While one would not expect such a strict ordering of fluoride anions in real Si-CHA samples, it points to a tendency to maximize F-F distances between fluoride anions located in adjacent d6r units. Although this appears to be the main factor determining the energetic ordering of the models considered, it is worth noting that that there is also an energy difference of about 3 to 4 kJ mol -1 between sites associated with the same equatorial Si-O-Si linkage. This difference can indeed be attributed to attractive interactions with the OSDA molecules, as the F-N distances are shorter for the sites in the "upper" part of the d6r cage (F@Si1_1 and F@Si1_2).