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Figure 7
Mol­ecule pairs Va/Vb: −x + [{3\over 2}], y + 1, z − [{1\over 2}] (left) and −x + [{3\over 2}], y + 1, z + [{1\over 2}] (right). Values of energies by pair: Etot = −14.5 kJ mol−1, Ecoul = −5.0 kJ mol−1, Epol = −2.5 kJ mol−1, Edisp = − 23.4 kJ mol−1, Erep = 16.4 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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