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Calculated Ionization Energy for AlH3 (aluminum trihydride)

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.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies in eV
Methods with standard basis sets
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF             10.626 9.431      
density functional B3LYPultrafine                     10.336
M06-2X 10.384                    
HSEh1PBE   11.098 11.090             11.066  
TPSSh   10.297 10.289     10.237          
wB97X-D 10.467 10.422 10.416   10.467   10.460   10.683 10.451 10.374
B97D3                     10.355
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   10.802   10.836       10.271      
MP2=FULL                     11.314
MP3=FULL     10.285                
B2PLYP   11.176               10.297  
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.