Next, we benchmark the performance of the three barrier scoring functions on a set of 100 molecules sampled from a GA run over a range of ts scoring energies of -40 to 20 kcal • mol -1 . The relative standard activation free energy is calculated for 52 of the molecules, for the other 48 molecules either the structure of TS3, the catalyst or both could not be successfully located (42, 9 and 3 times respectively). Correlation between the relative standard activation free energy (B3LYP-D3/6-31+G(d,p)(SMD)) and the activation energy calculated using the ts scoring function for 52 molecules Figure shows a strong linear correlation between the ts scoring energy and ∆G •, ‡ with a Pearson correlation coefficient of 0.96. In the GA, the scoring function is used to rank the molecules and their fitness is derived from their rank within the population. The Spearman rank correlation coefficient of 0.98 indicates that the molecules are successfully ranked according to their ∆G •, ‡ by the ts scoring function.