Adsorption energies Ea for toluene on graphene.

Calculated with various values of parameters, of real-space grid points (gpts), number of Brillouin zone k-points (kpts), and exponent of energy convergence threshold n, 1.5 ⋅ 10−n eV/electron. The student research project provided the “student” data for toluene, whereas the medium- and high-quality toluene data were obtained later by the research group [2]. As a comparison, results of experimental measurements from the literature [20, 21] are also shown, however, these results cannot be directly compared, as discussed in the main text.