Synthetic anion receptors are designed to increase the selectivity for anions. Neutral host ligands like bambus[6]uril or calix[6]cryptureas can ensure the stabilization of small anions by hydrogen bonds. The large and robust molecules have cavities in the form of tubes or baskets where the optimal size of the anion forms stable complexes. A new methodology was used to calculate the stability of some complexes, and based on the results, complexes of perfluorobutane sulfonate (PFBS–) were taken into consideration to analyze the stability of calix[6]arene and pillar[6]arene derivatives. The calculations showed reasonable logK values in some cases (logK ∼ 6–9) which can lead us to find a non-extreme way to extract the environmentally harmful species from nature.