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XVII.C.1.

Calculated Ionization Energy for CH3 (Methyl radical)

Experimental Ionization Energy is 9.84 ± 0.01 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
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   9.132     9.010 9.044           9.039   9.044 9.039
density functional LSDA 9.201 10.381 10.381 10.357 10.355 10.496 10.487 10.500 10.374   10.417 10.527 10.511   10.527
B1B95   9.724     9.676 9.778           9.786     9.786
B3LYP   9.834     9.788 9.910       9.933   9.932   9.946 9.932
PBEPBE   9.893     9.867 9.999           10.017     10.017
Moller Plesset perturbation MP2FC   9.357     9.397 9.553       9.597   9.737   9.770 9.737
MP2FU   9.358     9.403 9.560                  
B2PLYP           9.714                  
Coupled Cluster CCSD(T)         9.403 9.554           9.750     9.750
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.