3.2.3. COF-1 with Intercalated Mesitylene. We next investigate the effect of an intercalated mesitylene molecule in (COF1) 2 , as it is reported that the structure of COF-1 is sensitive to the presence or absence of residual mesitylene from the solvent. Two-dimensional E int and E vdW surfaces for (COF1) 2 (mesitylene) are presented in Fig. and two-dimensional scans for other energy components can be found in Fig. . This system is not symmetric so it is necessary to consider both positive and negative displacements ∆x and ∆y, and due to the large number of displacements that are therefore required to construct the potential surfaces, we used the def2-SVP basis set whereas def2-SVPD was used for (COF1) 2 in Section 3 .2 .2. To validate and calibrate this choice, we recomputed the (COF1) 2 results with def2-SVP, with results shown in Figs. and. Although the global minimum value of E int is less attractive by about 20 kcal/mol in the smaller basis set (which is a matter of basis-set convergence), there are no qualitative changes in the nature of the energy surfaces.