A State-Specific PCM–DFT method to include dynamic solvent effectsin the calculation of ionization energies: Application to DNA bases
Résumé
A State-Specific PCM–DFT method taking into account dynamical solvent effects in the calculation ofionization energies (IEs) is reported. Mono-methylated nucleobases, representative of DNA blocks, areused as a test case. The accuracy of several functionals is tested, the M05-2X functional providing themost consistent performance. The inclusion of some molecules of the first hydration shell does not sig-nificantly affect the computed IE. The obtained vertical and adiabatic IEs are in good agreement with theavailable experimental and computational results, supporting the reliability of our method, enabling thecalculation of first and upper ionization energies by using a single approach.