Data for the paper "SITH: A Quantum-Chemical Framework for Predicting Bond Destabilization in Stretched Molecules"
Abstract
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"
Fields of Study & Subjects
Advanced Chemical Physics Studies
Advanced Physical and Chemical Molecular Interactions
Spectroscopy and Quantum Chemical Studies
Publication details
- Journal / source
- Max Planck Digital Library
- Publication date
- 26 January 2026
- Document type
- Dataset