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Figure 8
Mol­ecule pairs VIa/VIb, (x − [{3\over 2}], −y + [{3\over 2}], −z + 1 (left) and x − [{3\over 2}], −y + [{3\over 2}], −z + 1(right). Values of energies by pair: Etot = −11.3 kJ mol−1, Ecoul = −3.3 kJ mol−1, Epol = −2.2 kJ mol−1, Edisp = −15.5 kJ mol−1, Erep = 9.6 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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