Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al.
dc.contributor.author | Parker, Stewart | |
dc.contributor.author | Zachariou, Andrea | |
dc.contributor.author | Hawkins, Alexander | |
dc.contributor.author | Howe, Russell | |
dc.contributor.author | Lennon, David | |
dc.contributor.author | Collier, Paul | |
dc.contributor.funder | Science and Technology Facilities Council | en_GB |
dc.contributor.funder | Johnson Matthey plc | en_GB |
dc.contributor.funder | UK Catalysis Hub | en_GB |
dc.date.accessioned | 2019-11-29T14:57:38Z | |
dc.date.available | 2019-11-29T14:57:38Z | |
dc.date.issued | 2019-11-29 | |
dc.description.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 ). | en_GB |
dc.description.sponsorship | EP/R026939/1, EP/R026815/1, EP/R026645/1, EP/R027129/1 and EP/M013219/1 | en_GB |
dc.identifier.uri | http://purl.org/net/edata/handle/edata/761 | |
dc.identifier.uri | http://dx.doi.org/10.5286/edata/736 | |
dc.language.iso | en | en_GB |
dc.relation.isreferencedby | https://doi.org/10.1021/acsomega.9b03351 | |
dc.rights | Creative Commons Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.subject.other | Inelastic neutron scattering spectroscopy | en_GB |
dc.subject.other | Methylated aromatic molecules | en_GB |
dc.subject.other | Methylbenzenes | en_GB |
dc.subject.other | Ab initio calculations | en_GB |
dc.subject.other | CASTEP | en_GB |
dc.subject.other | Gaussian | en_GB |
dc.title | Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al. | en_GB |
dc.type | Dataset | en_GB |
Files
Original bundle
1 - 5 of 5
No
Thumbnail
Available
Thumbnail
Available
- Name:
- README_Zachariou_Methyl-torsion_dataset.txt
- Size:
- 6.51 KB
- Format:
- Plain Text
- Description:
- The file "README_Zachariou_Methyl-torsion_dataset.txt" contains a detailed description of the dataset, including the contents of the four zip files.
No
Thumbnail
Available
Thumbnail
Available
- Name:
- A-Experimental_INS_spectra.zip
- Size:
- 675.47 KB
- Format:
- ZIP file
- Description:
- This compressed (.zip) file contains the measured INS spectra as ASCII files.
No
Thumbnail
Available
Thumbnail
Available
- Name:
- B-CASTEP.zip
- Size:
- 100.68 MB
- Format:
- ZIP file
- Description:
- This compressed (.zip) file contains the input (.cell and .param) and output (.castep and .phonon) files of the CASTEP calculations.
No
Thumbnail
Available
Thumbnail
Available
- Name:
- C-Gaussian.zip
- Size:
- 1.7 MB
- Format:
- ZIP file
- Description:
- This compressed (.zip) file contains the input (.gjf) and output (.out) files of the Gaussian calculations.
No
Thumbnail
Available
Thumbnail
Available
- Name:
- D-Calculated_INS_spectra.zip
- Size:
- 6.37 MB
- Format:
- ZIP file
- Description:
- This compressed (.zip) file contains the INS spectra generated from the CASTEP and Gaussian calculations.
License bundle
1 - 1 of 1
No
Thumbnail
Available
Thumbnail
Available
- Name:
- license.txt
- Size:
- 156 B
- Format:
- Item-specific license agreed upon to submission
- Description: