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Calculated Ionization Energy for ZnH (Zinc monohydride)

20 09 09 14 00
Experimental Ionization Energy is 9.4 ± 0.1 eV
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* TZVP aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 7.138     7.307
density functional B3LYP 7.633      
TPSSh 7.430      
wB97X-D     7.770  
B97D3   7.624 7.738  
6-31G* TZVP aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 7.215      
6-31G* TZVP aug-cc-pVTZ daug-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.