Independent of the AQM subset, the information for each molecular structure is stored in a Python dictionary (dict) type containing all relevant properties and recorded in groups in HDF5 file format . HDF5 keys to access the atomic numbers, atomic positions (coordinates), and physicochemical properties in each dictionary are provided in Table . List of physicochemical properties in the AQM subsets, i.e., AQM-gas (without solvent) and AQM-sol (with solvent). Each property is represented by a symbol (with units and dimensions) and can be found in the HDF5 files using the corresponding HDF5 keys. Different property types are distinguished as follows: structural (S), molecular (M), atom-in-amolecule (A), ground-state (G), and response (R). Different levels of theory are indicated as follows: DFTB3+MBD (TB), PBE0 (P0), and PBE0+MBD (P0M). The P0M label indicates which properties explicitly include dispersion interactions. GBSA and MPB implicit solvent models of water have also been considered for structure optimization and property calculation of the set of molecules in AQM-sol, respectively. E h and a 0 refer to the atomic units of energy (Hartree) and length (Bohr radius), respectively.