| Abstract
| - The performance of a density functional theory approach in calculating the equilibrium bond length, dipolemoment, and harmonic vibrational frequency in a series of group 6 (Cr, Mo, W) transition metal-containingdiatomic molecules is evaluated. Using flexible basis sets comprised of Slater type functions, a wide rangeof exchange-correlation functionals is investigated. Comparing with known experimental values and publishedresults from high-level theoretical calculations, the most suitable functional form is selected. The importanceof relativistic effects is checked, and predictions are made for several unknown dipole moments. The bestagreement with experimental parameters is obtained when using a general gradient approximation, whilespecial and hybrid functional forms give less accurate results.
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