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

Abstract

This 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