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. 2020 Jan 15;5(3):1586–1594. doi: 10.1021/acsomega.9b03578

Figure 5.

Figure 5

Catalytic cycle for the main reaction path calculating after kinetic analysis by using the free energy values described on the thermodynamic section at the B3LYP-D3BJ-DKH/BS2 level of theory. L = DMA solvent molecule.