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Calculated Ionization Energy for C7H7 (cycloheptatrienyl radical)

Experimental Ionization Energy is 0.39 ± 0.043 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               6.368      
density functional SVWN               6.738      
BLYP     5.646                
B3LYP             5.904 6.162     6.168
M06-2X   6.003                  
TPSSh     5.880 6.069     5.887     6.087  
wB97X-D   5.986 5.948 6.143   6.159   6.159 6.143 6.150 6.160
B97D3 5.853   5.791     6.009         6.063
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     4.444   4.697     4.832      
MP3=FULL     4.853 5.111              
B2PLYP                   5.922  
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.