2026-06-02T21:21:32Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1032 2021-09-21T14:32:08Z openaire_data community-mcarchive

Komissarov, Leonid Verstraelen, Toon Komissarov, Leonid Verstraelen, Toon 2021-09-21 This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000 compounds is provided alongside files needed to execute a parameter fitting scheme that improves geometries, nuclear gradients and energies predicted by the GFN-xTB Hamiltonian. application/gzip text/markdown text/markdown https://doi.org/10.24435/materialscloud:14-4m oai:materialscloud.org:1032 mcid:2021.152 eng Materials Cloud https://doi.org/10.1021/acs.jcim.1c01170 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:w8-cg info:eu-repo/semantics/openAccess GNU General Public License v3.0 only https://www.gnu.org/licenses/gpl-3.0-standalone.html organosilicon parameter optimization DFT density-functional theory gfn-xtb gfn1-xtb Horizon Europe Marie Curie Fellowship H2020 DFTB silicon Improving the silicon interactions of GFN-xTB info:eu-repo/semantics/other