Improving the CASTEP calculation of 13C solid-state NMR chemical shifts of fluorinated small molecules

DOI

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.

Identifier
DOI https://doi.org/10.58160/gy6hnch2e7amdwnb
Metadata Access https://www.radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=datacite&identifier=10.58160/gy6hnch2e7amdwnb
Provenance
Creator Scheidel, Sebastian
Publisher University of Würzburg
Contributor RADAR
Publication Year 2026
Funding Reference Fonds der Chemischen Industrie https://ror.org/04wa9t375 ROR Dozentenpreis
Rights Open Access; Creative Commons Attribution 4.0 International; info:eu-repo/semantics/openAccess; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Representation
Language English
Resource Type Dataset
Format application/x-tar
Discipline Chemistry; Natural Sciences
Temporal Coverage 2023-2026