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Correlation between HOMO-LUMO energy gap in RC state and activation energies (ΔE‡, in kcal·mol−1, contains the QM and the QM-MM terms) for the Diels Alder reactions between acrylic aldehyde and 1,3-butadiene reaction (orange points) and between 1,4-benzoquinone and cyclopentadiene (green points), computed from localized structures in different media at M06-2X/6-31+G(d,p)//OPLS-AA/TIP3P level.
