In order to conduct the aforementioned calculations, a number of structures were generated from molecules appearing in the original QM9 database. The whole process is visualised in Figure . The original database was queried for molecules containing fluorine. Based on SMILES representation of the chosen molecules, new structures were generated by simple replacement of F to Cl. The resulting SMILES were employed to produce a set of input files to conduct the calculations. Initial geometries were generated with RDKit EmbedMolecule method which uses ETKDG method . In compliance with the original QM9 database, B3LYP method was used in these calculations. Although due to initial plan to make calculations for molecules with F exchanged with not only Cl but also Br and I, the def2-svp basis set was chosen. Dipole moments and polarizabilities of molecules were calculated using CCSD method. In the case of failure, the calculations were firstly repeated with enabled second order SCF.