How to cite this Dataset
Lovelock, Kevin R. J., Matthews, Richard P. and Hunt, Patricia A. (2025): Dataset supporting the article 'Efficient prediction of the local electronic structure of ionic liquids from low-cost calculations'. University of Reading. Dataset. https://doi.org/10.17864/1947.001411
Description
This compressed file is supplementary to the article cited in the 'Related publication' section below. 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 Density Functional Theory (DFT) calculations using Gaussian 16 shown in the article.
| Resource Type: | Dataset |
|---|---|
| Creators: | Lovelock, Kevin R. J.  ORCID: https://orcid.org/0000-0003-1431-269X, Matthews, Richard P. ORCID: https://orcid.org/0000-0003-3328-4954 and Hunt, Patricia A. ORCID: https://orcid.org/0000-0001-9144-1853 |
| Rights-holders: | University of Reading, University of East London, Victoria University of New Zealand |
| Data Publisher: | University of Reading |
| Publication Year: | 2025 |
| Data last accessed: | 20 April 2025 |
| DOI: | https://doi.org/10.17864/1947.001411 |
| Metadata Record URL: | https://researchdata.reading.ac.uk/id/eprint/1411 |
| Organisational units: | Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry |
| Participating Organisations: | University of Reading, University of East London, Victoria University of New Zealand |
| Rights: | |
| Data Availability: | OPEN |
Related CentAUR publications
Altmetric
Actions (Log-in required)
View item