". This should be read as " kJ per mol of Ni 2 (ndc) 2 (dabco)•n", where n is the number of guest molecules as in the equations above. The " mol" therefore references the MOF and not the adsorbed guest. By dividing E Ads by n we obtain the molar adsorption energy of the guest that can be compared to experimentally obtained values. In all plots, error-bars visualize the standard deviation of the corresponding value. Further details on the force field and MD setups employed can be found in the SI. All input and output files as well as scripts for pre-and postprocessing are available in the published raw data.