single point energy calculation is performed for the transition state to obtain total electronic energy ETS with the method of M062x functional, the basis set of def2tzvp, the dispersion correction based on the zero damping function. 𝐺 TS θ,IG is then calculated through 𝐺 TS θ,IG = 𝐺 TS θ,corr + 𝐸 TS . Next, the SMD model is carried out to obtain ∆𝐺 TS θ,solv , where the method of M052x functional and the basis set of 6-31G(d) are adopted in this step. Similar DFT tasks are performed for the reactants of amine, solvent, and CO2