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Several homodimers have been taken into account, highlighting the capacity of these compounds to act both as electron donor and acceptor. The main properties studied were geometries, binding energy (E<jats:sub>b<\/jats:sub>), and molecular electrostatic potential (MEP). Given the wide application of chalcogen bonds, and more specifically of cyano\u2010chalcogen moieties in molecular recognition, natural bond orbital (NBO), \u201catoms\u2010in\u2010molecules\u201d (AIM), and electron density shift (EDS) analysis were also used to analyse the different noncovalent interactions upon complexation. 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