NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
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| Formato: | Preprint |
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2021
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| _version_ | 1866914838257598464 |
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| author | Sparrow, Zachary M. Ernst, Brian G. Joo, Paul T. Lao, Ka Un DiStasio Jr, Robert A. |
| author_facet | Sparrow, Zachary M. Ernst, Brian G. Joo, Paul T. Lao, Ka Un DiStasio Jr, Robert A. |
| contents | 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 mechanical data in the chemical sciences, NENCI-2021 starts with the $101$ molecular dimers in the widely used S66 and S101 databases, and extends the scope of these works by: (i) including $40$ cation- and anion-$π$ complexes, a fundamentally important class of non-covalent interactions (NCIs) that are found 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 intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from $0.7\times\mathrm{-}1.1\times$ the equilibrium separation) as well as nine intermolecular angles per distance (five for each ion-$π$ complex), yielding an extensive database of $7,763$ benchmark intermolecular interaction energies ($E_{\rm int}$) obtained at the CCSD(T)/CBS level of theory. In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent -- these interactions in particular pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed SAPT-based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2102_02354 |
| institution | arXiv |
| publishDate | 2021 |
| record_format | arxiv |
| spellingShingle | NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts Sparrow, Zachary M. Ernst, Brian G. Joo, Paul T. Lao, Ka Un DiStasio Jr, Robert A. Chemical Physics 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 mechanical data in the chemical sciences, NENCI-2021 starts with the $101$ molecular dimers in the widely used S66 and S101 databases, and extends the scope of these works by: (i) including $40$ cation- and anion-$π$ complexes, a fundamentally important class of non-covalent interactions (NCIs) that are found 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 intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from $0.7\times\mathrm{-}1.1\times$ the equilibrium separation) as well as nine intermolecular angles per distance (five for each ion-$π$ complex), yielding an extensive database of $7,763$ benchmark intermolecular interaction energies ($E_{\rm int}$) obtained at the CCSD(T)/CBS level of theory. In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent -- these interactions in particular pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed SAPT-based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021. |
| title | NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2102.02354 |