Data for: Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms

This repository provides additional data to accompany the paper: "Transferability of Buckingham Parameters for Short-range Repulsion between Topological Atoms" J. J. K. Chung, M. L. Brown, P. L. A. Popelier Journal of Physical Chemistry A (2024) DOI: doi.org/10.1021/acs.jpca.4c02048 The paper investigates the behaviour and transferability of the A and B parameters in the repulsive term of a Buckingham potential fitted to IQA energies.

This repository contains the associated data, including: • Values and RMSE of the fitted parameters • Raw data from the energy calculations • Monomer geometries • RMSE used to quantify transferability The software and settings used to generate this data can be found in the main article and supporting information.