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XVII.C.1.

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 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF       8.842  
density functional SVWN 10.687 10.543 10.848    
B3LYP       10.184  
M06-2X   9.916      
PBE1PBE   9.815      
HSEh1PBE   9.805      
TPSSh     9.978    
Moller Plesset perturbation MP2       10.132  
MP3     9.795    
MP3=FULL   9.740 10.036    
B2PLYP   9.769     10.076
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.