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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
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               12.424      
density functional SVWN 13.617   13.632 14.034       14.104      
BLYP     12.663                
B3LYP               13.694      
M06-2X   13.564                  
PBE1PBE     13.275                
HSEh1PBE       13.543           13.446  
TPSSh             12.939        
wB97X-D   13.846 13.381 13.630         13.630 13.499 13.528
B97D3 13.010   12.832     13.096          
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     13.930   14.132     14.224      
B2PLYP     13.407                
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.