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.