The xyz geometries of the QM9 molecules were extracted from the logfiles available in the Figshare repository. We used those geometries to calculate the energies using the post-SCF method as implemented in the SCM software package. For all the post-SCF functionals, the GGA level energy was computed using the PBE method. We run three separate calculations with the SZ, DZP, and TZP basis set for the 133K molecules. We also computed the single point energy of the same geometries using the XTB semi-empirical method as implemented in the xtb package. The SCF convergence criteria for the DFT calculation was the default one of ADF (1e -6 Hartree) and for the XTB calculation, the SCF convegence criteria was set the default value of 1e -6 Hartree.