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Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes
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The accuracy of post-B3LYP functionals is analyzed using an open-shell database of Cu(II) dinuclear complexes with well-defined experimental values of the magnetic coupling constants. This database provides a sound open-shell training set to be used to improve the fitting schemes in defining new functionals or when reparametrizing the existing ones. For a large set of representative hybrid exchange-correlation functionals, it is shown that the overall description of moderate-to-strong antiferromagnetic interactions is significantly more accurate than the description of ferromagnetic or weakly antiferromagnetic interactions. In the case of global hybrids, the most reliable ones have 25-40% Fock exchange with SOGGA and PBEO being the most reliable and M06 the exception. For range-corrected hybrids, the long-range corrected CAM-B3LYP and omega B97XD provide acceptable results, and M11 is comparable but more erratic. It is concluded that the reliability of the calculated values is system and range-dependent, and this fact introduces a serious warning on the blind use of a single functional to predict magnetic coupling constants. Hence, to extract acceptable magnetostructural correlations, a 'standardization' of the method to be used is advised to choose the optimal functional.
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COSTA SALA, Ramon, RETA MAÑERU, Daniel, MOREIRA, Ibério de pinho ribeiro, ILLAS I RIERA, Francesc. Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes. _Journal of Physical Chemistry A_. 2018. Vol. 122, núm. 13, pàgs. 3423-3432. [consulta: 25 de febrer de 2026]. ISSN: 1089-5639. [Disponible a: https://hdl.handle.net/2445/144062]