Non-covalent Dimers and Trimers (NCDT) database

Non-Covalent Dimers and Trimers (NCDT) database

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:

db(method, "NCDT")

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, Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes, 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, Unveiling the sulfur-sulfur bridge: Accurate structural and energetic characterization of a homochalcogen intermolecular bond, Angew. Chem. Int. Ed. 57 (2018) 15822, DOI: 10.1002/anie.201810637

[3] Kraus, Obenchain, Herbers, Wachsmuth, Frank, and Grabow, Xe···OCS: Relatively straightforward?, Phys. Chem. Chem. Phys. accepted article (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