University of Reading Research Data Archive

Dataset supporting the article 'The role of exact exchange and empirical dispersion in density functional theory-based three-body non-covalent interactions'

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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 logoORCID: https://orcid.org/0000-0002-4895-1783
Rights-holders: University of Reading
Data Publisher: University of Reading
Publication Year: 2024
Data last accessed: 22 June 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
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Data Availability: OPEN

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