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Calculated Ionization Energy for CF3CN (Acetonitrile, trifluoro-)

Experimental Ionization Energy is 13.93 ± 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
6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF           12.424 12.244      
density functional B3LYP           13.694 13.566      
PBE1PBE 13.275                  
HSEh1PBE   13.543             13.446  
TPSSh       12.939            
wB97X-D 13.381 13.630           13.630 13.499 13.528
B97D3         13.175          
6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 13.930   14.132     14.224 14.272      
B2PLYP 13.407                  
6-31G* 6-31+G** 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.