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Comparative assessment of density functional methods for 3d transition-metal chemistry
Abstract
In the present study, we comparatively assessed the newly developed M05 functional against a data set of reaction energies for transition-metal chemistry. The functionals to which we compare are BLYP, B3LYP, B97-2, MPWLYP1M, TPSS, and TPSSh. We draw the following conclusions: (1) TPSS gives the best performance for calculating the binding energies of three transition-metal dimers (Sc2, Ni2, and V2) that have severe multireference character, (2) B97-2 gives the best performance for calculating the binding energies of the nine metal-ligand diatomics (three monohydrides, three monoxide, and three monofluorides), and (3) M05 gives the overall best performance for all 18 data in the assessment, and it has a mean unsigned error 55% lower than the popular B3LYP functional. Since the M05 functional also gives good performance for main-group thermochemistry, for noncovalent chemistry, and for calculating barrier heights, M05 can be applied to a wide range of problems where nonhybrid functionals or functionals designed for kinetics fail.
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Cites
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Self-citationDensity functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Self-citationNandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Ford, D. D., Nielsen, L. P. C., Zuend, S. J., Musgrave, C. B., & Jacobsen, E. N. (2013) · Journal of the American Chemical Society · doi:10.1021/ja408027p · Cited by 138
Molnar, L. F., He, X., Wang, B., & Merz, K. M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3173809 · Cited by 123
Metadata
- Authors
- Zhao, Y., & Truhlar, D. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-06-12
- Volume
- 124
- Issue
- 22
- Pages
- 224105-224105
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1974106178
- Cited by
- 203
- References
- 1
- FWCI
- 10.09
- Type
- journal article
- Language
- en
- Open access
- closed
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