DOI: 10.5281/zenodo.4033536
title: Non-covalent Dimers and Trimers (NCDT) database

description: <strong>Non-Covalent Dimers and Trimers (NCDT) database</strong> Database of equilibrium geometries of benchmark-quality, as well as accurate interaction energies at the specified geometries. NCDT.py is a Psi4 database module, executable with: <pre><code class="language-python">db(method, "NCDT")</code></pre> Optional arguments are subsets of the database: subset = "16": original NCDT16 from [1] subset = "17": first revised version including Xe-OCS, DMS-SO2, and excluding Ne-OCS subset = "HB": hydrogen-bonded complexes only subset = "DD": dispersion-dominated complexes only subset = "MX": mixed interaction complexes only Contents: Ne - C<sub>2</sub>H<sub>4</sub> semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Ar - C<sub>2</sub>H<sub>4</sub> semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Ne - OCS semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1], not suitable for geometry benchmarking [3] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z experimental mass-dependent structure [3] Ar - OCS semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Kr - OCS semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z HCl - H<sub>2</sub>CO semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z HF - H<sub>2</sub>CO semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z HCN - H<sub>2</sub>CO semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z CS<sub>2</sub> - OCS semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z CH<sub>2</sub>ClF - HCCH semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z HCCH - HCCH semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Ne - Ne - NNO semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Ne - Ar - NNO semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Ar - Ar - NNO semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Ne - Ar - HCl semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z HF - HF - NH<sub>3</sub> semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z DMS - SO<sub>2</sub> semi-experimental structure, based on ChS corrections [2], xyz reconstructed from SI data interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z Xe - OCS experimental mass-dependent structure [3], note: O=C and hence Xe···O distance unreliable interaction energy from counterpoise-corrected recipe: HF/cc-pwcv[tq5]z-pp MP2/cc-pwcv[q5]z-pp CCSD(T)/cc-pwcv[tq]z-pp References: [1] Kraus, Obenchain and Frank, <em>Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes</em>, J. Phys. Chem A 122 (2018) 1077, DOI: 10.1021/acs.jpca.7b10797 [2] Obenchain, Spada, Alessandrini, Rampino, Herbers, Tasinato, Mendolicchio, Kraus, Gauss, Puzzarini, Grabow, and Barone, <em>Unveiling the sulfur-sulfur bridge: Accurate structural and energetic characterization of a homochalcogen intermolecular bond</em>, Angew. Chem. Int. Ed. 57 (2018) 15822, DOI: 10.1002/anie.201810637 [3] Kraus, Obenchain, Herbers, Wachsmuth, Frank, and Grabow, <em>Xe···OCS: Relatively straightforward?</em>, Phys. Chem. Chem. Phys. <em>accepted article</em> (2020), DOI: 10.1039/D0CP00334D Changes since v2.0: added reference_lengths.xlsx file listing the current bond lengths for benchmarking added Ne - OCS r<sub>m</sub><sup>(2)</sup> structure and deprecated Ne - OCS r<sub>e</sub><sup>SE</sup> bond lengths. Changes since v1.0: added DMS - SO<sub>2</sub> and Xe - OCS added NCDT.py to facilitate interaction energy benchmarking in Psi4
description: Unless noted otherwise, all interaction energies calculated on LUIS at Leibniz University Hannover, with funding from Lower Saxony Ministry of Science and Culture (NI MWK) and the German Research Association (DFG). DMS - SO2 and Xe-OCS interaction energies calculated on Zeus at Pawsey Supercomputing Centre, with funding from the Australian Government and the Government of Western Australia.
description: {"references": ["10.1021/acs.jpca.7b10797", "10.1002/anie.201810637", "10.1039/D0CP00334D"]}