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Calculated Ionization Energy for C2F4 (Tetrafluoroethylene)

Experimental Ionization Energy is 10.14 ± 0.07 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
semi-empirical PM6  

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF               15.086      
density functional SVWN 13.238   14.110 14.564       14.782      
BLYP     9.096                
B3LYP               14.156      
M06-2X   9.700                  
PBE1PBE     13.885                
HSEh1PBE 13.138     14.213           14.248  
TPSSh             9.154        
wB97X-D   10.082 9.496 9.930   9.748   9.866 9.930 9.625 9.711
B97D3 9.640   9.208     9.500         9.563
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     9.529   9.659     14.531      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.