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. 2014 Aug 27;10(10):4633–4643. doi: 10.1021/ct500394t

Figure 4.

Figure 4

Comparison of relative energies (in kcal/mol) for (a) 2 (39 unique structures), (b) 6 (152 unique structures), and (c) 15 EAN ion-pair clusters (204 unique structures), computed using DFTB3 and M06-2X/6-311G(d,p). DFTB3 energies are fully optimized, M06-2X/6-311G(d,p) are single-point energies. (d) Binding energies (kcal/mol per ion pair) for EAN clusters, as a function of cluster size, computed using DFTB3 and M06-2X/6-311G(d,p). Corresponding data for PAN and BAN are included in the Supporting Information (Figure S1).