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Calculated Ionization Energy for AlH (aluminum monohydride)

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Please note! These calculated ionizataion 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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Ionization Energies in eV
Methods with predefined basis sets
composite G4 8.423

Ionization Energies 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     7.207           7.222       7.229
density functional BLYP     8.051                    
B3LYP                 8.228        
B3LYPultrafine                       8.233  
M06-2X   8.071 8.096                    
PBE1PBE     8.110                    
HSEh1PBE 8.050   8.110 8.115             8.120    
TPSSh     8.104 8.109     8.104       8.105    
wB97X-D   8.147 8.224 8.228   8.229     8.221 8.228 8.233 8.231  
B97D3 8.166   8.187 8.189   8.192   8.194 8.183   8.191 8.189  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2     7.739   7.773       7.853        
MP3=FULL     7.899 7.970                  
MP4                     8.250    
B2PLYP     8.014               8.121    
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

Ionization Energies 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                 7.236
density functional B3LYP                 8.238
PBEPBE                 8.128
Moller Plesset perturbation MP2                 8.022
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.