Here, the terms in brackets correspond to the averages over the total energies (sum of potential and kinetic energy) obtained from the production stages of the AIMD simulations. The index "3tr" highlights that these averages were computed over the three independent trajectories. To have a measure of the uncertainty in the internal energies of adsorption, ∆𝑈 , was recalculated using only subsets of two trajectories in the calculations of the averages in equation ( ), considering all possible permutations. The resulting estimated boundary values of ∆𝑈 , are reported as ∆𝑈 and ∆𝑈 , respectively. For relevant combinations of atoms/group of atoms, radial distribution functions (RDFs) were calculated using the VMD code, version 1.9.4. With one exception, discussed in the Results section, the presented RDFs always correspond to averages over three trajectories. Furthermore, angles between the planes defined by the two TCS phenyl rings 𝜔 were measured using the TRAVIS code, both for lowest-energy configurations and as averages over the AIMD trajectories. Results and Discussion