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Calculated Electron Affininty for LiH (Lithium Hydride)

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Experimental Electron Affinity is 0.342 ± 0.012 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 0.406

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     -0.078           -0.412       0.125 0.280
density functional LSDA                         0.647  
BLYP     -0.014                      
B1B95                         0.147  
B3LYP                 -0.137       0.289  
B3LYPultrafine                       0.441    
mPW1PW91                         0.315  
M06-2X   0.023 -0.089         0.276            
PBEPBE                         0.310  
PBE1PBE     0.147                      
HSEh1PBE 0.274   0.140 0.428             0.302      
TPSSh     0.097 0.369     0.091       0.258      
wB97X-D   0.169 0.032 0.320   0.236     -0.292 0.320 0.219 0.361    
B97D3 0.069   -0.071 0.250   0.125   0.270 -0.294   0.108 0.270   0.374
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     -0.075   0.154       -0.415       0.156  
MP2=FULL                       0.301 0.153  
MP3=FULL     -0.069 0.249                    
MP4                     0.174      
B2PLYP     -0.026               0.171      
B2PLYP=FULLultrafine     -0.025             0.139        
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                         0.173  
Coupled Cluster CCSD(T)                         0.181  
CCSD(T)=FULL                         0.178  
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                 -0.096
density functional B3LYP                 0.096
PBEPBE                 0.118
Moller Plesset perturbation MP2                 -0.070
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.