The AQM dataset considers an extensive array of more than 40 distinct molecular (global) and atom-in-a-molecule (local) QM properties, which were computed to gain insights into the effect of molecule-solvent interactions on structure-property and property-property relationships of large molecules. In Table , we list the properties of gas-phase and solvated molecules, derived from QM calculations performed at the PBE0+MBD level (AQM-gas) and further enhanced with the MPB implicit solvent model of water (AQM-sol), respectively. PBE0+MBD has been chosen as our baseline level of theory for property calculations due to its well-established accuracy and reliability, demonstrated in the description of intramolecular degrees of freedom as well as intermolecular interactions in organic molecular dimers, supramolecular complexes, and molecular crystals . We therefore consider that our QM calculations are suitable to validate the quality of future research utilizing the AQM dataset.