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A detailed theoretical study on the reaction mechanisms for the formations of H2O2 + 3O2 from the self‐reaction of HO2 radicals under the effect of NH3, H3N···H2O, and H2SO4 catalysts was performed using the CCSD(T)/CBS//M06‐2X/aug‐cc‐pVTZ method. The rate constant was computed using canonical variational transition state theory (CVT) with small curvature tunneling (SCT). Our results indicate that...
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