Here, we will use the ketone selective reaction with Cat-B as an example and elaborate on the procedure for calculating the product percentage. We first considered the transition state theory (TST) and assumed the product percentages are controlled kinetically by TS1s and TS2s. The process of the calculation is illustrated with the Sankey diagram in Figure .B. The percentage populations via the TSs were computed from the ΔΔG ‡ . Only the low-energy TSs, whose combined population accounted for 99% of the Boltzmann distribution, were selected for the calculation. The final product percentage was determined by summing up the percentage populations of the pathways that contribute to each product. We found distinct mismatches between the experimental and calculated product percentages (Table ). TST predicts the aldehyde as the major product and contributes to more than 50% of the final product compositions.