Performance of an integrated approach for prediction of bond dissociation enthalpies of phenols extracted from ginger and tea

► The ONIOM((RO)B3LYP/6-311++G(2df,2p):PM6) produces accurate BDE(O-H)s of phenols. ► The deviation of calculated BDE(O-H) values from experiment is ±1-2 kcal/mol. ► BDE(O-H) of curcuminoids and flavanoids extracted from ginger and tea are evaluated. ► BDE(O-H) value of enol curcumin is predicted to be 83.3 ± 2.0 kcal/mol. ► BDE(O-H) value of epigallocatechin gallate is estimated as 76.0 ± 2.0 kcal/mol.