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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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The Performance of Density Functionals for Sulfate-Water Clusters.

Narbe Mardirossian¹, Daniel S Lambrecht², Laura McCaslin³

¹Department of Chemistry, University of California, Berkeley, California, United States.

Journal of Chemical Theory and Computation

|November 21, 2015

Summary

Evaluating 26 methods for sulfate-water clusters, this study finds most density functionals struggle with both relative and binding energies. MP2 (Møller–Plesset perturbation theory) offers the best overall performance.

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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Published on: February 15, 2016

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Accurate prediction of solvation energies is crucial for understanding chemical processes.
Density Functional Theory (DFT) methods are widely used but their performance varies.
Sulfate-water clusters serve as important models for solvation phenomena.

Purpose of the Study:

To assess the performance of various density functionals and wavefunction methods for sulfate-water clusters.
To identify the most accurate computational methods for predicting relative and binding energies.
To evaluate the impact of dispersion corrections on DFT accuracy.

Main Methods:

Benchmarking 24 density functionals (LDA, GGA, meta-GGA, hybrid, double hybrid) and MP2 against CCSD(T)/CBS* reference data.
Testing three dispersion corrections (VV10, XDM, -D) with selected functionals.
Analyzing relative and binding energies for 49 sulfate-water clusters (3-6 water molecules).

Main Results:

Most tested density functionals fail to accurately predict both relative and binding energies simultaneously.
XYG3, ωB97X-2, XYGJ-OS, and M11 show the best performance among density functionals.
MP2 (Møller–Plesset perturbation theory) demonstrates the highest overall accuracy across all 26 methods.
Combining LC-ωPBE with VV10 dispersion correction significantly improves binding energy predictions.

Conclusions:

No single density functional universally excels at predicting both relative and binding energies for these systems.
Double hybrid functionals and specific hybrid functionals with dispersion corrections show promise.
MP2 remains a reliable benchmark for high accuracy in sulfate-water cluster energetics.