Data for: Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms
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资源简介：
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: https://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.
创建时间：
2024-05-31
