Dataset of molecular Dual-Atom Site complexes for catalysis

The dataset version 1.0 contains 44 190 molecular dual-atom site catalysts (DAC), provided as a single ASE-native JSON file. Each entry contains the optimized catalyst geometry, along with the default structural and chemical information required to reconstruct the system in ASE. In addition, geometric, energetic, and electronic properties obtained from single-point calculations, including atom-resolved properties derived via xTBML post-processing, are included. Associated meta-data records of the identities of the metal centers and ligand fragments, the total molecular charge and spin multiplicity, and the optimization and single-point calculation settings are included, ensuring full reproducibility.