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.Content (names of folders and files are given in bold face)Computations were performed on Cz-AQ (AQ), Cz-BDT BDT), Cz-BDF (BDF), Cz-BDT-SO2 (BDT-SO2) as defined in the text.These folders contain subfolders for:- OPT.wB97X-V: Geometry optimisation at the wB97X-V level using Ci and C2 symmetry- VEX: Vertical excitations in gas phase using the methods described in the text- EX_OPT_wPBEh: Optimisation of excited state minima in solution using LR-PCM including vertical excitations (VEX) at the optimised geometries- state-specific-solvation: ptSS, SS-PCM, and UKS/PCM single point jobs as defined in the textThe folders contain the following files- coord.qcin: Input geometry for Q-Chem- final.xyz: Final geometry after geometry optimisation- qchem.in: Input file for Q-Chem- qchem.out: Output file for Q-Chem

本研究数据集构成了P. Kimber、P. Goddard、I. A. Wright和F. Plasser所著论文《推动-拉拽型染料分子中激发态特性、结构弛豫及对称性破缺在延迟荧光活性中的作用》的研究基础。数据内容（包括文件夹和文件的名称，以下用粗体表示）如下：计算工作在Cz-AQ（AQ）、Cz-BDT（BDT）、Cz-BDF（BDF）以及Cz-BDT-SO2（BDT-SO2）上进行，具体定义见正文。这些文件夹包含以下子文件夹：- OPT.wB97X-V：在wB97X-V级别使用Ci和C2对称性进行几何优化- VEX：气相中的垂直激发，采用文中描述的方法- EX_OPT_wPBEh：在优化几何结构下，利用LR-PCM优化激发态最小值，包括垂直激发（VEX）- state-specific-solvation：ptSS、SS-PCM和UKS/PCM单点作业，具体定义见正文。文件夹中包含以下文件：- coord.qcin：Q-Chem的输入几何形状- final.xyz：几何优化后的最终几何形状- qchem.in：Q-Chem的输入文件- qchem.out：Q-Chem的输出文件