was an appropriate alternative. Calculating ∆G requires only the optimization of minima structures and is therefore computationally cheaper. Such an approach is well grounded in studies of catalytic reactivity, where the thermodynamics of an elementary step is used to quantitatively assess the kinetic feasibility, formalized by the Evans-Polanyi principle and linear (free) energy relationships (LFERs). To ensure that this assumption holds, we optimized transition state structures for a subset of 34