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