ative. This implies a stronger effect of substitutions on sites A and B as compared to sites C and D. Furthermore, we see a flipping of the building blocks from the red zone to the green zone, and vice versa, after the first two reaction steps. With this result, we infer two things: 1) we cannot select a single set of the strongest correlated building blocks to construct a catalyst that will yield superior performance across all reaction steps, and 2) the selection of the best building blocks for designing a catalyst should instead be based on the rate determining step(s) in the reaction mechanism.