1. ABOUT THE DATASET ------------ Title: Dataset supporting the article 'The role of exact exchange and empirical dispersion in Density Functional Theory-based three-body non-covalent interactions' Creators: Mauricio Cafiero (ORCID: 0000-0002-4895-1783) Organisation: University of Reading Rights-holders: University of Reading Publication Year: 2024 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 behavior 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'. Cite as: 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 Related publication: M. Cafiero (2024) 'The role of exact exchange and empirical dispersion in Density Functional Theory-based three-body non-covalent interactions.' Journal of Physical Chemistry A, 128 (40). pp. 8777-8786. https://doi.org/10.1021/acs.jpca.4c03262 Contact: m.cafiero@reading.ac.uk 2. TERMS OF USE ------------ Copyright 2024 University of Reading. This dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/. 3. PROJECT AND FUNDING INFORMATION ------------ Title: A novel dynamic Density Functional Theory method for analysing multi-scale ligand/protein interactions Dates: Sept. 2022- August 2023 Funding organisation: The Royal Society of Chemistry Grant no.: Research Enablement Grant (E21-9051333819) 4. CONTENTS ------------ File listing 3Body_DFT_Interactions_Cafiero.xlsx This file contains 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 behavior 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." Tab Contents S1. Summary TZ Total and three-body interaction energies for 10 global minimum structures from the benchmark calculated using the aug-cc-pVTZ basis set and various DFT methods. All Calculations performed with Gaussian 16. S2. Raw TZ Raw data for total and three-body interaction energies for 10 global minimum structures from the benchmark calculated using the aug-cc-pVTZ basis set and various DFT methods. All Calculations performed with Gaussian 16. S3. Summary QZ Total and three-body interaction energies for 10 global minimum structures from the benchmark calculated using the aug-cc-pVQZ basis set and various DFT methods. All Calculations performed with Gaussian 16. S4. Raw QZ Raw data for total and three-body interaction energies for 10 global minimum structures from the benchmark calculated using the aug-cc-pVQZ basis set and various DFT methods. All Calculations performed with Gaussian 16. S5. Summary def2QZVPP Total and three-body interaction energies for 10 global minimum structures from the benchmark calculated using the def2-QZVPP basis set and various DFT methods. All Calculations performed with Gaussian 16. S6. Raw def2QZVPP Raw data for total and three-body interaction energies for 10 global minimum structures from the benchmark calculated using the def2-QZVPP basis set and various DFT methods. All Calculations performed with Gaussian 16. S7. Summary LM Total and three-body interaction energies for 10 local minimum structures from the benchmark calculated using the aug-cc-pVTZ basis set and various DFT methods. All Calculations performed with Gaussian 16. S8. Raw LM Raw data for total and three-body interaction energies for 10 local minimum structures from the benchmark calculated using the aug-cc-pVTZ basis set and various DFT methods. All Calculations performed with Gaussian 16. S9. Summary Tables Summary data tables from S1-S8 used for the manuscript. Acronyms Variables TZ Triple-zeta, aug-cc-pVYZ QZ Quadruple-zeta, aug-cc-pVQZ LM Local Minimum Eint Total interaction energy for complex E3int 3-body-only interaction energy for complex DFT Density Functional Theory 5. METHODS ----------- The methods below are adapted from the manuscript named above which has been submitted to review to the journal named above. All referenced figures and equations can be found in the manuscript. The structures of 20 molecular complexes were taken from the benchmark work of Ochieng and Patkowski. These 20 complexes are made up of ten unique molecular complexes of biochemical relevance which each have a global minimum structure and a local minimum structure with different prominent intermolecular forces than the global minimum. The ten global minimum structures were used for the broad evaluation of the ability of DFT methods and basis sets to accurately model the three-body energies, and the ten local minimum structures were used with only the four most accurate DFT methods and one basis set. The ten global minimum structures were evaluated against the benchmark CCSD(T)/CBS three-body energies with sixteen DFT methods. The sixteen DFT methods were comprised of five "families" of methods with different amounts of non-locality in the form of exact exchange and empirical dispersion: BLYP --> B3LYP --> CAM-B3LYP --> CAM-B3LYP-D3, M06L --> M06 --> M06-2X --> M06-2X-D3, PBE --> HSE --> PBE-D, HCTH --> tHCTH --> tHCTHhy, and B97D3 --> wB97XD. Each of the sixteen DFT-based three-body energies were calculated with the aug-cc-pVTZ basis set, and the CAM-B3LYP-D3, M06-2X, B97D3, and PBE-D three-body energies were also calculated with the aug-cc-pVQZ and def2-QZVPP basis sets to test for basis set convergence. The ten local minimum structures were evaluated against the benchmark CCSD(T)/CBS three-body energies with four DFT methods (CAM-B3LYP-D3, M06-2X, B97D3, and PBE-D) and the def2-QZVPP basis set. Basis set superposition errors (BSSE) for the two and three-body calculations were corrected using the counterpoise method, with orbitals and DFT grid points on the ghost atoms. For the three-body interaction energies, EQ. 4 (from the manuscript), all of the atoms on components j and k were made ghost atoms in the calculation of the energy of the i-th component, etc. For the two-body interaction energies needed to calculate ∆^3 E(i,j,l) (EQ. 2), only atoms on component j were made into ghost atoms for the calculation of the i-th component, that is, the third component in the complex (the k-th component) was not included in the counterpoise calculation. Recent work from the current author has shown that for two-body energies, this local counterpoise correction accounts for most of the BSSE in DFT/aug-cc-pVDZ calculations, and a global counterpoise (including the k-th component) is not necessary. Since this work uses larger basis sets than the referenced work, the quality of the local counterpoise correction should be even higher. All calculations were performed using Gaussian 16.