where r ij (t) is an interatomic distance in a particular moment t, whereas d αβ is a typical bond distance between two atomic species. Note, that d αβ does not particularly correspond to the experimentally measured bond distance and should be viewed as a fine-tuned computational parameter. The d αβ for each kind of interatomic distances are reported in Table A critical aspect of defining the path collective coordinates s and z is selecting the set of atoms for which C iβ (t) will accurately describe the reaction progress. If the set is too small, it may not capture the entire reaction mechanism, while an overly large set may introduce excessive noise and lead to inefficient sampling of the reaction space.