The missing long-range correlation effects in DFT calculations are accounted for by applying the Grimme D3 dispersion correction in both PBE and PBE0 calculations. Hereafter, we use PBE and PBE0 to refer to dispersion-corrected PBE-D3 and PBE0-D3 calculations. To correct for the basis set superposition error (BSSE) present in GTO calculations, we used the geometrical counterpoise (gCP) correction with automatic parameter setup in all GTO calculations.