University of Reading Research Data Archive

Dataset supporting the article 'Efficient prediction of the local electronic structure of ionic liquids from low-cost calculations'

How to cite this Dataset

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 logoORCID: https://orcid.org/0000-0003-1431-269X, Matthews, Richard P. ORCID logoORCID: https://orcid.org/0000-0003-3328-4954 and Hunt, Patricia A. ORCID logoORCID: 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: 1 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

Files

Download all (.zip)

Full Archive

Statistics

Altmetric

Actions (Log-in required)

View item View item