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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
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF                 11.895 11.865      
density functional BLYP     11.887                    
B3LYP             11.782   11.869 11.843     11.857
M06-2X   11.946                      
PBEPBE                   11.692      
HSEh1PBE 11.990   12.054                 11.779  
TPSSh     11.967                    
wB97X-D   12.010 12.026 11.707   11.789     11.781   11.707 11.761 11.768
B97D3 11.878   11.924 11.621   11.726   11.701       11.704 11.721
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     12.117   12.119       11.816 11.785      
MP3=FULL     12.088 11.765                  
B2PLYP                       11.770  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 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.