Research Data for "The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores"

Research data underlying the manuscript "The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores" by P. Kimber, P. Goddard, I. A. Wright, and F. Plasser.<br>Content (names of folders and files are given in <b>bold face</b>)<br>Computations were performed on Cz-AQ (<b>AQ</b>), Cz-BDT <b>BDT</b>), Cz-BDF (<b>BDF</b>), Cz-BDT-SO2 (<b>BDT-SO2</b>) as defined in the text.<br>These folders contain subfolders for:- <b>OPT.wB97X-V</b>: Geometry optimisation at the wB97X-V level using <b>Ci</b> and <b>C2</b> symmetry<br>- <b>VEX</b>: Vertical excitations in gas phase using the methods described in the text- <b>EX_OPT_wPBEh</b>: Optimisation of excited state minima in solution using LR-PCM including vertical excitations (<b>VEX</b>) at the optimised geometries- <b>state-specific-solvation</b>: ptSS, SS-PCM, and UKS/PCM single point jobs as defined in the text<br>The folders contain the following files- <b>coord.qcin</b>: Input geometry for Q-Chem- <b>final.xyz</b>: Final geometry after geometry optimisation- <b>qchem.in</b>: Input file for Q-Chem- <b>qchem.out</b>: Output file for Q-Chem<br>