# Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

Source: [Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections](<https://www.sota2.com/research/paper/68fa2be11e209131ce84b268>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T15:00:17.296Z

Authors: You-Sheng Lin, Guan-De Li, Shan-Ping Mao, Jeng-Da Chai

Published: 2012-11-02T08:08:19.000Z

## Abstract

By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 \[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104\], two long-range corrected (LC) hybrid density functionals are proposed. Our resulting LC hybrid functionals, omegaM06-D3 and omegaB97X-D3, are shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, frontier orbital energies, fundamental gaps, and long-range charge-transfer excitations, when compared with common global and LC hybrid functionals. Relative to omegaB97X-D \[Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615\], omegaB97X-D3 (reoptimization of omegaB97X-D with improved dispersion corrections) is shown to be superior for non-bonded interactions, and similar in performance for bonded interactions, while omegaM06-D3 is shown to be superior for general applications.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1211.0387>)

[PDF](<https://arxiv.org/pdf/1211.0387.pdf>)