Thermochemical stability of the HO2–HOCl complex

The Van der Waals complex between hydroperoxy radical (HO2) and hypochlorous acid (HOCl) has been studied using the B3LYP density functional theory method, the second-order Moller–Plessett level of theory, as well as the coupled-cluster method (CCSD(T)) with basis sets as large as 6-311++G(3df, 3pd). Our calculations show stabilization energies for HO2–HOCl of 4.83, 5.03, 4.64, and 5.28 kcal/mol at the B3LYP/6-311++G(3df, 3pd), MP2/6-311++G(3df, 3pd), CCSD(T)/6-311++G(3df, 3pd) and G2 levels of theory, respectively.