FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2947588527> ?p ?o ?g. }

• W2947588527 endingPage "3622" @default.
• W2947588527 startingPage "3610" @default.
• W2947588527 abstract "In the present study, we have gathered a collection (that we term TMC151) of accurate reference data for transition-metal reactions for the assessment of quantum chemistry methods. It comprises diatomic dissociation energies and reaction energies and barriers for prototypical transition-metal reactions. Our assessment of a diverse range of different types of DFT methods shows that the most accurate functionals include ωB97M-V, ωB97X-V, MN15, and B97M-rV. Notably, they have also been previously validated to be highly robust for main-group chemistry. Nevertheless, even these methods show substantially worse accuracies for transition metals than for main-group chemistry. For less accurate methods, there is not a good correlation between their accuracies for main-group and transition-metal chemistries. Thus, in the development of new DFT, it is important to assess the accuracies for both types of data. In this regard, we have formulated the TMC34 model for efficient assessment of the performance for transition metals, which complements our previously developed MG8 model for main-group chemistry. Together, they provide a cost-effective means for initial assessment of new methodologies." @default.
• W2947588527 created "2019-06-07" @default.
• W2947588527 creator A5039800251 @default.
• W2947588527 creator A5048687133 @default.
• W2947588527 creator A5083861170 @default.
• W2947588527 date "2019-05-31" @default.
• W2947588527 modified "2023-10-12" @default.
• W2947588527 title "Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry" @default.
• W2947588527 cites W1977680724 @default.
• W2947588527 cites W1977850702 @default.
• W2947588527 cites W1981353016 @default.
• W2947588527 cites W1981368803 @default.
• W2947588527 cites W1983141503 @default.
• W2947588527 cites W1984033031 @default.
• W2947588527 cites W1988091937 @default.
• W2947588527 cites W1988627092 @default.
• W2947588527 cites W1990550302 @default.
• W2947588527 cites W2003286577 @default.
• W2947588527 cites W2008423326 @default.
• W2947588527 cites W2016168218 @default.
• W2947588527 cites W2023830748 @default.
• W2947588527 cites W2025672344 @default.
• W2947588527 cites W2026172453 @default.
• W2947588527 cites W2027787937 @default.
• W2947588527 cites W2029948600 @default.
• W2947588527 cites W2041306940 @default.
• W2947588527 cites W2044591029 @default.
• W2947588527 cites W2047533157 @default.
• W2947588527 cites W2052043507 @default.
• W2947588527 cites W2074424139 @default.
• W2947588527 cites W2079460619 @default.
• W2947588527 cites W2082678158 @default.
• W2947588527 cites W2092157292 @default.
• W2947588527 cites W2096474565 @default.
• W2947588527 cites W2096747776 @default.
• W2947588527 cites W2097514404 @default.
• W2947588527 cites W2099190231 @default.
• W2947588527 cites W2114860804 @default.
• W2947588527 cites W2123693412 @default.
• W2947588527 cites W2135261522 @default.
• W2947588527 cites W2148284063 @default.
• W2947588527 cites W2150697053 @default.
• W2947588527 cites W2154889597 @default.
• W2947588527 cites W2169550090 @default.
• W2947588527 cites W2288667808 @default.
• W2947588527 cites W2314536644 @default.
• W2947588527 cites W2314897347 @default.
• W2947588527 cites W2316501702 @default.
• W2947588527 cites W2321245084 @default.
• W2947588527 cites W2323255358 @default.
• W2947588527 cites W2323292453 @default.
• W2947588527 cites W2323471342 @default.
• W2947588527 cites W2323700574 @default.
• W2947588527 cites W2330586915 @default.
• W2947588527 cites W2331695609 @default.
• W2947588527 cites W2336270984 @default.
• W2947588527 cites W2361922044 @default.
• W2947588527 cites W2418973097 @default.
• W2947588527 cites W2462130553 @default.
• W2947588527 cites W2485782400 @default.
• W2947588527 cites W2550260771 @default.
• W2947588527 cites W2559851913 @default.
• W2947588527 cites W2576211717 @default.
• W2947588527 cites W2589280805 @default.
• W2947588527 cites W2639728117 @default.
• W2947588527 cites W2737974745 @default.
• W2947588527 cites W2774053877 @default.
• W2947588527 cites W2786040933 @default.
• W2947588527 cites W2790580607 @default.
• W2947588527 cites W2796660723 @default.
• W2947588527 cites W2807185071 @default.
• W2947588527 cites W2884651451 @default.
• W2947588527 cites W2891342967 @default.
• W2947588527 cites W2906031383 @default.
• W2947588527 cites W4241228400 @default.
• W2947588527 cites W2766534926 @default.
• W2947588527 doi "https://doi.org/10.1021/acs.jctc.9b00239" @default.
• W2947588527 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31150234" @default.
• W2947588527 hasPublicationYear "2019" @default.
• W2947588527 type Work @default.
• W2947588527 sameAs 2947588527 @default.
• W2947588527 citedByCount "76" @default.
• W2947588527 countsByYear W29475885272019 @default.
• W2947588527 countsByYear W29475885272020 @default.
• W2947588527 countsByYear W29475885272021 @default.
• W2947588527 countsByYear W29475885272022 @default.
• W2947588527 countsByYear W29475885272023 @default.
• W2947588527 crossrefType "journal-article" @default.
• W2947588527 hasAuthorship W2947588527A5039800251 @default.
• W2947588527 hasAuthorship W2947588527A5048687133 @default.
• W2947588527 hasAuthorship W2947588527A5083861170 @default.
• W2947588527 hasConcept C102931765 @default.
• W2947588527 hasConcept C106773901 @default.
• W2947588527 hasConcept C111806078 @default.
• W2947588527 hasConcept C147597530 @default.
• W2947588527 hasConcept C147789679 @default.
• W2947588527 hasConcept C161790260 @default.
• W2947588527 hasConcept C178790620 @default.

• next