system using the same B3LYP-D3(BJ)/def2-TZVP optimized geometry as used in the other parts of this work. Three basis sets of increasing quality, i.e., DZVP, TZVP and TZV2P, were investigated. DFT Calculations employed a mixed Gaussian and plane waves approach 2 implemented in the CP2K program version 5.1. Goedecker-Teter-Hutter pseudopotentials were utilized to describe core electrons of the atoms. The valence states were described with the Gaussian-type MOLOPT basis set with less diffuse primitives from the CP2K package. 7