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Calculated Electron Affininty for AlCl (Aluminum monochloride)

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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 0.155

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     -0.367           -0.361         -0.149
density functional BLYP     -0.221                      
B3LYP                 0.006          
B3LYPultrafine                       0.275    
M06-2X   -0.257 -0.153                      
PBE1PBE     0.062                      
HSEh1PBE 0.279   0.055               0.066      
TPSSh     0.087 0.289     0.040       0.096      
wB97X-D   -0.059 -0.016 0.200   0.136     0.012 0.200 -0.009 0.191    
B97D3 0.100   -0.097 0.157   0.081   0.116 -0.061   -0.065 0.189    
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     -0.444   -0.273       -0.399          
MP2=FULL                         -0.260  
MP3=FULL     -0.451 -0.184                    
B2PLYP     -0.243               -0.142      
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                 -0.384
density functional B3LYP                 -0.050
PBEPBE                 -0.005
Moller Plesset perturbation MP2                 -0.233
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.