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Computed geometries (M06-2X/def2-SVP level) of the van der Waals complexes a0 and b0 for TIPS-EBX (1c) and thiolate 2′. Free energies computed at the PBE0-dDsC/TZ2P//M06-2X/def2-SVP level and include solvation correction in THF determined using COSMO-RS.
