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The interactions between NH3, its methylated and chlorinated derivatives and CS2 are investigated by ab initio CCSD(T) and density functional BLYP‐D3 methods. The CCSD(T)/aug‐cc‐pVTZ calculated interaction energies of complexes characterized by the S···N chalcogen bonds range between −1.71 and −2.78 kcal mol−1. The S···N bonds are studied by atoms in molecules, natural bond orbital, and noncovalent...
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