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Structures and relative free energies (in kcal/mol, with respect to separate LCuH catalyst and reactants) of possible hydrocupration pathways, optimized using B3LYP-D3/def2SVP-CPCM(toluene), M06-L/def2SVP-gas//B3LYP-D3/def2SVP-CPCM(toluene) (in parentheses), and B3LYP-D3/def2TZVPP-gas//B3LYP-D3/def2SVP-CPCM(toluene) {in braces}.
