Fig. 2. Free energy plots (PBE0-dDsC/TZ2P//M06/def2-SVP, COSMO-RS solvation) relative to the resting state (ΔG RRS, defined by eqn (2)–(6)) for selected catalysts: (a) Pd(CO)2, (b) Pd(NH3)2, (c) Pd(PMe3)2. Moving between different species (1–6) corresponds to completing the corresponding reactions (A–F) given in Fig. 1.
