We apply identical DFT methods to previous approaches . ORCA 5 software was utilized for all DFT computations. The PBE functional is used for the screening process together with a relativistic basis set ZORA-def2-TZVP . For dispersion we use D3BJ . For the final energy refinement we apply B3LYP /ZORA-def2-TZVP/D3BJ. The Split-RI-J approximation was applied in PBE calculations, whereas RIJCOSX approximation was utilized in B3LYP calculations. The zeroth order regular approximation (ZORA ) was used to address relativistic effects.