Dataset supporting the publication: "Computational and spectroscopic characterisation of thianthrene" in Royal Society Open Science 2024.

dc.contributor.authorParker, Stewart
dc.contributor.authorRushworth, Rachel
dc.contributor.authorSarter, Mona
dc.contributor.authorPascariu, Matei
dc.contributor.funderScience and Technology Facilities Research Council
dc.date.accessioned2024-02-18T20:41:01Z
dc.date.available2024-02-18T20:41:01Z
dc.date.issued2024-02-18
dc.description.abstractThis dataset supports the publication: Computational and spectroscopic characterisation of thianthrene, (Rachel H. Rushworth, Matei Pascariu, Mona Sarter and Stewart F. Parker, Royal Society Open Science (2024)). The dataset consists of a README file (README_Parker_Thianthrene_dataset.txt), two zip files: "A-Experimental_spectra", "B-CASTEP". and an image file: Thianthrene_Mode_at_862cm.jpg. The README describes the contents of the archive. A-Experimental_spectra.zip contains the DSC data and the infrared, Raman and inelastic neutron scattering spectra. B-CASTEP.zip contains the input and output files for the calculation of the complete unit cell and the C2v symmetry isolated molecule.
dc.identifier.urihttps://edata.stfc.ac.uk/handle/edata/956
dc.identifier.urihttps://doi.org/10.5286/edata/924
dc.language.isoen
dc.relation.isreferencedbyhttps://doi.org/10.1098/rsos.231846en
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.otherThianthrene
dc.subject.otherInfrared spectroscopy
dc.subject.otherRaman spectroscopy
dc.subject.otherInelastic neutron scattering spectroscopy
dc.subject.otherCASTEP
dc.titleDataset supporting the publication: "Computational and spectroscopic characterisation of thianthrene" in Royal Society Open Science 2024.
dc.typeDataset
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README_Parker_Thianthrene_dataset.txt
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A-Experimental_spectra.zip
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