English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We have revisited the MOBH35 (Metal-Organic Barrier Heights, 35 reactions)benchmark [Iron, M. A.; Janes, T. J. Phys. Chem. A 2019, 123 (17), 3761-3781;ibid. 2019, 123, 6379-6380] for realistic organometallic catalytic reactions,using both canonical CCSD(T) and localized orbital approximations to it. Forlow levels of static correlation, all of DLPNO-CCSD(T), PNO-LCCSD(T), andLNO-CCSD(T) perform well; for moderately strong levels of static correlation,DLPNO-CCSD(T) and (T1) may break down catastrophically, and PNO-LCCSD(T) isvulnerable as well. In contrast, LNO-CCSD(T) converges smoothly to thecanonical CCSD(T) answer with increasingly tight convergence settings. The onlytwo reactions for which our revised MOBH35 reference values differsubstantially from the original ones are reaction 9 and to a lesser extent 8,both involving iron. For the purpose of evaluating DFT methods for MOBH35, itwould be best to excise reaction 9 entirely as its severe level of staticcorrelation is just too demanding a test. The magnitude of the differencebetween DLPNO-CCSD(T) and DLPNO-CCSD(T1) is a reasonably good predictor forerrors in DLPNO-CCSD(T1) compared to canonical CCSD(T); [...]

journal of chemical theory and computation

The MOBH35 metal-organic barrier heights reconsidered: performance of  local-orbital coupled cluster approaches in different static correlation  regimes