How to cite this Dataset
Towers Tompkins, Frances, Matthews, Richard and Lovelock, Kevin (2024): Dataset supporting the article 'Controlling and predicting alkyl-onium electronic structure'. University of Reading. Dataset. https://doi.org/10.17864/1947.001349
Description
This compressed file is supplementary to the article 'Controlling and predicting alkyl-onium electronic structure'. Its contents are two-fold: (1) Experimental X-ray photoelectron spectroscopy data of all ionic liquids studied in the article, in .vms format which can be accessed using CasaXPS and (2) The output files of all the ionic liquids studied computationally. These computational files will allow you to replicate the lone-ion-SMD (Solvation Model based on Density) Density Functional Theory (DFT) calculations using Gaussian 16 shown in the article.
| Resource Type: | Dataset |
|---|---|
| Creators: | Towers Tompkins, Frances, Matthews, Richard  ORCID: https://orcid.org/0000-0003-3328-4954 and Lovelock, Kevin ORCID: https://orcid.org/0000-0003-1431-269X |
| Rights-holders: | Frances Towers Tompkins, University of East London, University of Reading |
| Data Publisher: | University of Reading |
| Publication Year: | 2024 |
| Data last accessed: | 8 September 2024 |
| DOI: | https://doi.org/10.17864/1947.001349 |
| Metadata Record URL: | https://researchdata.reading.ac.uk/id/eprint/1349 |
| Organisational units: | Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry |
| Participating Organisations: | University of Reading, University of East London |
| Rights: | |
| Data Availability: | OPEN |
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