%0 Generic %1 gugeler2023replication %A Gugeler, Katrin %A Kästner, Johannes %D 2023 %K %R 10.18419/darus-3310 %T Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine-based NMR Probe Molecules" %X In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the publication. All calculations were performed in Turbomole via Chemshell and the collected data is processed in the spreadsheet. The optimized geometries are named geom_opt.xyz and the resulting conformers from the conformational sampling can be found in the file crest_conformers.xyz. The single-point energies can be found in the out-files.

@misc{gugeler2023replication, abstract = {In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the publication. All calculations were performed in Turbomole via Chemshell and the collected data is processed in the spreadsheet. The optimized geometries are named geom_opt.xyz and the resulting conformers from the conformational sampling can be found in the file crest_conformers.xyz. The single-point energies can be found in the out-files. }, added-at = {2023-08-14T11:49:22.000+0200}, affiliation = {Gugeler, Katrin/University of Stuttgart, Institute for Theoretical Chemistry, Kästner, Johannes/University of Stuttgart, Institute for Theoretical Chemistry}, author = {Gugeler, Katrin and Kästner, Johannes}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/26266ce34d9dd898695e61bf508151a66/unibiblio}, doi = {10.18419/darus-3310}, howpublished = {Dataset}, interhash = {d1259b3351eb24c643c1c3943135384b}, intrahash = {6266ce34d9dd898695e61bf508151a66}, keywords = {}, note = {Related to: Carolin Rieg, Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Lukas Stein, Klaus Dirnberger, Wolfgang Frey, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, Sabine Ludwigs, Sabine Laschat and Michael Dyballa. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules. Catal. Sci. Technol. 13, 410-425, 2023. doi: 10.1039/d2cy01578a}, orcid-numbers = {Gugeler, Katrin/0000-0003-0416-8495, Kästner, Johannes/0000-0001-6178-7669}, timestamp = {2023-08-14T09:49:22.000+0200}, title = {Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine-based NMR Probe Molecules"}, year = 2023 }