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In the denser and colder ($\leq$20 K) regions of the interstellar medium(ISM), near-infrared observations have revealed the presence of sub-micronsized dust grains covered by several layers of H\textsubscript{2}O-dominatedices and dirtied by the presence of other volatile species. Whether a moleculeis in the gas or solid-phase depends on its binding energy (BE) on icesurfaces. Thus, BEs are crucial parameters for the astrochemical models thataim to reproduce the observed evolution of the ISM chemistry. In general, BEscan be inferred either from experimental techniques or by theoreticalcomputations. In this work, we present a reliable computational methodology toevaluate the BEs of a large set (21) of astrochemical relevant species. Weconsidered different periodic surface models of both crystalline and amorphousnature to mimic the interstellar water ice mantles. Both models ensure thathydrogen bond cooperativity is fully taken into account at variance with thesmall ice cluster models. Density functional theory adopting both B3LYP-D3 andM06-2X functionals was used to predict the species/ice structure and their BE.As expected from the complexity of the ice surfaces, we found that eachmolecule can experience multiple BE values, which depend on its structure andposition at the ice surface. A comparison of our computed data with literaturedata shows agreement in some cases and (large) differences in others. Wediscuss some astrophysical implications that show the importance of calculatingBEs using more realistic interstellar ice surfaces to have reliable values forinclusion in the astrochemical models.

Binding energies of interstellar molecules on crystalline and amorphous models of water ice by ab-initio calculations