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Calculated Ionization Energy for C3H7 (Isopropyl radical)

Experimental Ionization Energy is 7.37 ± 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.
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Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies in eV
Methods with standard basis sets
3-21G* 6-31+G** 6-311+G(3df,2p) Def2TZVPP
density functional B3LYP       7.905
M06-2X 7.765      
PBEPBE       7.697
B97D3   7.753 7.230  
3-21G* 6-31+G** 6-311+G(3df,2p) Def2TZVPP
Moller Plesset perturbation MP2       7.568
3-21G* 6-31+G** 6-311+G(3df,2p) Def2TZVPP
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.