One dimensional (1D) potential energy curves (PECs) to identify energetic changes during fluorination of the substrate radical and the corresponding putative transition state were also carried out in TeraChem. The structures along the reaction coordinate, which was chosen to be the distance between the carbon radical of the substrate and the fluoride of catalyst (C•••F), were generated by molSimplify , which uses OpenBabel 126-127 as a backend, in intervals of 1.50 Å. Constrained optimizations in the presence of an implicit solvent (ε = 30.4) at B3LYP-D3/LACVP* level of theory were carried out for these structures where the heavy atoms of the catalyst and the carbon radical of the substrate were constrained, while the rest of the system was allowed to relax.