Data for DFT polarization calculations in "Supramolecular assembly of metal halide molecular wires"

Data for DFT polarization calculations in "Supramolecular assembly of metal halide molecular wires"

This dataset is the data for the density functional theory (DFT) calculations used to calculate the polarization of (18-crown-6@Ba)MnBr4.

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, vol. 18, iss. 4, pp. 639-647 (2025).

(This release corrects the magnetic moment in step 4 of the polarization interpolation, improving smoothness of the polarization determination. No final values were affected.)