The most significant variations in the Δ%ΔEelestat values are observed in the case of species containing triply charged anions, in particular nitride. The same species have the largest standard deviation in the values of their Pauli repulsion values, Table . In fact, a balance between these two energy components, which are defined at the first steps of the EDA approach, defines the magnitude of the orbital interaction energy and therefore the covalent character of the molecule. The fragmentation paths involving dissociation of highly charged anions in their early stages, e.g. paths 4 and 5, result in significantly larger Pauli repulsion components than the paths in which cations are dissociated first, e.g. paths 8 and 9, Table .