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

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physics.chem-ph2021★ 33 cited

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

Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo +2

In this work, we present NENCI-2021, a benchmark database of approximately non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolec…