Supporting data for 'X-ray structure of eleven new N,N'-substituted guanidines: effect of substituents on tautomer structure in the solid state'

DOI

A repository with optimized geometries for N,N'-substituted guanidines in xyz-format. The molecular geometries were optimized with the PySCF software using density functional theory. It has been tested that the files can be read by the open-source software Avogadro. For more details regarding the molecules and the calculations, see the published paper.

Identifier
DOI https://doi.org/10.18710/QW76UM
Related Identifier IsCitedBy https://doi.org/10.3390/cryst14100884
Metadata Access https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18710/QW76UM
Provenance
Creator Elumalai, Vijayagavan ORCID logo; Eigner, Vaclav ORCID logo; Janjua, Nicholas; Åstrand, Per-Olof ORCID logo; Visnes, Torkild (ORCID: 0000-0003-1047-988X); Sundby, Eirik ORCID logo; Hoff, Bård Helge ORCID logo
Publisher DataverseNO
Contributor Åstrand, Per-Olof; NTNU – Norwegian University of Science and Technology
Publication Year 2024
Rights CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess true
Contact Åstrand, Per-Olof (NTNU – Norwegian University of Science and Technology)
Representation
Resource Type Dataset
Format text/plain; application/zip
Size 2799; 610866
Version 1.0
Discipline Chemistry; Natural Sciences