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 (<b>anthracene</b>, <b>benzene</b>, ...) correspond to the different molecules as shown in Chart 1 of the main text.Each folder contains:<b>molecule</b>: molecular geometry (Bohr)<b>qchem.[in/out]</b>: input/output for Q-Chem<b>libwfa_summ.txt</b>: Summary of libwfa analysis