Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al.

Abstract

This dataset contains the information (both experimental and computational) that was the basis of the paper: "The methyl torsion in unsaturated compounds" which was published in ACS Omega (2019). The dataset consists of a README file ("README_Zachariou_Methyl-torsion_dataset.txt " which has a detailed description of the data and four directories: "A-Experimental_INS_spectra", "B-CASTEP", "C-Gaussian" "D-Calculated_INS_spectra" that hold the data. The contents of "A-Experimental_INS_spectra" were recorded with TOSCA at ISIS (Chilton, UK), those of "B-CASTEP" were generated using the CASTEP computational package (version 17.21.), those of "C-Gaussian" were generated using the Gaussian 09W computational package (version 9.5) and those of "D-Calculated_INS_spectra" were generated using either of the programs ACLIMAX or AbINS (the latter is available within Mantid: https://www.mantidproject.org/Main_Page ).