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The reaction of ClO radicals with H2O2 has been investigated by ab initio molecular orbital theory with a variety of basis sets and levels of correlation. At the QCISD(T)/6-311 + + G(2df,2p) level of theory the heat of reaction for ClO + H2O2 is -8·4 ± 2 kcal mol-1 and the classical barrier height is 7·6 ± 2 kcal mol-1.
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