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Thanks to its single atom thickness and its mechanical strength, nanoporous graphene is currently being regarded as a promising candidate for efficient and reliable gas separation applications. Clearly, the accurate energetic characterization of the penetration processes involving relevant gas-phase molecules is a fundamental prerequisite for any possible application. Here we evaluate permeation barriers and adsorption energies of the H₂O, CH₄, CO, CO₂, O₂, and H₂ molecules and of the Ar atom on two types of hydrogen saturated pores by means of ab initio simulations, based on the density functional theory (DFT), able to include dispersion corrections too. We find that, although the qualitative trend followed by the values of the permeation barriers of the considered molecules is independent of the adopted DFT functional, at a quantitative level the results are noticeably affected by the dispersion corrections …