ArticleThe journal of physical chemistry. A2019
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.
Article in The journal of physical chemistry. A, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 131 papers.
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131 citing papers in PubMed.
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- Computational Study of the Reaction between Ethylene Glycol and the CH Radical: Competition between Carbon Addition and Dehydrogenation.The journal of physical chemistry. A · 2026Article
- Assessing conformation validity and rationality of deep learning-generated 3D molecules.Nature communications · 2026Article
- Cryogenic Vibrational Spectroscopy of the Deprotonated Dimer of Phosphoric Acid.The journal of physical chemistry. A · 2026Article
- Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation Model.Journal of computational chemistry · 2026Article
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71 more citing papers are in PubMed but not listed here.
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Abstract
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed ωB97M(2) empirical double hybrid (with 16 adjustable parameters) has the lowest WTMAD2 (weighted mean absolute deviation over GMTKN55) ever reported at 2.19 kcal/mol. However, refits of the DSD-BLYP and DSD-PBEP86 spin-component-scaled, dispersion-corrected double hybrids can achieve WTMAD2 values as low as 2.33 with the very recent D4 dispersion correction (2.42 kcal/mol with the D3(BJ) dispersion term) using just a handful of adjustable parameters. If we use full DFT correlation in the initial orbital evaluation, the xrevDSD-PBEP86-D4 functional reaches WTMAD2 = 2.23 kcal/mol, statistically indistinguishable from ωB97M(2) but using just four nonarbitrary adjustable parameters (and three semiarbitrary ones). The changes from the original DSD parametrizations are primarily due to noncovalent interaction energies for large systems, which were undersampled in the original parametrization set. With the new parametrization, same-spin correlation can be eliminated at minimal cost in performance, which permits revDOD-PBEP86-D4 and revDOD-PBE-D4 functionals that scale as N
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