Our method for predicting the kinetically important elementary reactions is based on three steps (Figure ): the generation of possible single-step products which is based on meta-molecular dynamics (meta-MD) simulations followed by screening of the proposed products based on reaction energies and estimated barrier heights computed at the semiempirical (GFN2-xTB) level of theory followed by (3) validation at the DFT level of theory. In this study we use a cutoff of 40 kcal/mol when screening reaction energies and barrier estimates. Our approach to product generation is based on the meta-MD approach by Grimme which is a way of increasing the likelihood of a reaction occurring during an MD simulation by penalising to previously visited structures. This is done by adding additional terms to the energy and gradient that depend on the RMSD from previously visited structures during the current MD simulation or previous MD simulations (selected by the user). The additional energy terms depend on the hyper-parameters k push , α, and s and we use values that were optimised to promote unimolecular chemical reactions (k push = 0.05, α = 0.3, s = 0.8) along with an additional set found as part of this study (k push = 0.03, α = 0.7, s = 0.6). For the bimolecular reactions, we change the procedure a bit. Initial runs showed greatly increased run times compared to single-fragment reactants using the original parameters. To decrease run times we decrease s (which scales the size of the molecular cavity) by 0.02 every 5 ps as long as no reaction has occurred, thereby forcing the reactant molecules closer together.