Although we have shown in Table VII that, across single amine and full pore predictions of amine motifs, PBEsol with or without Grimme dispersion corrections performs the best in terms of identifying the correct motif, the quantitative accuracy of this functional and dispersion correction(s) are different considerations. For example, while PBE gives the best binding enthalpy, revPBE and RPBE give the best overall compromise between the energetics and structural parameters .