The resulting mechanism was recomputed by various high-level pure DFT and composite methods (computational details are thoroughly described in ESI) in the gas and liquid (benzene, toluene solvents) phases emulated with the CPCM and COSMO continuum models. Here, we will base our discussion on the reaction pathways computed in benzene with a composite method of DLPNO-CCSD(T)/CBS//DFT, where the DFT method used is either r 2 SCAN-3c or ωB97X-D3(BJ)/def2-TZVPP, as shown in Figure . The reference reaction pathway was computed with a ZORA DLPNO-CCSD(T1) protocol that involved both CBS and infinite PNO space extrapolation. These calculations were based on r 2 SCAN-3c geometries. We compared these results with the DLPNO(NormalPNO)-CCSD(T)/CBS//DFT and pure DFT results. The standard deviations (SD) for the reaction pathway were below 1 kcal/mol for DLPNO(NormalPNO)-CCSD(T)/CBS results, while pure DFT calculations differed more significantly, exceeding the chemical accuracy by 2-4 kcal/mol. Therefore, further discussions on the other reaction pathways will be based on the DLPNO-CCSD(T)/CBS//r 2 SCAN-3c results, as they match the benchmark calculations with nearly chemical accuracy.