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XVII.C.1.

Calculated Ionization Energy for HeH (Helium hydride)

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
6-31G* 6-31+G** TZVP cc-pVTZ
density functional B3LYP     11.869  
Moller Plesset perturbation MP2     11.816  
MP3=FULL 12.088 11.765    
B2PLYP       11.770
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.