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Calculated Electron Affininty for Al2 (Aluminum diatomic)

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Experimental Electron Affinity is 1.46 ± 0.06 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 1.140

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     1.131           0.717       1.195
ROHF     -0.199                    
density functional BLYP     1.119                    
B3LYP                 1.220        
B3LYPultrafine                       0.882  
M06-2X   1.280 1.338                    
PBE1PBE     1.439                    
HSEh1PBE 1.923   1.924 1.997             1.938    
TPSSh     1.480 1.549     1.443       1.444    
wB97X-D   1.498 1.489 1.572   1.495     1.479 1.572 1.462 1.551  
B97D3 1.418   1.226 1.335   1.356   1.412 1.220   1.321 1.418  
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     1.187   1.227       1.140        
MP3=FULL     1.180 1.325                  
B2PLYP     1.519               1.294    
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                 1.055
density functional B3LYP                 1.325
PBEPBE                 1.374
Moller Plesset perturbation MP2                 1.402
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.