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

In this work, we present NENCI-2021, a benchmark database of approximately \(8,000\) non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mec...

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Veröffentlicht in:	arXiv.org 2021-02
Hauptverfasser:	Sparrow, Zachary M, Ernst, Brian G, Joo, Paul T, Lao, Ka Un, DiStasio, Robert A
Format:	Artikel
Sprache:	eng
Schlagworte:	Benchmarks Contact angle Covalence Dimers Physics - Chemical Physics Potential energy Quantum mechanics Sampling
Online-Zugang:	Volltext
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