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 Tools annual

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 Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

In this work, we present NENCI-2021, a benchmark database of approximately$8,000$ non-equilibrium non-covalent interaction energies for a large anddiverse selection of intermolecular complexes of biological and chemicalrelevance. To meet the growing demand for large and high-quality quantummechanical data in the chemical sciences, NENCI-2021 starts with the $101$molecular dimers in the widely used S66 and S101 databases, and extends thescope of these works by: (i) including $40$ cation- and anion-$\pi$ complexes,a fundamentally important class of non-covalent interactions (NCIs) that arefound throughout nature and pose a substantial challenge to theory, and (ii)systematically sampling all $141$ intermolecular potential energy surfaces(PES) by simultaneously varying the intermolecular distance and intermolecularangle in each dimer. Designed with an emphasis on close contacts, the complexesin NENCI-2021 were generated by sampling seven intermolecular distances alongeach PES (ranging from $0.7\times\mathrm{-}1.1\times$ the equilibriumseparation) as well as nine intermolecular angles per distance (five for eachion-$\pi$ complex), yielding an extensive database of $7,763$ benchmarkintermolecular interaction energies ($E_{\rm int}$) obtained at the CCSD(T)/CBSlevel of theory. In addition, a wide range of intermolecular atom-pairdistances are also present in NENCI-2021, where close intermolecular contactsinvolving atoms that are located within the so-called van der Waals envelopeare prevalent -- these interactions in particular pose an enormous challengefor molecular modeling and are observed in many important chemical andbiological systems. A detailed SAPT-based energy decomposition analysis alsoconfirms the diverse and comprehensive nature of the intermolecular bindingmotifs present in NENCI-2021.

NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts