The flexible form of DUT-8(Ni) can be switched between two distinct phases: An open pore (op) and a closed pore (cp) phase. The phase transition is triggered by ad-and desorption of guest molecules. We recently presented the possibility to perform molecular dynamics (MD) simulations of DUT8-(Ni) by employing Ligand Field Molecular Mechanics (LFMM) for the description of the metal nodes. Alzahrani and Deeth lately also confirmed the applicability of LFMM for the description of flexibility in MOFs. Experimental adsorption energies of chlorinated methanes (CH x Cl 4-x , x = 0 to 3) in DUT-8(Ni) (-25 to -40 , -35 to -50 , -30 to -40 and -20 to -40 kJ mol -1 for CCl 4 to CH 3 Cl respectively, see Figure ) suggest, in agreement with chemical intuition, a significant impact of the guest's dipole moment on the adsorption energy. From the experimental data, a trend relating the adsorption energies with the electrostatic interactions could be suspected (see Figure ), even though the reported energy ranges are large. Herein we investigate the contributions of electrostatic and London dispersion interactions upon the adsorption energies of chlorinated methanes (CH x Cl 4-x , x = 0 -4) in DUT-8(Ni) by using LFMM simulations. For the case of methane, no experimental adsorption energy is available yet, so we predict its value herein.