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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