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http://hdl.handle.net/2445/144062
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DC Field | Value | Language |
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dc.contributor.author | Costa Sala, Ramon | - |
dc.contributor.author | Reta Mañeru, Daniel | - |
dc.contributor.author | Moreira, Ibério de Pinho Ribeiro | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2019-11-06T11:11:26Z | - |
dc.date.available | 2019-11-06T11:11:26Z | - |
dc.date.issued | 2018-04-05 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/2445/144062 | - |
dc.description.abstract | 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. | - |
dc.format.extent | 10 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpca.7b12663 | - |
dc.relation.ispartof | Journal of Physical Chemistry A, 2018, vol. 122, num. 13, p. 3423-3432 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jpca.7b12663 | - |
dc.rights | (c) American Chemical Society , 2018 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Compostos complexos | - |
dc.subject.classification | Química nuclear | - |
dc.subject.other | Complex compounds | - |
dc.subject.other | Nuclear chemistry | - |
dc.title | Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 680597 | - |
dc.date.updated | 2019-11-06T11:11:26Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Química Inorgànica i Orgànica) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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File | Description | Size | Format | |
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680597.pdf | 915.57 kB | Adobe PDF | View/Open |
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