    
mPW1PW91                         0.326  
M06-2X   -0.039 -0.105         0.286            
PBEPBE                         0.321  
PBE1PBE     0.107                      
HSEh1PBE 0.192   0.097 0.523             0.313      
TPSSh     0.077 0.463     0.075       0.254      
wB97X-D   0.040 -0.039 0.419   0.198     -0.193 0.526 0.224 0.401    
B97D3 -0.011   -0.132 0.350   0.073   0.310 -0.306   0.096 0.317    
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     -0.107   0.134       -0.225       0.180  
MP2=FULL                       0.352    
MP3=FULL     -0.089 0.357                    
MP4                     0.189      
B2PLYP     -0.053               0.198      
B2PLYP=FULLultrafine     -0.054             0.155 0.197      
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                         0.193  
Coupled Cluster CCSD(T)                         0.197  
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                 0.010
density functional B3LYP                 0.205
PBEPBE                 0.217
Moller Plesset perturbation MP2                 0.042
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.