2026-10-14T05:59:51Zhttps://www.radar-service.eu/oai/OAIHandler

10.58160/gy6hnch2e7amdwnb2026-04-25T03:00:10Z

https://dx.doi.org/10.58160/gy6hnch2e7amdwnb Scheidel, Sebastian Improving the CASTEP calculation of 13C solid-state NMR chemical shifts of fluorinated small molecules University of Würzburg 2026 Chemistry dataset Dataset info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode Pöppler, Ann-Christin This data package contains folders of all GIPAW (CASTEP) calculations - geometry optimization as well as NMR parameter calculations - done for the two molecules efavirenz and ezetimibe, which are the basis for the corresponding manuscript. The parameters were systematically varied to ensure the best overlap between experiment and calculation. GIPAW CASTEP solid-state NMR fluorinated small molecules Pöppler, Ann-Christin eng https://ror.org/04wa9t375 application/x-tar