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Figure 5
Selected strongly interacting dimers. Dimer interaction energies (in kJ mol−1) for harmonic refinement are given in brackets in the order optimized/HARanis/IAM/MM/MM(freeXH). (a) PT-2(Cl), dimer 1 (E = −60.6/−61.8/−40.1/−60.3/−64.4). (b) PT-8(Br), dimer 10 (E = −55.7/−53.7/−37.9/−53.6/n/a). (c) PT-10(I), dimer 1 (E = 26.9/23.4/22.6/23.8/n/a). (d) PT-11, dimer 1 (E = −27.2/−27.9/−13.3/−26.9/−23.3).

IUCrJ
Volume 6| Part 5| September 2019| Pages 868-883
ISSN: 2052-2525
https://doi.org/10.1107/S2052252519007358