Supporting Data for Ligand Field Tuning of Photoreactivity: Contrasting Low-spin and High-spin Fe(III)-Azido Complexes
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This repository contains all relevant computational data related to the publication "Ligand Field Tuning of Photoreactivity: Contrasting Low-spin and High-spin Fe(III)-Azido Complexes". The dataset is split into the raw quantum chemical data and notebooks for analysis, which operate on the enclosed data.
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Zenodo创建时间：
2025-09-03
