Figure shows a flowchart of the automated procedure for locating transition states (TSs). The reactant and product structures with same atomic ordering are required as input. The procedure starts with an RMSD-PP path search run with respective k pull and k push values of -0.02 and 0.01 E h and an α of 0.6 1/a 0 (parameter set 1, Table ). In addition to this run, two additional runs are performed where the k pull and k push values are multiplied by 1.5 and 2.25. The number of optimization steps used to refine the GFN2-xTB path is fixed to 3 in all runs. A run is deemed successful if the root mean square deviation (RMSD) of the end structure compared to the product structure is less than 0.3 Bohr and the reaction path with the smallest absolute values of k pull and k push are selected. If the reaction does not complete, the setup for the path search is changed: the last structure of the run is saved and used as product structure in the next run while the product structure is used as reactant structure (trial 2, parameter set 1, Table ). The same procedure is then repeated for trials 3-4 and 5 (Table ) until completion is achieved. If all five attempts fail, then the entire procedure is repeated with an electronic temperature of 6000 K (increased from 300 K). If the reaction again fails to complete then the method is deemed to fail for the reaction, although we did not observe this for the reactions considered in this paper. We also test a slightly different parameter set (parameter set 2, Table ), where k push is lowered to 0.008 E h for the first try.