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Calculated Ionization Energy for CH2CHF (Ethene, fluoro-)

Experimental Ionization Energy is 10.36 ± 0.01 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               8.842      
density functional SVWN 10.687   10.543 10.848       10.901      
BLYP     9.622                
B3LYP             9.822 10.184     10.163
M06-2X   9.916 9.916                
PBE1PBE     9.815                
HSEh1PBE 10.079   9.805 10.055           10.004  
TPSSh     9.722 9.978     9.686     9.929  
wB97X-D   10.125 9.841 10.084   10.039   10.093 10.084 10.011 10.052
B97D3 9.930   9.711     9.936         10.000
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     9.783   9.956     10.132      
MP3       9.795              
MP3=FULL     9.740 10.036              
B2PLYP     9.769             10.076  
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.