Fig. 6: Relative electronic energies of the intermediates found by real-time exploration and subsequent (non-interactive) double-ended transition state searches with GFN2-xTB/SFAM as the hybrid model.

The relative M06-L(def2-TZVPP)/SFAM (SFAM: system-focused atomistic model) energies are given in purple for activation energies and in blue for reaction energies. Cut-outs of the molecular structures are shown for the upper-most reaction path. The explored structure was the extended fragment depicted earlier in Figs. 4 and 5. The orange lines in compound 1 highlight the collinearly aligned bonds in the catalyst and bound substrate. Reactant and product compounds are in gray boxes.