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The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions [OCN] -, [SCN]have been investigated ab initio at the RHF/6-31G(d), RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels. The thermodynamic stability of the HNCO and HNCS molecules was shown to be higher than that of the HOCH and HSCN molecules, respectively.The following series of the alteration of the protolytes strength HSCN > HOCH, HNCS > HNCO, HOCN > HNCO, HSCN > HNCS wasdoi:10.2298/jsc0510183p fatcat:5oi5dvx2fnfg5iubtxbq6a6au4