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M06-2X/6-31G(d)-optimized transition-state structures for the Diels–Alder reactions of trans-cyclooctene with three tetrazines (distances in Å, dihedral angles in deg) and M06-2X/6-311 +G(d,p)//6-31G(d)-computed activation free energies in water (Gwater, in kcalmol−1) and relative rate constants (krel).
