DFT data set comprises distinct molecules that vary in terms of structure and flexibility. Specifically, for certain molecules like 3, a %Conf score of 90% is achieved by re-optimizing about 25% of the priority list. Conversely, for 4 70% of the conformers need to be re-optimized to exceed 90% %Conf. We recommend that the cut-off for terminating the re-optimization process should be higher than 80%. Depends on the computer system, the user of the CONFPASS may also wish to re-optimize FF structures in batches.