Molecular Structures and Quantum Chemical Properties Across Four Charge–Spin States

This HDF5 dataset contains molecular structures and quantum-chemical properties across four charge–spin states: 120,280 neutral singlets (charge 0, multiplicity 1), 101,772 cation singlets (charge +1, multiplicity 1), 101,727 anion singlets (charge −1, multiplicity 1), and 107,399 neutral doublet radicals (charge 0, multiplicity 2). In total, it provides 431,178 molecular snapshots, 427,134 associated molecule records, and 1,154 molecular formula records. The snapshot geometries contain 7,618,001 atom occurrences in total, counted across snapshots.

Each snapshot stores atomic numbers, Cartesian coordinates, bonding and formal-charge information, and available quantum-chemical properties such as energies, forces, orbital energies, vibrational data, atomic charges, and spin densities. Associated molecule records include SMILES, charge, spin multiplicity, and molecular descriptors. Records and internal links use UUIDv4 identifiers. The HDF5 file provides compressed UTF-8 JSON records, offset arrays, and lookup indices for local access without a database connection.