Non-covalent Dimers and Trimers (NCDT) database

<p><strong>Non-Covalent Dimers and Trimers (NCDT) database</strong></p> <p>Database of equilibrium geometries of benchmark-quality, as well as accurate interaction energies at the specified geometries.</p> <p>NCDT.py is a Psi4 database module, executable with:</p> <pre><code class="language-python">db(method, "NCDT")</code></pre> <p>Optional arguments are subsets of the database:</p> <ul> <li>subset = &quot;16&quot;: original NCDT16 from [1]</li> <li>subset = &quot;17&quot;: first revised version including Xe-OCS, DMS-SO2, and excluding Ne-OCS</li> <li>subset = &quot;HB&quot;: hydrogen-bonded complexes only</li> <li>subset = &quot;DD&quot;: dispersion-dominated complexes only</li> <li>subset = &quot;MX&quot;: mixed interaction complexes only</li> </ul> <p>Contents:</p> <ul> <li>Ne - C₂H₄ <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Ar - C₂H₄ <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Ne - OCS <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1], not suitable for geometry benchmarking [3]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> <li>experimental mass-dependent structure [3]</li> </ul> </li> <li>Ar - OCS <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Kr - OCS <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>HCl - H₂CO <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>HF - H₂CO <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>HCN - H₂CO <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>CS₂ - OCS <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>CH₂ClF - HCCH <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>HCCH - HCCH <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Ne - Ne - NNO <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Ne - Ar - NNO <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Ar - Ar - NNO <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Ne - Ar - HCl <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>HF - HF - NH₃ <ul> <li>semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>DMS - SO₂ <ul> <li>semi-experimental structure, based on ChS corrections [2], xyz reconstructed from SI data</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pv[tq5]z</li> <li>MP2/cc-pv[q5]z</li> <li>CCSD(T)/cc-pv[tq]z</li> </ul> </li> </ul> </li> <li>Xe - OCS <ul> <li>experimental mass-dependent structure [3], note: O=C and hence Xe&middot;&middot;&middot;O distance unreliable</li> <li>interaction energy from counterpoise-corrected recipe: <ul> <li>HF/cc-pwcv[tq5]z-pp</li> <li>MP2/cc-pwcv[q5]z-pp</li> <li>CCSD(T)/cc-pwcv[tq]z-pp</li> </ul> </li> </ul> </li> </ul> <p>&nbsp;</p> <p>References:</p> <p>[1] Kraus, Obenchain and Frank, <em>Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes</em>, J. Phys. Chem A 122 (2018) 1077, <a href="http://dx.doi.org/10.1021/acs.jpca.7b10797">DOI: 10.1021/acs.jpca.7b10797</a></p> <p>[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, <a href="http://dx.doi.org/10.1002/anie.201810637">DOI: 10.1002/anie.201810637</a></p> <p>[3] Kraus, Obenchain, Herbers, Wachsmuth, Frank, and Grabow, <em>Xe&middot;&middot;&middot;OCS: Relatively straightforward?</em>, Phys. Chem. Chem. Phys. <em>accepted article</em> (2020), <a href="http://dx.doi.org/10.1039/D0CP00334D">DOI: 10.1039/D0CP00334D</a></p> <p>&nbsp;</p> <p>Changes since v2.0:</p> <ul> <li>added reference_lengths.xlsx file listing the current bond lengths for benchmarking</li> <li>added Ne - OCS r_m⁽²⁾ structure and deprecated Ne - OCS r_e^SE bond lengths.</li> </ul> <p>Changes since v1.0:</p> <ul> <li>added DMS - SO₂ and Xe - OCS</li> <li>added NCDT.py to facilitate interaction energy benchmarking in Psi4</li> </ul>