First-principles calculations were employed within the CP2K package, utilizing a hybrid Gaussian plane wave (GPW) scheme. Wave function optimization was performed using matrix diagonalization, and self-consistent field (SCF) convergence was achieved with the aid of Fermi smearing. The molecular orbitals of the valence electrons were expanded into DZVP-MOLOPT-SR-GTH basis sets, whereas the core electrons were described through Goedecker-Teter-Hutter (GTH) pseudopotentials, and the energy cutoff for the plane wave expansion was set to 400 Ry.