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

Abstract

<p>Dataset for the paper "How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach" published to<i> Journal of Chemical Information and Modelling</i>.</p><p>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.</p&gt