Starting from a PBE0 pre-equilibrated configuration, all systems were first thermalized in the NVT ensemble with the ML-MTS acceleration method and a Nosé-Hoover thermostat with a coupling frequency of 1500 cm -1 at 300 K for at least 5 ps. After this initial equilibration process, NVE runs were conducted during the production phase, sampling configurations for at least 6 ps. The lengths of the trajectories, time step ratios, and energy conservation are reported in the ESI † (Table ).