xTB_dataset

xTB dataset containing 23327 reactions. In the csv file of this dataset: - The ID code of the reaction that enables to group together the reactions with the same reactants - The R number of the reaction - The fully mapped smiles code of the reaction - The activation free energy of the reaction (G(TS) = G(TS) - G(monomer 1) - G(monomer 2)) - The reaction free energy (DrG = G(product) - G(monomer 1) - G(monomer 2)) - All the energies are given in kcal/mol and were calculated at the xTB level. In each reaction subdirectory: - Geometry of the monomers - Geometry of the pre-reactive complex - Geometry of the transition state - Geometry of the product