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).