Dataset supporting the publication: "Vibrational spectroscopy and computational studies of cubane-1,4-dicarboxylic acid" published in Molecules (2026).

Abstract

This dataset supports the publication: Vibrational spectroscopy and computational studies of cubane-1,4-dicarboxylic acid", (Stewart F. Parker, James P. Tellam and Sarah E. Youngs, Molecules(2026)). The dataset consists of this file (README_Parker_Cubane-DCA_dataset.txt), four zip files: "A-Cubane-DCA_Experimental_spectra.zip", "B-Cubane-DCA_CASTEP.zip", "C-Cubane-DCA_AbINS.zip", "D-Cubane-DCA_CASTEP_convergence.zip", "E-Cubane-DCA_NMR_data.zip" and an image file (Cubane-DCA_TOC.jpg). The README describes the contents of the archive. A-Cubane-DCA_Experimental_spectra.zip contains the solid-state infrared, Raman and inelastic neutron scattering spectra. B-Cubane-DCA_CASTEP.zip contains the input and output files for the CASTEP calculation (geometry and vibrational transition energies) of the complete unit cell of cubane-1,4-dicarboxylic acid at the experimental lattice parameters. It also includes input and output files for the CASTEP calculation (geometry and vibrational transition energies) of idealised cubane with octahedral symmetry in a cubic lattice. D-Cubane-DCA_CASTEP_convergence.zip contains a series of convergence tests. E-Cubane-DCA_NMR_data.zip contains 1H and 13C NMR spectra of the compound and its carboxylic acid deuterated (D2) isotopomer.