Dataset supporting the article 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies'

All component data for calculating Density Functional Theory-based protein-ligand binding energies using three different approaches: the total energy, a sum of pairwise energies, and a sum of pairwise and three-body energies. Data is also presented comparing three types of basis set superposition error corrections: no-corrections, global corrections, and local corrections. Timings are also given for each type of correction. Finally, a selection of four-body energy terms is given as an example. All calculations performed using Gaussian 16. Raw data for manuscript 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies' by Schulze and Cafiero.

本数据集包含采用三种不同方法计算基于密度泛函理论（Density Functional Theory, DFT）的蛋白质-配体结合能所需的全部组分数据：总能量、成对能量之和，以及成对与三体能量之和。数据集同时提供了三类基组重叠误差（basis set superposition error, BSSE）校正方式的对比数据，分别为无校正、整体校正与局域校正，并给出了每种校正方式的运行耗时。此外，本数据集还选取了四体能量项作为示例进行展示。所有计算均通过Gaussian 16完成。本数据集为Schulze与Cafiero合著的论文《基于密度泛函理论的蛋白质-配体结合能的成对可加性与三体贡献》的原始数据。