With increasing magnitude of the dipole, the energy gain from electrostatic interactions increases. The MOF-guest interaction does not follow the trend suggested by the magnitude of Figure : (a) Van der Waals interaction energies of guest-guest and MOF-guest interaction energies per guest molecule at 300 K and full loading. Calculated isotropic polarizabilities are given on the right-hand y-axis. Note that the polarizability axis is inverted to visualize the correct dependence of the interaction energies. (b) Electrostatic energy contribution to the guest-guest (blue) and MOFguest (red) interaction energies per guest molecule at 300 K and full loading. Dipole moments of the guest from DFT (grey crosses). Note that the dipole is given on an inverted y axis on the right side of the plot to visualize the dependence of the electrostatic interaction on the dipole magnitude. Reproduced under the terms of the Creative Commons Attribution 4.0 License. the dipole moment for CH 2 Cl 2 and CH 3 Cl. In order to rule out a systematic error of our force field setup we therefore performed a comparison of DFT and our GAFF setup for all methane derivate dimers (see Section 1.4 of the SI). The results (see Table ) show perfect agreement for both the electrostatic and London dispersion interactions. We therefore rule out a relevant systematic error of our force field setup.