We employed all-electron DFT calculations at the PBE/def2-SVP level of theory . Dispersion corrections due to van der Waals interactions were included with the DFT-D3(BJ) method . Solvent effects in water (=80.4) were comprised by the conductor-like polarizable continuum model (CPCM), where the solvent reaction field is described by apparent polarization charges on a cavity surface where the solute is placed .