Details

Autor(en) / Beteiligte

• Brémond, Éric
• Savarese, Marika
• Su, Neil Qiang
• Pérez-Jiménez, Ángel José
• Xu, Xin
• Sancho-García, Juan Carlos
• Adamo, Carlo

Titel

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Ist Teil von

• Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.459-465

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2016

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• In this Letter we report the error analysis of 59 exchange-correlation functionals in evaluating the structural parameters of small- and medium-sized organic molecules. From this analysis, recently developed double hybrids, such as xDH-PBE0, emerge as the most reliable methods, while global hybrids confirm their robustness in reproducing molecular structures. Notably the M06-L density functional is the only semilocal method reaching an accuracy comparable to hybrids’. A comparison with errors obtained on energetic databases (including thermochemistry, reaction barriers, and interaction energies) indicate that most of the functionals have a coherent behavior, showing low (or high) deviations on both energy and structure data sets. Only a few of them are more prone toward one of these two properties.