Data for the paper "SITH: A Quantum-Chemical Framework for Predicting Bond De...

This repository contains the data and scripts to reproduce the energy distribution analysis claculated with SITH, which is a novel method that decomposes the total electronic...本代码仓库包含可复现基于SITH计算得到的能量分布分析的相关数据与脚本，该方法是一种可分解总电子[原文表述未完整]的新型方法。