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Figure 5
Mol­ecule pairs IIIa/IIIb: (x + [{1\over 2}], −y + [{1\over 2}], z + 1 (top) and x − [{1\over 2}], −y + [{1\over 2}], z + 1 (bottom). Values of energies by pair: Etot = −30.0 kJ mol−1, Ecoul = −11.3 kJ mol−1, Epol = −4.5 kJ mol−1, Edisp = −36.0 kJ mol−1, Erep = 21.8 kJ mol−1. Inter­action energies were calculated using PIXEL3.1 (Gavezzotti, 2003BB9, 2008BB10) based on densities computed with G09 using the mp2/6–31** level of theory.

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