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All calculations were performed in Gaussian 09 with the M06-2X/6-31G(d,p) functional and basis set in conjunction with the SMD solvent model for toluene. All structures were confirmed as minima or saddle points through normal mode analysis and free energies are reported at 298 K
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‡ values computed for TS-1 using the B3LYP, B97XD, and BMK functionals with the 6-31G(d,p) basis set are 26.1, 28.7, and 30.2 kcal/mol, respectively
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‡ values computed for TS-1 using the B3LYP, B97XD, and BMK functionals with the 6-31G(d,p) basis set are 26.1, 28.7, and 30.2 kcal/mol, respectively.
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