Supplementary Material for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet"
Contact: r.pollice@rug.nl and aspuru@utoronto.ca
This repository contains template input files (inputs), computation results (results), optimized geometries (xyzs), a list of all compounds studied in the paper together with their SMILES (numbers_smiles.txt), and a list of compound labels discussed in the main text of the paper (main_si_numbers.txt). The xyz files are provided as split tar archive. To combine and extract this archive, you can use the following command: cat xyz.tar.part.* | tar -x
