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

dc.contributor.authorParker, Stewart
dc.contributor.authorZachariou, Andrea
dc.contributor.authorHawkins, Alexander
dc.contributor.authorHowe, Russell
dc.contributor.authorLennon, David
dc.contributor.authorCollier, Paul
dc.contributor.funderScience and Technology Facilities Councilen_GB
dc.contributor.funderJohnson Matthey plcen_GB
dc.contributor.funderUK Catalysis Huben_GB
dc.date.accessioned2019-11-29T14:57:38Z
dc.date.available2019-11-29T14:57:38Z
dc.date.issued2019-11-29
dc.description.abstractThis 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 ).en_GB
dc.description.sponsorshipEP/R026939/1, EP/R026815/1, EP/R026645/1, EP/R027129/1 and EP/M013219/1en_GB
dc.identifier.urihttp://purl.org/net/edata/handle/edata/761
dc.identifier.urihttp://dx.doi.org/10.5286/edata/736
dc.language.isoenen_GB
dc.relation.isreferencedbyhttps://doi.org/10.1021/acsomega.9b03351
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.otherInelastic neutron scattering spectroscopyen_GB
dc.subject.otherMethylated aromatic moleculesen_GB
dc.subject.otherMethylbenzenesen_GB
dc.subject.otherAb initio calculationsen_GB
dc.subject.otherCASTEPen_GB
dc.subject.otherGaussianen_GB
dc.titleDataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al.en_GB
dc.typeDataseten_GB
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README_Zachariou_Methyl-torsion_dataset.txt
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The file "README_Zachariou_Methyl-torsion_dataset.txt" contains a detailed description of the dataset, including the contents of the four zip files.
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A-Experimental_INS_spectra.zip
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675.47 KB
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This compressed (.zip) file contains the measured INS spectra as ASCII files.
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B-CASTEP.zip
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100.68 MB
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This compressed (.zip) file contains the input (.cell and .param) and output (.castep and .phonon) files of the CASTEP calculations.
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C-Gaussian.zip
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1.7 MB
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This compressed (.zip) file contains the input (.gjf) and output (.out) files of the Gaussian calculations.
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D-Calculated_INS_spectra.zip
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6.37 MB
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This compressed (.zip) file contains the INS spectra generated from the CASTEP and Gaussian calculations.
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