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Figure 3
Mol­ecule pairs Ia/Ib: x − 1, y, z (top) and x + 1, y, z (bottom). Values of energies by pair: Etot = −55.9 kJ mol−1, Ecoul = −21.4 kJ mol−1, Epol = −10.0 kJ mol−1, Edisp = −79.5 kJ mol−1 and Erep = 55.0 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.

ISSN: 2056-9890
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