Following the procedure in Ref. 58, we investigated four key geometric properties for the optimized geometries of the complex in both gas phase and in a Next we performed MD simulations on the phenol-water complex system starting from optimized geometries obtained from the respective methods. Within the NVT ensemble at 270 K, all MD simulations are performed for 10 ps, with the first 2 ps used for equilibration and the remaining 8 ps for data collection. The geometric properties as well as their standard deviation during the later 8 ps MD simulations are also shown in Table . Note that we only performed the simulation in the aqueous phase because in the gas phase, the phenol-water easily dissociates at the picosecond time scale. the past studies, this stronger hydrogen bond is likely to be physically correct, although the absence of experimental data on the position of the hydrogen atom makes it challenging to reach a definitive conclusion.