Nevertheless, given that in any case the more demanding higher-level optimizations are to be conducted subsequently, it is reasonable to do reaction exploration with PESmapping alongside CTY-TAD, as we did in this study, in order to obtain a wide range of possible reactions for a given system. PESmapping employs a randomization process for parameters and CVs used in a single exploration run and not all atom type combinations are currently utilized in CVs. For example, the addition of C -H bond formation and C -O bond break could generate a greater number of different reactions with the same amount of computational effort.