Data for "Learning the limits: how data, diversity, and representation control machine-learning predictions of reorganisation energy"
收藏DataCite Commons2026-02-19 更新2026-05-07 收录
下载链接：
https://pureportal.strath.ac.uk/en/datasets/fbb78cbc-64e5-4c24-983a-d258a1e92367
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资源简介：
This dataset contains Simplified Molecular Input Line Entry Systems and reorganisation energies, in a comma separated file format which was created for the purposes of reorganisation energy prediction using machine learning. The reorganisation energy was calculated at the B3LYP/3-21G* level of theory using Gaussian 16.
提供机构：
University of Strathclyde
创建时间：
2026-02-12
