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The extended "family" of B97-based density functional approximations: a comprehensive overview for DFT users and
1School of Chemistry, The University of Melbourne, Parkville, Australia. lars.goerigk@unimelb.edu.au.
This review clarifies the B97 family of density functional approximations (DFAs) in computational chemistry. B97M-V, ωB97M-V, and ωB97X-V are highlighted as highly accurate DFAs.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Density functional theory (DFT) is a cornerstone of computational chemistry.
- The proliferation of density functional approximations (DFAs) creates user confusion.
- The B97 family of DFAs presents naming and functional form ambiguities.
Purpose of the Study:
- To provide a clear compendium of the B97-based DFAs.
- To clarify naming conventions and functional forms within the B97 family.
- To review the performance of B97-based DFAs for various chemical problems.
Main Methods:
- Comprehensive review of 57 B97-based DFAs.
- Focus on functional forms and dispersion-corrected variants.
- Analysis of performance data from large-scale benchmarking studies.
Main Results:
- Identified ambiguities in naming and functional forms within the B97 family.
- Summarized general performance across ground and excited state problems.
- Highlighted B97M-V, ωB97M-V, ωB97X-V, and ωB97M(2) as top-performing DFAs.
Conclusions:
- The B97 family requires clarification for DFT users and developers.
- Dispersion-corrected variants of B97M-V, ωB97M-V, and ωB97X-V show high accuracy.
- Ongoing development in the B97 DFA family is significant for computational chemistry.
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