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XVII.C.1.

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
semi-empirical PM6  

Ionization Energies in eV
Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF       8.681  
density functional SVWN 48256.808 48484.491 48486.797    
B3LYP       9.517  
M06-2X   48544.212      
PBE1PBE   8.794      
HSEh1PBE   48538.113      
TPSSh     48545.650    
Moller Plesset perturbation MP2       8.842  
MP3=FULL   48510.550 48512.914    
B2PLYP   48535.901     48548.113
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.