Molecular Geometries and Energies for "Reorganization Energy Predictions with Graph Neural Networks Informed by Low-Cost Conformers"
收藏DataCite Commons2025-01-28 更新2025-05-07 收录
下载链接：
https://figshare.com/articles/dataset/Molecular_Geometries_and_Energies_for_Reorganization_Energy_Predictions_with_Graph_Neural_Networks_Informed_by_Low-Cost_Conformers_/28297328
下载链接
链接失效反馈官方服务：
资源简介：
Data and implementation of ChIRo and SchNet for "Accelerating Organic Electronic Materials Design with Low-Cost Molecular Reorganization Energy Predictions"Contains molecular geometries, electron affinities, and ionization energies for a dataset used to train organic molecule reorganization energies in the following paper:<i>J. Phys. Chem. A</i> 2023, 127, 15, 3484–3489https://doi.org/10.1021/acs.jpca.2c09030
提供机构：
figshare
创建时间：
2025-01-28
