Property calculations for AQM-gas molecules were computed using PBE0+MBD level, while, for AQM-sol molecules, the modified Poisson-Boltzmann (MPB) model of water was also considered. The MPB model solves the size-modified Poisson-Boltzmann equation for the implicit inclusion of electrolytic solvation effects into DFT calculations. It also includes a model for the well-known Stern layer that separates the diffusing ions from the solvation cavity by introducing non-mean-field ion-solute interactions. For these calculations, we have used the FHI-aims code (version 221103) together with "tight" settings for basis functions and integration grids. Energies were converged to 10 -6 eV and the accuracy of the forces was set to 10 -4 eV/Å. The convergence criteria used during self-consistent field (SCF) optimizations were 10 -3 eV for the sum of eigenvalues and 10 -6 electrons/Å 3 for the charge density.