Non-covalent Dimers and Trimers (NCDT) database

<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 - C₂H₄ 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 - C₂H₄ 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 - H₂CO 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 - H₂CO 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 - H₂CO 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 CS₂ - 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 CH₂ClF - 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 - NH₃ 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 - SO₂ 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_m⁽²⁾ structure and deprecated Ne - OCS r_e^SE bond lengths. Changes since v1.0: added DMS - SO₂ and Xe - OCS added NCDT.py to facilitate interaction energy benchmarking in Psi4