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All geometries of transition states (TSs) and intermediates were optimized under tight criteria using M06-2X58/6-31G(d,p) with DFT-D3 correction59. Frequency calculations were employed to confirm that the intermediates and TSs had zero and one imaginary frequency, respectively. The reaction pathway of all TS was checked by intrinsic reaction coordinate (IRC)60. Thermal correction to Gibbs free energies was obtained at 298.2 K and 1.013 × 105 Pa. All calculations were performed using Gaussian 16 program as we reported before61–63.
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