Dataset supporting the publication: "Vibrational spectroscopy and computational studies of polyhalogenated ferrocenes" published in Molecules (2026).

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dc.contributor.authorParker, Stewart
dc.contributor.authorHughes, Keith
dc.contributor.authorButler, Ian
dc.contributor.funderScience and Technology Facilities Council
dc.date.accessioned2026-09-26T18:20:18Z
dc.date.issued2026
dc.description.abstractThis dataset supports the publication: Vibrational spectroscopy and computational studies of polyhalogenated ferrocenes", (Stewart F. Parker, Keith H. Hughes and Ian R. Butler, Molecules(2026)). The dataset consists of a file (README_Parker_Haloferrocenes_dataset.txt) that describes the content of the dataset, three zip files: "A-Haloferrocenes_Experimental_spectra.zip", "B-Haloferrocenes_CASTEP.zip" and "C-Haloferrocenes_AbINS.zip". A-Haloferrocenes_Experimental_spectra.zip contains the solid-state infrared, Raman and inelastic neutron scattering spectra. B-Haloferrocenes_CASTEP.zip contains the input and output files for the CASTEP calculation (geometry and vibrational transition energies) of the complete unit cell of the haloferrocenes at the experimental lattice parameters. C-Haloferrocenes_AbINS.zip contains contains the ASCII files generated by the AbINS utility from the .phonon files of the CASTEP output. and an image file: Haloferrocenes_TOC.jpg
dc.identifier.urihttps://edata.stfc.ac.uk/handle/edata/1017
dc.identifier.urihttps://doi.org/10.5286/edata/985
dc.language.isoen
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.otherferrocene; polyhalogenated ferrocene; inelastic neutron scattering spectroscopy; infrared spectroscopy; Raman spectroscopy; density functional theory
dc.titleDataset supporting the publication: "Vibrational spectroscopy and computational studies of polyhalogenated ferrocenes" published in Molecules (2026).
dc.typeDataset

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