Dataset of molecular dual-atom site complexes for catalysis

Dual-atom site catalysts (DACs) are characterized by two adjacent metal centers embedded within a well-defined coordination environment. The close proximity of the metal sites enables cooperative interactions, allowing more flexible tuning of adsorption energetics and reaction pathways. To accelerate rational design, screening, and comparative analysis of DACs, standardized, reusable computational datasets are essential. In this work, we present a dataset of molecular DACs (i.e., complexes) in a human- and machine-readable Atomic Simulation Environment (ASE)-native JSON format. The data were generated using an automated computational workflow, which has been made available on Zenodo. Geometry optimizations and single-point calculations were performed using density functional theory. For each catalyst, the optimized structure is provided together with single-point geometric, energetic, and electronic properties.