IRES-KIEA Exploration I: Local Sensitivity-driven Refinement
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/10013791
下载链接
链接失效反馈官方服务：
资源简介：
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.
创建时间：
2024-01-15
