Computational Methodology: All calculations were performed using the FHIaims electronic structure software, in conjunction with i-PI for the MD simulations. The potential energy and atomic force labels were determined at the PBE+MBD level of theory. Two different types of basis sets were employed, referred to as "light" and "tight" within the FHI-aims framework. Trajectories were sampled at a resolution of 1 femtosecond (fs), with a thermostat used to regulate the temperature during simulations.