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 rm(2) structure and deprecated Ne - OCS reSE bond lengths.

Changes since v1.0:

added DMS - SO2 and Xe - OCS

added NCDT.py to facilitate interaction energy benchmarking in Psi4