Data for TDDFT emission calculations in "Supramolecular assembly of metal halide molecular wires"

This dataset is the data for the time-dependent density functional theory (TDDFT) calculations used to calculate the emission spectra of (18-crown-6@Ba)MnBr4 molecular subunits. Data files are output from ORCA Program Version 5.0.4. A Jupyter notebook is included to generate the figures shown in the Supplementary Information of the following reference. If you use this data, please cite: Heqing Zhu, Cheng Zhu, Han K.D. Le, Daniel Cabeda, Bernard Field, Chuxi Wen, Alexander M. Oddo, Yuxin Jiang, Lihini Jayasinghe, Yu Shan, Lior Verbitsky, Harishankar Jayakumar, Sinéad M. Griffin, Eran Rabani, & Peidong Yang, "Supramolecular assembly of metal halide molecular wires", Nature Chemistry (2025) (under review).本数据集为用于计算(18-冠-6@Ba)MnBr₄分子亚基发射光谱的含时密度泛函理论（time-dependent density functional theory, TDDFT）计算数据。所有数据文件均由ORCA 5.0.4版本程序输出。本数据集附带一份Jupyter笔记本，可用于复现下述参考文献补充材料中的相关图表。 若使用本数据集，请引用如下文献： 朱和清、朱诚、Han K.D. Le、Daniel Cabeda、Bernard Field、文楚熙、Alexander M. Oddo、姜宇欣、Lihini Jayasinghe、单宇、Lior Verbitsky、Harishankar Jayakumar、Sinéad M. Griffin、Eran Rabani、杨培东, "金属卤化物分子线的超分子组装", 《自然·化学》(2025)（审稿中）。