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Evolution of inter-molecular (left column) and intra-molecular (right column) key distances along the IRC path from the TSs of the Diels-Alder cycloaddition reaction between acrylic aldehyde and 1,3-butadiene in (A) aqueous solution, (B) wild-type CALB; and (C) Ser105Ala CALB. Results obtained at M06-2X/6-31+G(d,p)//OPLS-AA/TIP3P level.
