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G44. 00003: NENCI-2020: A Large Benchmark Non-Equilibrium Non-Covalent Interaction Database with Emphasis on the Repulsive Wall

Abstract

Presenter:

Zachary Sparrow

(Cornell University)

Authors:

Zachary Sparrow

(Cornell University)

Brian Ernst

(Cornell University)

Paul Joo

(Cornell University)

Ka Un Lao

(Cornell University)

Robert Distasio

(Cornell University)

In this work, we present NENCI-2020: a benchmark database of non-equilibrium non-covalent interaction energies for a large and diverse set of intermolecular complexes. NENCI-2020 contains~ 8,000 interaction energies computed with CCSD (T)/CBS, and includes 7 non-equilibrium intermolecular distances (spanning 0.7-1.1 x the equilibrium separation) and 8 non-equilibrium angles (per distance) for~ 150 complexes. Using SAPT2+, we demonstrate that NENCI-2020 contains a diverse array of intermolecular binding motifs, making this database well …