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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

Ionization Energies in eV
Methods with standard basis sets
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) Def2TZVPP cc-pVTZ aug-cc-pVTZ
density functional BLYP   5.646              
M06-2X 6.040                
PBEPBE             6.150    
wB97X-D                 6.160
B97D3   5.791 6.016   6.009 6.071   6.029 6.063
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) Def2TZVPP cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   4.444   4.697          
B2PLYP               5.922  
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) Def2TZVPP 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.