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Reaction free energy profile [PBE0-dDsC/TZ2P//M06-2X/def2-SVP level in implicit THF solvent (COSMO-RS)] for the two possible mechanistic pathways a (blue) and b (red) for the reaction of TIPS-EBX (1a) with thiolate 2′. *Positive deltaE at the M06-2X/def2-SVP level.
