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Assessing the performances of some recently proposed density functionals for the description of organometallic structures

Brémond, Éric ; Kalhor, Mahboubeh Poor ; Bousquet, Diane ; Mignon, Pierre ; Ciofini, Ilaria ; Adamo, Carlo ; Cortona, Pietro ; Chermette, Henry

Theoretical chemistry accounts, 2013-12, Vol.132 (12), Article 1401 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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  • Título:
    Assessing the performances of some recently proposed density functionals for the description of organometallic structures
  • Autor: Brémond, Éric ; Kalhor, Mahboubeh Poor ; Bousquet, Diane ; Mignon, Pierre ; Ciofini, Ilaria ; Adamo, Carlo ; Cortona, Pietro ; Chermette, Henry
  • Assuntos: Analytical chemistry ; Atomic/Molecular Structure and Spectra ; Chemical Sciences ; Chemistry ; Chemistry and Materials Science ; Inorganic Chemistry ; Organic Chemistry ; Physical Chemistry ; Regular Article ; Theoretical and Computational Chemistry
  • É parte de: Theoretical chemistry accounts, 2013-12, Vol.132 (12), Article 1401
  • Descrição: The performances of a family of recently developed generalized gradient approximation (GGA) functionals based on the Tognetti–Cortona–Adamo (TCA) family and making use of the gradient-regulated connection (GRAC) approach are here tested on an uncommon benchmark set for the prediction of transition state (TS) structures and energies of a series of four reactions involving an early transition metal (Zr, d 0 ). This benchmark test thus represents the first step in the organometallic world in which d n ions allowing complex phenomena such as spin crossover represent the higher level of complexity. The results obtained show that the performances of the GRAC-xxx functionals are comparable to those of global hybrid functionals both in the prediction of reaction barriers and of structural features of TSs. More complex functional forms (such as range-separated hybrids) in average enhance the energetic features, but not necessarily the overall accuracy on calculated structures. On the other hand, and as expected, purposely developed functionals for the prediction of chemical reactivity provide both structural and energetic features in good agreement with post-HF results. The present study, besides proving the good performances of GGA functionals of the GRAC-TCA family for the prediction of TS structural parameters and energetics of metal containing systems, also underlines the importance of the use of diversified benchmark sets to allow a fair evaluation of functionals performances.
  • Editor: Berlin/Heidelberg: Springer Berlin Heidelberg
  • Idioma: Inglês
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