How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach

Dataset for the paper "How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach" published to Journal of Chemical Information and Modelling.
The Dataset contains all the AIMAll calculations for each step of the intrinsic reaction coordinate of the HIV Protease hydrolysis described in the main manuscript and .xlsx files for all the REG-IQA results of the analyses pursued.

本数据集配套于发表于《Journal of Chemical Information and Modelling》（《化学信息与建模杂志》）的论文《密度泛函理论（Density Functional Theory, DFT）团簇的原子级洞察计算：REG-IQA方法》（How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach）。数据集包含主文稿中所述HIV蛋白酶水解反应内禀反应坐标各步骤的全部AIMAll计算结果，以及涵盖所有所开展分析的REG-IQA结果的.xlsx格式文件。