Data associated to the manuscript "On the molecular mechanisms of H2/N2 uptake in confined ionic liquids: a computational study"

The financial support of the Spanish Ministry of Science and Innovation (PID2021-126148NA-I00 funded by MCIN/AEI/10.13039/501100011033/FEDER, UE) is gratefully acknowledged. Moreover, this work was funded by the Xunta de Galicia (GRC ED431C 2020/10). A. R. P. thanks the Spanish Ministry of Education for his FPU18/01597 grant. M. O. L. and P. M. C. wish to thank the Xunta de Galicia for their ``Axudas de apoio á etapa predoutoral" grant (ED481A 2022/236 and ED481A 2022/045). T. M. M. acknowledges her contract funded by the pilot program of the USC for the recruitment of distinguished research personnel—call 2021 under the agreement between the USC and the Santander Bank for 2021–2024. This publication and the contract of T. M. M. are part of the grant RYC2022-036679-I, funded by MCIN/AEI/10.13039/501100011033 and FSE+. H. M. C. thanks the USC for his ``Convocatoria de Recualificación do Sistema Universitario Español-Margarita Salas” postdoctoral grant under the ``Plan de Recuperación Transformación” program funded by the Spanish Ministry of Universities with European Union's NextGenerationEU funds. R. L. C. acknowledges his Predoctoral Contract under the framework of the project PID2021-126148NA-I00 funded by MCIN/AEI/10.13039/501100011033/FEDER, UE. This work was supported by the Fundacão para a Ciência e Tecnologia (FCT) (funded by national funds through the FCT/MCTES (PIDDAC)) to CIQUP, Faculty of Science, University of Porto (Project UIDB/00081/2020), IMS-Institute of Molecular Sciences (LA/P/0056/2020).