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For seven difficult diatomic molecules, O 2 , F 2  - , Cl 2  - , SiF, SiCl, ClO and MgO, spectroscopic constants, R e , B e , ω e , ω e x e , and D 0 , have been calculated by two computational methods, MR-ACPF and CCSD(T). The sequence of aug-cc-pVnZ+ basis sets has been used, and for O 2 , subsequent extrapolation of the total energies has been performed. In particular, new bond lengths for F 2  -  and Cl 2  -  are presented, and the established experimental dissociation energies for SiF and SiCl are corrected. The dissociation energy of the O 2  molecule has been calculated by different methods, overcoming the deficiencies of the aug-cc-pVnZ basis sets, at an accuracy of at least 0.3 kcal mol -1 .

Molecular Properties of Computationally Difficult Diatomic Systems: O 2 , F 2 - , Cl 2 - , SiF, SiCl, ClO and MgO