Geometry optimizations were carried out using the Gaussian 16 33 implementation of the ωB97XD exchange-correlation functional and the def2-TZVP basis set. In each isomer, the calculations, including frequency analysis to ensure minima, were performed in the gas phase for both the bare molecules and the water clusters. The only exception is the microsolvation cluster of 4-TP, for which the geometry was optimized in the presence of the implicit water solvent approximation, due to difficulties encountered in reaching convergence in the gas phase. The microsolvation structure of 2-TP was inspired by the previous molecular dynamics simulations performed on the isomer. In contrast, the corresponding geometries for microsolvation of 3-TP and 4-TP were independently generated by analogy with 2-TP.