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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.
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Ionization Energies in eV
Methods with predefined basis sets

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF                 8.842 8.759      
density functional BLYP     9.622                    
B3LYP             9.822   10.184 10.139     10.163
M06-2X   10.240 9.916                    
PBEPBE                   10.069      
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 10.001   9.936   10.007       9.943 10.000
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     9.783   9.956       10.132 10.270      
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.