Research Data for: "Understanding and Tuning Singlet-Triplet (S1/T1) Energy Gaps in Planar Organic Chromophores"

Research data underlying the manuscript "Understanding and Tuning Singlet-Triplet (S1/T1) Energy Gaps in Planar Organic Chromophores" by Weixuan Zeng, Cheng Zhong, Hugo Bronstein, and Felix Plasser.Content (names of folders and files are given in bold face)The folders (anthracene, benzene, ...) correspond to the different molecules as shown in Chart 1 of the main text.Each folder contains:molecule: molecular geometry (Bohr)qchem.[in/out]: input/output for Q-Chemlibwfa_summ.txt: Summary of libwfa analysis