Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al.
The file "README_Zachariou_Methyl-torsion_dataset.txt" contains a detailed description of the dataset, including the contents of the four zip files. (6.507Kb)
This compressed (.zip) file contains the input (.cell and .param) and output (.castep and .phonon) files of the CASTEP calculations. (100.6Mb)
This compressed (.zip) file contains the input (.gjf) and output (.out) files of the Gaussian calculations. (1.701Mb)
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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 ).
FundersScience and Technology Facilities Council
Johnson Matthey plc
UK Catalysis Hub