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Free Energy Network Connecting Various C─C Bond Forming Pathwaysa
aFree energy network of postdecarboxylation intermediates and key C─C bond forming transition states. Free energies relative to 3 (in kcal/mol) obtained with M06/def2-TZVP–CPCM(THF), with energies at the DLPNO-CCSD(T)/cc-pVTZ–CPCM(THF) level of theory in brackets. Lowest energy conformers depicted. bΔΔG‡ refined to 1.9 kcal/mol with TightPNO settings.
