return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for Li2 (Lithium diatomic)

18 06 04 13 53
Experimental Electron Affinity is 0.437 ± 0.009 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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.604

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     0.301           0.094       0.472 0.504
density functional LSDA                         0.814  
BLYP     0.126                      
B1B95                         0.314  
B3LYP                 0.273       0.405  
B3LYPultrafine                       0.446    
mPW1PW91                         0.524  
M06-2X   0.172 0.073                      
PBEPBE                         0.507  
PBE1PBE     0.372                      
HSEh1PBE 0.490   0.363               0.506      
TPSSh     0.409 0.536     0.418       0.539      
wB97X-D   0.303 0.207 0.359   0.320     0.223 0.359 0.333 0.363    
B97D3 0.534   0.429 0.603   0.557   0.602 0.445   0.549 0.606    
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     0.064   0.226       0.002       0.208  
MP2=FULL                         0.196  
MP3=FULL     0.011 0.191                    
MP4                     0.175      
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                         0.377  
Coupled Cluster CCSD(T)                         0.388  
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                 0.318
density functional B3LYP                 0.301
PBEPBE                 0.416
Moller Plesset perturbation MP2                 0.126
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.