Barrier estimates and transition state (TS) guess structures are based on the RMSD-PP procedure by Grimme and is described in detail in and . Instead of embedding the reactant and product structures from the SMILES saved during the product generation as done in , we use the optimized structures from the meta-MD procedure as input to the RMSD-PP procedure. For the barrier estimate, the RMSD-PP is run five times, and the lowest barrier estimate is used, as described in , except two of the five runs are done starting the procedure from product → reactant instead of reactant → product. If available, different conformers of the reactant and product is used in each of the five runs. If the reaction is found in five or more of the 100 meta-MD runs, the reactant/product structures are extracted from a different meta-MD simulation in each of the five RMSD-PP calculations. If the reaction is found four times during the meta-MD simulations, two of the RMSD-PP calculations use reactant/product structures from the same meta-MD simulation, while the remaining three RMSD-PP calculations use reactant/product structures from three different runs and so on for cases where the reaction is found three, two or one time during the 100 meta-MD runs. For the computation of reaction energies and barriers we need energies of the reactant and products. The lowest energy structure encountered for each molecule (each unique canonical SMILES) during the geometry optimizations that follow the meta-MD runs is used.