With the path scoring function the activation energy could be calculated for 50 out of 52 molecules and the path-scoring energy is shown again ∆G •, ‡ in Figure . Here, the calculation of the path-scoring energy failed for two molecules because the pre-optimisation does not converge to the correct intermediate. Again, a strong linear correlation between the path-scoring energy and ∆G •, ‡ is shown in Figure with a Pearson correlation coefficient of 0.94 and a Spearman rank correlation coefficient of 0.97.