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Note
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The geometries of reactant and products were obtained at the level of the hybrid density functional theory, B3LYP/6-311G(d,p); the energies were further refined by the coupled cluster CCSD(T)/cc-pVTZ with B3LYP/6-311G(d,p) zero-point energy corrections. The CC bond dissociation energy was estimated from the difference between them. Ab initio calculations are based on the GAUSSIAN98 programs.
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