The first part of this section presents the results of the DFT optimisations, with most emphasis on the local structure of the d4r units. The second part addresses the AIMD simulation results. After giving a brief overview of the RMSDs of framework atoms and fluoride anions, the local environments of fluoride anions are investigated in more detail by analysing RDFs and AIMD average structures. As the behaviour differs considerably as a function of framework composition, these results are presented separately for each zeotype. The role of OSDA dynamics and framework-OSDA hydrogen bonds is discussed in the last part.