Dataset for "Element-Specific Donor Numbers for Anions"
Selecting the optimum anion represents an immense but vital challenge for many areas of chemistry and biology. Data-driven approaches, including machine learning, are limited by the small number of existing experimental anion interaction descriptors - new experimental anion interaction descriptors are very rarely discovered, with the two principal descriptors both discovered during the 1970s. Furthermore, the existing descriptors all have the same limitations. We used a powerful combination of core-level X-ray photoelectron spectroscopy (XPS) experiments and lone-anion solvation model density (SMD) calculations to produce a new set of descriptors, element-specific donor numbers we have named DNE-XPS, for 52 anions.
This compressed file is supplementary to the article 'Element-Specific Donor Numbers for Anions'. Its contents are two-fold.
(1) Experimental X-ray photoelectron spectroscopy data of all new samples published in the article, in .vms format which can be accessed using CasaXPS.
(2) The output files of all the anions studied computationally. These computational files will allow you to replicate the Density Functional Theory (DFT) calculations using Gaussian 16 shown in the article.
Cite this dataset as:
Lovelock, K.,
2026.
Dataset for "Element-Specific Donor Numbers for Anions".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01706.
Export
Data
Data_upload.zip
application/zip (1MB)
Creative Commons: Attribution 4.0
Creators
Kevin R. J. Lovelock
University of Bath
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
The methodology is described in the article 'Element-Specific Donor Numbers for Anions'.
Technical details and requirements:
CasaXPS
Funders
Royal Society
https://doi.org/10.13039/501100000288
Royal Society University Research Fellowship
URF\R\150353
Royal Society
https://doi.org/10.13039/501100000288
Kevin Lovelock Royal Society URF
URF\R\211005
Royal Society
https://doi.org/10.13039/501100000288
Kevin Lovelock Royal Society URF
CR24\100825
Horizon 2020 Framework Programme
https://doi.org/10.13039/100010661
CALIPSOplus
730872
Diamond Light Source
https://doi.org/10.13039/100011889
Beamtime Award
SI33378
Diamond Light Source
https://doi.org/10.13039/100011889
Beamtime Award
SI35207
Diamond Light Source
https://doi.org/10.13039/100011889
Beamtime Award
SI36765
Diamond Light Source
https://doi.org/10.13039/100011889
Beamtime Award
SI36196
Helmholtz Centre for Materials and Energy (HZB)
https://doi.org/10.13039/100013110
Beamtime Award
181-06684-ST-1
Helmholtz Centre for Materials and Energy (HZB)
https://doi.org/10.13039/100013110
Beamtime Award
182-07370-ST-1
Helmholtz Centre for Materials and Energy (HZB)
https://doi.org/10.13039/100013110
Beamtime Award
192-08760-ST
Helmholtz Centre for Materials and Energy (HZB)
https://doi.org/10.13039/100013110
Beamtime Award
212-10428-ST
MAX IV Laboratory
Beamtime Award
20220324
MAX IV Laboratory
Beamtime Award
20230605
MAX IV Laboratory
Beamtime Award
20240694
MAX IV Laboratory
Beamtime Award
20241911
MAX IV Laboratory
Beamtime Award
20251059
Soleil Synchrotron
Beamtime Award
20190203
Soleil Synchrotron
Beamtime Award
20200483
Soleil Synchrotron
Beamtime Award
20210460
Soleil Synchrotron
Beamtime Award
20220667
Soleil Synchrotron
Beamtime Award
20240614
Publication details
Publication date: 13 August 2026
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01706
URL for this record: https://researchdata.bath.ac.uk/1706
Related papers and books
Parker, L. G., Towers Tompkins, F. K., Seymour, J. M., Gousseva, E., Smith, C. D., Bennett, R. A., Ferrer, P., Grinter, D. C., Kolbeck, C., Hein, D., Wartner, G., Seidel, R., CeĢolin, D., Temperton, R., Palgrave, R. G., Matthews, R. P., and Lovelock, K. R. J., 2026. Element-Specific Donor Numbers for Anions. Journal of the American Chemical Society. Available from: https://doi.org/10.1021/jacs.6c06567.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Kevin R. J. Lovelock
Faculty of Engineering & Design
Architecture & Civil Engineering
