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The total energies and ZPVEs are collected in Table S1 (Supporting Information). Calculated topological properties of the bond critical points for the transition structure are given in Table S2 (Supporting Information). As expected, the geometrical parameters calculated for the transition structure of Equation (5) (Figure 1) are comparable to the values reported in the previous theoretical investigations. In particular, bond lengths, bond angles, and dihedral angles differ by less than 0.002 Å, 1.4̊, and 0.7̊, respectively, from the values reported by Uchimaru et al.,1291 calculated at the UQCISD theory level with the 6-3111++G(3d,2p) basis set.
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