where 𝐸 W ‡ and 𝐸 X ‡ are the electronic energies of α-TS and β-TS, respectively (Figure ). The temperature was set to be 333.15 K. Then, the 𝜉 W were differentiated with respect to the electronic and steric parameters (see SI for the detailed formulation), and optimization of these parameters based on the CG method was performed. Again, the α selectivity corrected by the range confining penalty function (P) was used as the objective function, and the optimization was terminated when this value exceeded 99%. As a result, the calculation was terminated after 17 iterations, and the initial and resulting ovoids were depicted in Figure (right). While b1 parameter slightly increased (2.050 Å), b2 and c2 parameters decreased (1.377 Å and 2.707 Å, respectively), resulting in a thinner and shorter ovoid than the initial one.