The molecular structures have been taken from Ref. 75, and are shown in Fig. . This test case has been used previously by our group to assess the accuracy of the db-MBE in combination with DFT and our previous implementation using PyAdf and Ams. 44 further to below 3.6 kJ/mol. For the book, cage, and prism isomers, the errors even remain below 1.1 kJ/mol. Note that for the ring isomer, higher-order effects are particularly large. These results obtained with Orca and our new PyAdf implementation are very similar to those reported previously in Ref. 44 with Ams and PyAdf, even though a different basis set has been used. As our new implementation in PyADF is agnostic to the origin of the energies and of the Molden files it processes to obtain the electron densities and