After the conformational search, all conformers are optimized to either a minimum or a transition state using Gaussian 16 Rev. A.03 with the ωB97X-D 16 /def2-SVP and SMD (water) solvation model. If all calculations are completed successfully and with the correct number of imaginary frequencies, the lowest energy conformers are selected for calculating the reaction barrier. energy barriers are corrected using the quasi-harmonic correction to the entropy implemented in GoodVibes by setting frequencies below 100 cm -1 to 100cm -1 . Any reactions that encounter errors are flagged for manual review. A schematic workflow of run.py is shown in Figure . Calculations were run on the VSC3 system at TU Wien using dual Intel Xeon E5-2660v2 nodes with 20 CPU cores in total.