The molecules in the final populations of the GA searches, obtained using GFN2-xTB, are reevaluated at the DFT level of theory (Figure ). For all DFT calculations ORCA 5 was used. Following Thimm et al, we used PBE /ZORA-def2-TZVP /D3BJ (SARC-ZORA-TZVP for Mo) for single point evaluations using GFN2-xTB structures as well as for geometry optimisation of select molecules, and B3LYP /ZORA-def2-TZVP/D3BJ for single points using the PBE structures. For PBE calculations the Split-RI-J approximation is applied and for B3LYP we used the RIJCOSX approximation. Relativistic effects are treated with the zeroth order regular approximation (ZORA ). See Table for more details. We refer to these levels of theories simple as PBE and B3LYP here after. Thimm et al. used the def2/J auxilliary basis set in their ORCA3 calculations, while we used the larger SARC/J basis set recommended for ZORA calculations with ORCA5. Thimm et al. used the COSMO solvation model, which is no longer available in ORCA5. Instead we used the CPCM model. Due to computational limitations, GFN2-xTB is used to compute free energy contributions.