Reply to comment on ‘The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations’

Based on a recent re-evaluation of the O–H bond dissociation enthalpy (BDE) of phenol by Mulder et al. as 86.7 ± 0.7 kcal/mol, Di Labio and Mulder put under dispute the reliability of basis-set extrapolated coupled cluster calculations with single and double excitations (CCSD) for predicting the gas-phase BDEs of phenol and cathecol. Here, we stress again that our results support the experimental values for phenol recommended by Santos and Simões (88.7 kcal/mol) and by DeTuri and Erwin (90.1 ± 3.1 kcal/mol). We also verified that perturbative inclusion of triple excitations do not change our previous conclusions. We provide further elements that indicate why the recommended value of Mulder et al. for the phenol O–H BDE is not a definitive reference value.