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

<p dir="ltr">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.</p><p dir="ltr"><u>Content</u> (names of folders and files are given in bold face)</p><p dir="ltr">The folders (<b>anthracene</b>, <b>benzene</b>, ...) correspond to the different molecules as shown in Chart 1 of the main text.</p><p dir="ltr">Each folder contains:</p><ul><li><b>molecule</b>: molecular geometry (Bohr)</li><li><b>qchem.[in/out]</b>: input/output for Q-Chem</li><li><b>libwfa_summ.txt</b>: Summary of libwfa analysis</li></ul><p></p>