We analysed 142 simulations, in which a reaction occurred, to gain insights about the C-N coupling process. As the reaction happened spontaneously during the simulations, the energy profile can be obtained directly (SI Figure ) and served as indicator to label the three distinct states, educt, transition state, and product. The reaction energy was obtained by averaging the ensembles of the educt and product states and calculating the difference; it amounts to -212 ± 25 kJ mol -1 (See SI 2.2 for details regarding uncertainty estimation). A sigmoid fit through the smoothened energy profile of each simulation (see SI, Figure and) allowed identification and the calculation of the energy barrier to be 13  9 kJ mol -1 . These GFN2-xTB reaction energies and structures are in excellent agreement with full DFT data, obtained with PBE0/def2-SVP/D3 (see SI, Figure and Table ).