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<p>We present the CHAL336 benchmark set—the most comprehensive database for
the assessment of chalcogen-bonding (CB) interactions. After careful selection of suitable systems and identification of three high-level reference methods, the set comprises
336 dimers each consisting of up to 49 atoms and covers both σ- and π-hole interactions across four categories: chalcogen-chalcogen, chalcogen-π, chalcogen-halogen,
and chalcogen-nitrogen interactions. In a sub… Show more
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