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Figure 6
Mol­ecule pairs IVa/IVb: −x + [{1\over 2}], −y + 1, z + [{1\over 2}] (left) and −x + [{1\over 2}], −y + 1, z − [{1\over 2}] (right). Values of energies by pair: Etot = −20.7 kJ mol−1, Ecoul = −7.4 kJ mol−1, Epol = −4.4 kJ mol−1, Edisp = −31.3 kJ mol−1, Erep = 22.5 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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