IRES-KIEA Exploration I: Local Sensitivity-driven Refinement

This repository contains the data for the automated reaction network exploration of the Eschenmoser-Claisen rearrangements of allyl alcohol and furfuryl alcohol using local sensitivity analysis as a measure for the targeted network refinement, as presented in Bensberg, M.; Reiher, M., Uncertainty-aware First-principles Exploration of Chemical Reaction Networks, **2023** arXiv, DOI: 10.48550/ARXIV.2312.15477. Furthermore, it contains the data for the expoloration of the network of the Eschenmoser--Claisen rearrangement of allyl alcohol explored without refinement and the electronic structure model combinations PBE0-D3//GFN2 as well as DLPNO-CCSD(T)//PBE-D3.