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Calculated Electron Affininty for AlF (Aluminum monofluoride)

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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 -0.046

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     -1.040           -0.862       -0.238
density functional BLYP     -0.862                    
B3LYP                 -0.456        
B3LYPultrafine                       0.039  
M06-2X   -1.065 -0.822         -0.288          
PBE1PBE     -0.582                    
HSEh1PBE -0.712   -0.590 -0.074             -0.374    
TPSSh     -0.560 -0.073     -0.475       -0.340    
wB97X-D   -0.907 -0.695 -0.198   -0.500     -0.473 -0.355 -0.465 -0.088  
B97D3 -0.871   -0.756 -0.217   -0.555   -0.206 -0.538   -0.524 -0.073 0.221
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     -1.069   -0.846       -0.843        
MP3=FULL     -1.052 -0.495                  
MP4                     -0.605    
B2PLYP     -0.884               -0.599    
B2PLYP=FULLultrafine     -0.886             -0.773 -0.601    
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                 -0.840
density functional B3LYP                 -0.477
PBEPBE                 -0.409
Moller Plesset perturbation MP2                 -0.681
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.