Fig. 3. Linear scaling relationships amongst intermediates. Free energies (ΔG RRS) are relative to the catalytic resting state, as defined by eqn (2)–(6). Equations defining the liner scaling relationships (upper left) are used to create volcano plots (vide infra). No comparison between 1 and 3 is possible, since ΔG RRS(1) is, by definition, zero. Comparisons with 3 are equal to unity. Red points in (d) have been excluded from the data fitting equations based on Grubbs' statistical test for outliers. Note that equations derived from the linear scaling relationships appear to be independent of computational level (see ESI† for details).
