Brémond, Éric, Savarese, Marika, Su, Neil Qiang, Pérez-Jiménez, Ángel J., Xu, Xin, Sancho-Garcia, Juan-Carlos, Adamo, Carlo
Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
Journal of Chemical Theory and Computation. 2016, 12(2): 459-465. doi:10.1021/acs.jctc.5b01144
URI: http://hdl.handle.net/10045/63391
DOI: 10.1021/acs.jctc.5b01144
ISSN: 1549-9618 (Print)
Abstract: 
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.
Keywords:Density functionals, Structural parameters, Organic molecules
American Chemical Society
info:eu-repo/semantics/article