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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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

Éric Brémond¹, Marika Savarese¹, Neil Qiang Su²

¹CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.

Journal of Chemical Theory and Computation

|January 6, 2016

Summary

This summary is machine-generated.

This study evaluates 59 exchange-correlation functionals for molecular structures. Recently developed double hybrids and global hybrids show high reliability, with M06-L being a notable semilocal exception.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Accurate prediction of molecular structures is crucial in chemistry and materials science.
Exchange-correlation functionals are key components of density functional theory (DFT) methods.
Evaluating functional performance across different molecular systems is essential for method selection.

Purpose of the Study:

To conduct an error analysis of 59 exchange-correlation functionals.
To assess their performance in predicting structural parameters of organic molecules.
To compare their accuracy with energetic properties.

Main Methods:

Systematic evaluation of 59 exchange-correlation functionals.
Analysis of structural parameters for small- and medium-sized organic molecules.
Comparison of structural errors with errors on energetic databases.

Main Results:

Double hybrid functionals (e.g., xDH-PBE0) demonstrated the highest reliability for structural predictions.
Global hybrid functionals maintained robust performance in reproducing molecular structures.
The M06-L density functional was the only semilocal method achieving hybrid-level accuracy.
Most functionals exhibited consistent performance across both structural and energetic evaluations.

Conclusions:

Advanced functionals like double hybrids offer superior accuracy for molecular structure prediction.
Global hybrids remain a reliable choice for structural calculations.
M06-L presents a promising semilocal alternative.
Functional performance is generally coherent between structural and energetic properties.