(PCM) approach (hereinafter referred to as L1 level of theory). The characterization of optimized structures (at 298.15K and 1atm.) confirmed all minima have no imaginary frequencies Electronic and solvation energies were further refined by single-point calculations at the M06-2X/6-311++G(3df,2p)/PCM(ethanol) level of theory (hereinafter referred to as L2 level of theory). Final free energies reported in this study also take into account the free energy change associated with moving from a standard-state gas phase of 1 atm of pressure to gas-phase state with specific concentrations (∆G •/ * ). Then, the total Gibbs energy (G) is given by: