Data for the paper "SITH: A Quantum-Chemical Framework for Predicting Bond Destabilization in Stretched Molecules"
收藏DataCite Commons2026-04-15 更新2026-05-04 收录
下载链接：
https://edmond.mpg.de/citation?persistentId=doi:10.17617/3.MW21DN
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资源简介：
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 energy change of a stretched molecule into contributions from individual degrees of freedom. All the results are presented in the paper "SITH: A Quantum-Chemical Framework for Predicting Bond Destabilization in Stretched Molecules"
提供机构：
Edmond
创建时间：
2026-01-26
