Performance of the M06 family of functionals in prediction of the charge transfer transition energies of the naphthalene-TCNE and pyrene-TCNE molecular complexes

- CT bands and NMR chemical shifts of two prototype complexes were found by TDDFT/PCM.
- B3LYP cannot predict CT absorption bands for naphthalene-TCNE and pyrene-TCNE complexes.
- M06, M06-2X, M06-HF and M06-L predict two CT bands for the above complexes.
- M06-2X and M06-L predict CT excitation energies closest to experimental values.
- B3LYP and the M06 family predict 13C and 15N NMR chemical shifts almost equally.