DFT_dataset (with logs; M06-2X/def2-TZVP)
<p dir="ltr">DFT dataset containing 1582 reactions.</p><p dir="ltr">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>- Th...
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2025
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| Summary: | <p dir="ltr">DFT dataset containing 1582 reactions.</p><p dir="ltr">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))</p><p dir="ltr">- All the energies are given in kcal/mol and were calculated at the M06-2X/def2-TZVP level.</p><p dir="ltr">In each reaction subdirectory:<br>- Geometry of the monomers</p><p dir="ltr">- Geometry of the pre-reactive complex at xTB level <br>- Geometry of the transition state and log file</p><p dir="ltr">- Geometry of the product and log file</p> |
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