xTB_dataset

xTB dataset containing 23327 reactions.In the csv file of this dataset:<br>- The ID code of the reaction that enables to group together the reactions with the same reactants<br>- The R number of the reaction<br>- The fully mapped smiles code of the reaction<br>- The activation free energy of the reaction (G(TS) = G(TS) - G(monomer 1) - G(monomer 2))<br>- 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:<br>- Geometry of the monomers- Geometry of the pre-reactive complex<br>- Geometry of the transition state- Geometry of the product