Electronic Structure Data for "Design of Covalent Organic Frameworks through on-the-fly Batch-based Bayesian Optimization"

This is a dataset of 1736 potential building blocks for the construction of covalent organic frameworks (COF). Electronic structures were calculated with the GFN1-xTB tight binding DFT approach as implemented in the xTB package (v6.2.3). The dataset contains all necessary inputs and outputs from these calculations. Structures were optimised with xTB's internal normal coordinate rational function optimizer (ANCopt) at the default geometry convergence criterion. The dataset contains calculations for two major parameters determining the suitability of the resulting COFs as an organic semiconductor, specifically, the approximate energy alignment of the homo level and the reorganization free energy.本数据集包含1736种可用于构建共价有机框架（Covalent Organic Frameworks，COF）的潜在构筑单元。其电子结构采用xTB软件包（v6.2.3）中实现的GFN1-xTB紧束缚密度泛函理论（Density Functional Theory，DFT）方法进行计算。本数据集涵盖该类计算所需的全部输入与输出文件。所有结构均通过xTB内置的正则坐标有理函数优化器（ANCopt），以默认几何收敛准则完成优化。 本数据集包含两类关键参数的计算结果，这两类参数决定了所得共价有机框架作为有机半导体的适用性，具体为最高占据分子轨道（Highest Occupied Molecular Orbital，HOMO）能级的近似能量对齐情况，以及重组自由能。