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Geometries of DIM1, COM1, and TS7 computed at the SCS-RIMP2/def2-TZVP level of theory. Distances are given in angstroms (Å). Energies (in kcal mol−1) relative to two separated molecules of 3 were obtained at the same level of theory and include ZPVE corrections obtained with the smaller def-SV(P) basis set.
