Progeny Project Geometry and Electronic Structure of Wavy Two-Dimensional Conjugated Metal–Organic Framework Cu3(HFcHBC)2

The dataset contains the geometry and electronic structure information for a wavy two-dimensional conjugated metal–organic framework, which has been published in J. Am. Chem. Soc. 2023, 145, 43, 23630–23638 (DOI: 10.1021/jacs.3c07682). The data of the bulk and monolayer material are included in the package. The geometry optimization and electronic structure calculations were performed using the VASP package.