calculations, were performed with the extended semiempirical tight-binding method GFN2-xTB, as implemented in the xTB package (version 6.4.0). In the GFN2-xTB calculations the implicit ethanol solvation was performed using the ALPB (from Analytical Linearized Poisson-Boltzmann) method. The periodic calculations with the GFN2-xTB were performed with the DFTB+ code (version 21.2). Accurate DFT calculations of periodic systems are performed using the Meta-Generalized Gradient Approximation, non-local SCAN+rVV10 exchange-correlation functional, as implemented in the Vienna ab initio Package (VASP, version 6.0). The plane wave kinetic energy cutoff was 500 eV. The projector augmented wave (PAW) method was used to describe the interactions between atomic cores and valence electrons. Finally, the AIMD simulations were carried out with CP2K code, with a 1 fs timestep. The PBE exchange-correlation functional was employed, 55 using double-ζ basis sets with Goedecker-Teter-Hutter (GTH) pseudopotentials, 56 with 1, 4, 5, 6, and 12 valence electrons for H, C, N, O, and Zn atoms respectively. Dispersion was included via Grimme's D3 method. The NVT ensemble was employed, with the density of the system being that of liquid ethanol at the temperature of the AIMD run, namely 300 K.