To create a unified set of molecules that were tautomerized in both toolkits, we merged the tautomerized molecules by each toolkit based on their CHEMBL ID. molecules with NRotB more than one. The idea was to avoid complexity associated with NRotB for conformer generations and quantum chemical calculations. To apply quantum chemical methods that balance accuracy and computational efficiency with reasonably sized basis sets, molecules containing bromine (Br) were excluded from further analysis. Iodine (I) was also excluded due to the necessity for relativistic effects consideration . Additionally, molecules with undefined stereochemistry or charge were not included in the calculations.