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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
6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF     6.368  
density functional B3LYP     6.162  
TPSSh   6.069    
Moller Plesset perturbation MP2     4.832  
MP3=FULL 4.853 5.111    
B2PLYP       5.922
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.