Data set for Ligand additivity relationships enable efficient exploration of transition metal chemical space

Name: Data set for Ligand additivity relationships enable efficient exploration of transition metal chemical space
Creator: Arunachalam, Naveen; Chu, Daniel B. K.; Oldenstaedt, Jonas; Kulik, Heather J.; Gugler, Stefan; Meyer, Ralf; Janet, Jon Paul; Taylor, Michael G.; Nandy, Aditya; Duan, Chenru
Published: 2022-10-19T00:00:00+08:00

Zenodo2022-10-19 更新2026-04-07 收录

过渡金属配合物DFT计算

配体加和性关系

数据链接：

https://zenodo.org/record/7224793 数据链接链接失效反馈

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资源简介：

Dataset of transition metal complexes curated in pickle files and comma delimited format, scripts for CSD curation, and computed DFT properties for associated manuscript.

提供机构：

Arunachalam, Naveen; Chu, Daniel B. K.; Oldenstaedt, Jonas; Kulik, Heather J.; Gugler, Stefan; Meyer, Ralf; Janet, Jon Paul; Taylor, Michael G.; Nandy, Aditya; Duan, Chenru

创建时间：

2022-10-19