Dataset supporting the publication: "Pagodane – Solution and Solid-state Vibrational Spectra" published in Physchem (2024).

Parker, Stewart; Mason, Hannah; Wilson, Campbell; Jackson, Adam

Dataset supporting the publication: "Pagodane – Solution and Solid-state Vibrational Spectra" published in Physchem (2024).

dc.contributor.author	Parker, Stewart
dc.contributor.author	Mason, Hannah
dc.contributor.author	Wilson, Campbell
dc.contributor.author	Jackson, Adam
dc.contributor.funder	Science and Technology Facilities Council (STFC)
dc.date.accessioned	2024-11-13T16:30:16Z
dc.date.available	2024-11-13T16:30:16Z
dc.date.issued	2024
dc.description.abstract	This dataset supports the publication: Pagodane – Solution and Solid-state Vibrational Spectra, (Stewart F. Parker, Hannah E. Mason and Campbell T. Wilson, Physchem (2024)). The dataset consists of a README file (README_Parker_Pagodane_dataset.txt), two zip files: "A-Experimental_spectra", "B-CASTEP". and an image file: Pagodane.jpg. The README describes the contents of the archive. A-Experimental_spectra.zip contains the solution and solid-state infrared, Raman and inelastic neutron scattering spectra. B-CASTEP.zip contains the input and output files for the CASTEP calculation of the complete unit cell at the experimental lattice parameters, with optimised lattice parameters and the D2h symmetry isolated molecule.
dc.identifier.uri	https://edata.stfc.ac.uk/handle/edata/965
dc.identifier.uri	https://doi.org/10.5286/edata/933
dc.language.iso	en
dc.relation.isreferencedby	https://doi.org/10.3390/physchem4040036
dc.rights	Creative Commons Attribution 4.0 International
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/
dc.subject.other	pagodane; infrared spectroscopy; Raman spectroscopy; inelastic neutron scattering; density functional theory
dc.title	Dataset supporting the publication: "Pagodane – Solution and Solid-state Vibrational Spectra" published in Physchem (2024).
dc.type	Dataset