2026-05-25T15:22:49Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:yayv3-eha98 2026-01-20T10:40:02Z openaire_data community-mcarchive

Kataoka, Yuta Hamada, Ikutaro Kataoka, Yuta Hamada, Ikutaro 2026-01-20 <p>We calculated the interaction energies of hydrogen-benzene and hydrogen-hydrogen complexes using dispersion-inclusive exchange-correlation functionals in density functional theory and compared them with results from the coupled cluster method with single, double, and perturbative triple excitations and those from the adiabatic-connection fluctuation-dissipation theorem within the random phase approximation. For both complexes, the recent generations of nonlocal van der Waals density functionals show overall improvement over semilocal exchange-correlation functionals with dispersion corrections, yielding good agreement with the coupled cluster method. We discuss their accuracy and recommend suitable exchange-correlation functionals based on different evaluation metrics.</p> application/x-tar application/x-tar application/x-tar text/markdown application/x-tar https://doi.org/10.24435/materialscloud:p1-5n oai:materialscloud.org:yayv3-eha98 mcid:2026.21 eng Materials Cloud https://doi.org/10.1103/qjv2-pbyy https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:tm-42 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT CCSD(T) Benzene Hydrogen PBE PBE-D3 RPBE RPBE-D3 PBEsol PBEsol-D3 LDA BEEF vdW-DF vdW-DF2 vdW-DF-cx BEEF-vdW optB88-vdW optB86b-vdW rev-vdW-DF2 SCAN SCAN-rVV10 r2SCAN r2SCAN-rVV10 rVV10 vdW-DF3-opt1 vdW-DF3-opt2 hydrogen storage MOF COF RPA VASP Quantum ESPRESSO MOLGW ORCA Assessing the accuracy of exchange-correlation functionals in density functional theory for hydrogen-benzene and hydrogen-hydrogen interactions info:eu-repo/semantics/other