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XVII.C.1.

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
TZVP
hartree fock HF 6.368
density functional B3LYP 6.162
Moller Plesset perturbation MP2FC 4.832
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.