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Calculated Ionization Energy for C7H7 (cycloheptatrienyl radical)

20 09 09 14 00
Experimental Ionization Energy is 6.28 ± 0.02 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
6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                 5.863
density functional BLYP 5.646                
TPSSh 5.880                
B97D3 5.791 6.016   6.009 6.071 6.039 6.029 6.063  
6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 4.444   4.697            
MP3=FULL 4.853 5.111              
B2PLYP 5.559           5.922    
6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 5.862
density functional PBEPBE                 6.150
Moller Plesset perturbation MP2                 4.946
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.