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All calculations were performed with the use of the B3LYP exchange-correlation functional and the LACV3P* + basis set as implemented in the Jaguar 6.5 program package by Schrodinger LLC., Portland, OR, 2006. All ground-state and transition-state geometries were fully optimized including the PBF solvent model in Jaguar 6.5, with the default parameters for water. Zero-point energy corrections were estimated from calculation of the harmonic frequencies.
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All calculations were performed with the use of the B3LYP exchange-correlation functional and the LACV3P* + basis set as implemented in the Jaguar 6.5 program package by Schrodinger LLC., Portland, OR, 2006. All ground-state and transition-state geometries were fully optimized including the PBF solvent model in Jaguar 6.5, with the default parameters for water. Zero-point energy corrections were estimated from calculation of the harmonic frequencies.
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See the Supporting Information for details.
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