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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for CH3Cl (Methyl chloride)
Experimental Ionization Energy is 11.26 ± 0.03 eVPlease 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.
Ionization Energies in eV
Ionization Energies in eV
6-31G* | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|
density functional | M06-2X | 11.397 | |||||
B97D3 | 11.437 | ||||||
Moller Plesset perturbation | B2PLYP=FULLultrafine | 10.956 | 9.895 | 9.347 | 9.359 | ||
6-31G* | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |