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Calculated Ionization Energy for ZnF (Zinc monofluoride)

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** TZVP cc-pVDZ aug-cc-pVTZ
hartree fock HF   8.344     8.681    
density functional SVWN         10.025    
B3LYP         9.517    
PBE1PBE   8.794          
wB97X-D     48547.559   48554.927 48555.824  
B97D3 48339.857 48567.411   48572.201     48578.459
3-21G 6-31G* 6-31+G** 6-311G** TZVP cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2         8.842    
3-21G 6-31G* 6-31+G** 6-311G** TZVP cc-pVDZ 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.