How to cite this Dataset
Cafiero, Mauricio (2024): Dataset supporting the article 'The role of exact exchange and empirical dispersion in density functional theory-based three-body non-covalent interactions'. University of Reading. Dataset. https://doi.org/10.17864/1947.001323
Description
All component data for calculating density functional theory-based total and three-body interaction energies for a set of 20 three-body molecular complexes.
Complexes are taken from a benchmark dataset (Ochieng S, Patkowski K, Physical Chemistry Chemical Physics (2023) 25(42) 28621-28637). Data is also presented showing the basis set convergence behaviour of the interaction energies. All calculations performed using Gaussian 16. Raw data for manuscript 'The role of exact exchange and empirical dispersion in density functional theory-based three-body non-covalent interactions'.
| Resource Type: | Dataset |
|---|---|
| Creators: | Cafiero, Mauricio  ORCID: https://orcid.org/0000-0002-4895-1783 |
| Rights-holders: | University of Reading |
| Data Publisher: | University of Reading |
| Publication Year: | 2024 |
| Data last accessed: | 26 July 2024 |
| DOI: | https://doi.org/10.17864/1947.001323 |
| Metadata Record URL: | https://researchdata.reading.ac.uk/id/eprint/1323 |
| Organisational units: | Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry |
| Participating Organisations: | University of Reading |
| Keywords: | DFT, Density Functional Theory, three-body |
| Rights: | |
| Data Availability: | OPEN |
