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 geometries. 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] interaction energy from counterpoise-corrected recipe: HF/cc-pv[tq5]z MP2/cc-pv[q5]z CCSD(T)/cc-pv[tq]z 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 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