To further refine the energies obtained from the SMD/M06-2X /BS1 calculations, we carried out single-point energy calculations using the M06-2X functional method for all the structures with a larger basis set (BS2). BS2 utilizes def2-TZVP basis set on all atoms. Tight convergence criterion was also employed to increase the accuracy of the single point calculations. All thermodynamic data were calculated at the standard state (298.15 K and 1 atm).