Assessment of Newest Meta-GGA Hybrids for Late Transition Metal Reactivity: Fractional Charge and Fractional Spin Perspective
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F19%3A10404436" target="_blank" >RIV/00216208:11320/19:10404436 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-spTc4N-GC" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-spTc4N-GC</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.8b07394" target="_blank" >10.1021/acs.jpcc.8b07394</a>
Alternative languages
Result language
angličtina
Original language name
Assessment of Newest Meta-GGA Hybrids for Late Transition Metal Reactivity: Fractional Charge and Fractional Spin Perspective
Original language description
In recent years there has been a significant interest of DFT community in the development of new (hybrid) meta-generalized gradient approximations (meta-GGAs), including range-separated hybrids. The new DFT methods, e.g., SCAN, SCAN0, omega B97M-V, and our own LC-PBETPSS-D3 promise an improvement over well-established models, such as, PBE, PBEO, omega B97X-D, and the M06-type functionals. However, the tests published to date cover only main-group chemistry. This work fills this gap by examining reactivity of model systems, such as gold-ligand complexes, Pd and Ni insertion reactions into covalent bonds, and the pathway for olefin metathesis by a model Grubbs system, all of which include late transition metals. In the attempt to rationalize the performance of functionals, we study the fractional charge and fractional spin errors of the Au atom and the Au-7 cluster. While we find the main qualitative issues of DFT are not yet solved, the introduction of meta-GGA ingredients yields a notable improvement makeing the new meta-GGAs the preferred choice for transition-metal chemistry.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
R - Projekt Ramcoveho programu EK
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
123
Issue of the periodical within the volume
13
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
8047-8056
UT code for WoS article
000463844500053
EID of the result in the Scopus database
2-s2.0-85056858893