FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385186469> ?p ?o ?g. }

• W4385186469 abstract "We have designed a [Fe(SH)4H]− model with the fifth proton binding either to Fe or S. We show that the energy difference between these two isomers (∆E) is hard to estimate with quantum-mechanical (QM) methods. For example, different density functional theory (DFT) methods give ∆E estimates that vary by almost 140 kJ/mol, mainly depending on the amount of exact Hartree–Fock included (0%–54%). The model is so small that it can be treated by many high-level QM methods, including coupled-cluster (CC) and multiconfigurational perturbation theory approaches. With extrapolated CC series (up to fully connected coupled-cluster calculations with singles, doubles, and triples) and semistochastic heat-bath configuration interaction methods, we obtain results that seem to be converged to full configuration interaction results within 5 kJ/mol. Our best result for ∆E is 101 kJ/mol. With this reference, we show that M06 and B3LYP-D3 give the best results among 35 DFT methods tested for this system. Brueckner doubles coupled cluster with perturbaitve triples seems to be the most accurate coupled-cluster approach with approximate triples. CCSD(T) with Kohn–Sham orbitals gives results within 4–11 kJ/mol of the extrapolated CC results, depending on the DFT method. Single-reference CC calculations seem to be reasonably accurate (giving an error of ∼5 kJ/mol compared to multireference methods), even if the D1 diagnostic is quite high (0.25) for one of the two isomers." @default.
• W4385186469 created "2023-07-25" @default.
• W4385186469 creator A5010175468 @default.
• W4385186469 creator A5030625494 @default.
• W4385186469 creator A5043879235 @default.
• W4385186469 creator A5045727202 @default.
• W4385186469 creator A5076172609 @default.
• W4385186469 creator A5076243847 @default.
• W4385186469 creator A5082397890 @default.
• W4385186469 creator A5085735337 @default.
• W4385186469 creator A5089595497 @default.
• W4385186469 date "2023-07-24" @default.
• W4385186469 modified "2023-10-11" @default.
• W4385186469 title "Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art <i>ab initio</i> methods" @default.
• W4385186469 cites W1484911436 @default.
• W4385186469 cites W1828807789 @default.
• W4385186469 cites W1970623278 @default.
• W4385186469 cites W1970926733 @default.
• W4385186469 cites W1976828279 @default.
• W4385186469 cites W1981329513 @default.
• W4385186469 cites W1981368803 @default.
• W4385186469 cites W1982062653 @default.
• W4385186469 cites W1984142949 @default.
• W4385186469 cites W1986546695 @default.
• W4385186469 cites W1988091937 @default.
• W4385186469 cites W1994880295 @default.
• W4385186469 cites W1996322068 @default.
• W4385186469 cites W1997641598 @default.
• W4385186469 cites W1997808756 @default.
• W4385186469 cites W2000798385 @default.
• W4385186469 cites W2001770854 @default.
• W4385186469 cites W2002458791 @default.
• W4385186469 cites W2003286577 @default.
• W4385186469 cites W2007045536 @default.
• W4385186469 cites W2012778107 @default.
• W4385186469 cites W2018775403 @default.
• W4385186469 cites W2021252251 @default.
• W4385186469 cites W2023271753 @default.
• W4385186469 cites W2023390323 @default.
• W4385186469 cites W2027713450 @default.
• W4385186469 cites W2030687437 @default.
• W4385186469 cites W2032719166 @default.
• W4385186469 cites W2033134911 @default.
• W4385186469 cites W2033164164 @default.
• W4385186469 cites W2035093537 @default.
• W4385186469 cites W2037768897 @default.
• W4385186469 cites W2039305094 @default.
• W4385186469 cites W2041192156 @default.
• W4385186469 cites W2041306940 @default.
• W4385186469 cites W2043325406 @default.
• W4385186469 cites W2044591029 @default.
• W4385186469 cites W2047524879 @default.
• W4385186469 cites W2048870886 @default.
• W4385186469 cites W2050177505 @default.
• W4385186469 cites W2050217661 @default.
• W4385186469 cites W2056361814 @default.
• W4385186469 cites W2059807451 @default.
• W4385186469 cites W2061407935 @default.
• W4385186469 cites W2069006374 @default.
• W4385186469 cites W2071085919 @default.
• W4385186469 cites W2075486066 @default.
• W4385186469 cites W2077739389 @default.
• W4385186469 cites W2079935930 @default.
• W4385186469 cites W2081656971 @default.
• W4385186469 cites W2083622242 @default.
• W4385186469 cites W2084542938 @default.
• W4385186469 cites W2086957099 @default.
• W4385186469 cites W2089422561 @default.
• W4385186469 cites W2091143080 @default.
• W4385186469 cites W2092157292 @default.
• W4385186469 cites W2092930273 @default.
• W4385186469 cites W2095100262 @default.
• W4385186469 cites W2096747776 @default.
• W4385186469 cites W2098847222 @default.
• W4385186469 cites W2114582788 @default.
• W4385186469 cites W2125794794 @default.
• W4385186469 cites W2143981217 @default.
• W4385186469 cites W2150195378 @default.
• W4385186469 cites W2150697053 @default.
• W4385186469 cites W2160478753 @default.
• W4385186469 cites W2233554590 @default.
• W4385186469 cites W2235977407 @default.
• W4385186469 cites W2263840126 @default.
• W4385186469 cites W2320534486 @default.
• W4385186469 cites W2325627160 @default.
• W4385186469 cites W2330586915 @default.
• W4385186469 cites W2331937820 @default.
• W4385186469 cites W2418973097 @default.
• W4385186469 cites W2464791347 @default.
• W4385186469 cites W2468945140 @default.
• W4385186469 cites W2506164751 @default.
• W4385186469 cites W2561527643 @default.
• W4385186469 cites W2592893046 @default.
• W4385186469 cites W2639728117 @default.
• W4385186469 cites W2737449748 @default.
• W4385186469 cites W2746979517 @default.
• W4385186469 cites W2756519801 @default.
• W4385186469 cites W2766033847 @default.
• W4385186469 cites W2776897149 @default.
• W4385186469 cites W2790580607 @default.

• next