We used Monte Carlo simulation in the canonical ensemble of one molecule to compute the heat of adsorption at infinite dilution, ∆H H (kJ mol -1 ), and Widom test particle insertions to compute the Henry coefficient, K H (mol kg -1 bar -1 ). Complete adsorption isotherms are computed using Grand Canonical Monte Carlo simulations (GCMC). All the calculations were run using the Automated Interactive Infrastructure and Database for Computational Science, AiiDA. Pure component isotherms were obtained using the associated AiiDA workflow named IsothermAccurateWorkChain, which is part of the aiida-lsmo plugin. Being part of the same plugin, MulticompGcmcWorkChain was the workflow used to calculate the binary GCMC data.