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Relative energetics for the transition state structure of 9, 9ts, structure 9 and the constrained structure of 10, structure 10f, relative to species 3. Relative enthalpies and free energies are give in kcal/mol for the gas phase and in aqueous solvation using both the PCM and CPCM models (B3LYP/6-311+G(d), PCM (B3LYP/6-311+G(d)), CPCM (HF/6-31+G(d)).
