caa a22 4500 605487367 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00214-015-1712-9 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1712-9 Díaz Cristina Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049, Madrid, Spain aut Assessing the reliability of van der Waals DFT functionals to study the physisorption of molecular hydrogen on aromatic systems [Elektronische Daten] [Cristina Díaz] The physisorption of $$\hbox {H}_2$$ H 2 on organic molecules has received much attention during the 2000s, because they are the elementary bricks of the organic linkers in isoreticular metal-organic frameworks, materials that are considered as very promising ones for hydrogen storage. Here, we have studied the physisorption of $$\hbox {H}_2$$ H 2 on a wide variety of aromatic molecules, from pure and substituted benzene to polycyclic hydrocarbons, by means of density functional theory (DFT). In performing DFT calculations, we have taken of the relatively new family of functionals that include van der Waals (vdW) effects. We have performed our calculations with two different approaches: (1) the one proposed by Grimme et al. (J Chem Phys 132:154104, 2011), DFT+D3, which corrects the total energy; (2) the one proposed by Lundqvist et al. (Phys Rev B 82:081101, 2010), vdW+DF2, which corrects the correlation energy. From the comparison between our DFT vdW energies and the ones obtained by means of ab initio theory methods [MP2 and CCSD(T)], we conclude that DFT in combination with the vdW+DF2 functional yields reliable binding energies of $$\hbox {H}_2$$ H 2 to aromatic complexes, at a much smaller computational cost. Hopefully, our results will stimulate further studies on these kinds of systems, which have been hampered due to limited computational resources. Springer-Verlag Berlin Heidelberg, 2015 Physisorption nationallicence Hydrogen nationallicence DFT nationallicence van der Waals functionals nationallicence Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-8 1432-881X 134:9<1 2015 134 214 https://doi.org/10.1007/s00214-015-1712-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1712-9 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Díaz Cristina Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049, Madrid, Spain aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-8 1432-881X 134:9<1 2015 134 214