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XVII.C.1.

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
semi-empirical PM6  
composite G4 10.383

Ionization Energies in eV
Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF   10.687   10.626    
density functional SVWN 11.166   11.368      
B3LYP       10.793    
B3LYPultrafine           10.336
M06-2X   10.693        
PBE1PBE   10.766        
HSEh1PBE   11.098        
TPSSh     10.289      
Moller Plesset perturbation MP2       11.356    
MP3=FULL   10.067 10.285      
B2PLYP   11.176     10.297  
Coupled Cluster CCSD(T)=FULL   10.275        
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.