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

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...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2016-02, Vol.12 (2), p.459-465
Main Authors: Brémond, Éric, Savarese, Marika, Su, Neil Qiang, Pérez-Jiménez, Ángel José, Xu, Xin, Sancho-García, Juan Carlos, Adamo, Carlo
Format: Article
Language:English
Subjects:
Coherence
Density
Deviation
Error analysis
Functionals
Organic chemistry
Robustness
Thermochemistry
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.5b01144