Fig. 3. The potential energy curve for the hydrogenation reaction of C6H8 with H2. (a) A schematic view for the hydrogenation reaction of C6H8 with H2. Each atom in the magenta box is considered as a single fragment. (b) Comparison of the energies obtained with RHF, B3LYP, CCSD and DMET-ESVQE along the IRC of the reaction. The relative energy Erel is E − ETS where ETS is the transition state energy. Note that ETS is different for different methods.
