Reference data

Non-covalent interactions

Kannemann and Becke Set (KB49, KB65)

Systems: non-covalent binding energies of small molecular dimers.
Level: mixed (see the data page for level and references).
Number: 65 including noble-gas dimers, 49 without.
Source: structures (KB65), din (KB65), structures (KB49), din (KB49)
Reference: Kannemann and Becke, J. Chem. Theory Comput. 6 (2010) 1081

Two-body and Three-body Interaction Energies (3B69)

Systems: non-covalent two-body and three-body interaction energies of trimers from molecular crystal structures.
Level: CCSD(T)/CBS (HF=aQZ, MP2=aTZ, CC=aDZ).
Number: 69 trimers, 207 dimers.
Source: structures, din (trimer CCSD(T)), din (force field dispersion three-body), din (trimer HF), din (trimer MP2), din (dimer CCSD(T))
Reference: Jan Řezáč et al., J. Chem. Theory Comput. 11 (2015) 3065

S22 set (S22)

Systems: non-covalent binding energies of small molecular dimers.
Level: CCSD(T)/CBS (see the KB data page for details).
Number: 22 dimers.
Source: structures, din
Reference:
Structures and original set: Jurecka et al., Phys. Chem. Chem. Phys. 8 (2006) 1985,
Revised values: Marshall et al., J. Chem. Phys. 135 (2011) 194102.

S22x5 set (S22x5)

Systems: non-covalent binding energies of small molecular dimers. 5 intermolecular distances per dimer.
Level: CCSD(T)/CBS (same as the S22).
Number: 22x5=110 dimers.
Source: structures, din
Reference: Lucie Gráfová et al., J. Chem. Theory Comput. 6 (2010) 2365.
See the S22 for the reference where the structures at the equilibrium geometries were proposed.

S22x7 set (S22x7)

Systems: non-covalent binding energies of small molecular dimers. 7 intermolecular distances per dimer.
Level: DW-CCSD(T**)-F12/CBS (MP2/a{Q,5}Z + ΔDW-CCSD(T**)-F12/aDZ).
Number: 22x7=154 dimers.
Source: structures, din
Reference: Sherill et al., J. Phys. Chem. Lett. 7 (2016) 2197.
See the S22 for the reference where the structures at the equilibrium geometries were proposed.
Note: This is a superset of the S22x5 with 70% and 80% equilibrium intermolecular distances.

S66 set (S66)

Systems: non-covalent binding energies of small molecular dimers of biological importance.
Level: CCSD(T)/CBS (HF/aQZ + ΔMP2(Helgaker:aTZ/aQZ) + ΔCCSD(T)(aDZ), with counterpoise) except for the hydrogen-bonded systems (MP2/aQZ + ΔCCSD(aTZ) + Δ(T)(aDZ), with half-counterpoise).
Number: 66 dimers.
Source: structures, din
Reference:
Structures and original set: Jan Řezáč et al. J. Chem. Theory Comput. 7 (2011) 2427,
Corrected reference energies for hydrogen-bonded dimers: G. A. DiLabio et al. Phys. Chem. Chem. Phys. 15 (2013) 12821.

S66x8 set (S66x8)

Systems: non-covalent binding energies of small molecular dimers of biological importance; 8 intermolecular distances for each dimer.
Level: CCSD(T)/CBS.
Number: 66x8=528 dimers.
Source: structures, din
Reference: Structures and original set: Jan Řezáč et al. J. Chem. Theory Comput. 7 (2011) 3466,
Revised values: Brauer et al., Phys. Chem. Chem. Phys. 18 (2016) 20905.
See the S66 for the reference where the structures at the equilibrium geometries were proposed.

S66x10 set (S66x10)

Systems: non-covalent binding energies of small molecular dimers of biological importance; 10 intermolecular distances for each dimer.
Level: CCSD(T)/CBS.
Number: 66x10=660 dimers.
Source: structures, din
Reference: Brauer et al., Phys. Chem. Chem. Phys. 18 (2016) 20905.
Reference: Sherill et al., J. Phys. Chem. Lett. 7 (2016) 2197.
See the S66 for the reference where the structures at the equilibrium geometries were proposed. Note: This is a superset of the S66x8 with 70% and 80% equilibrium intermolecular distances.\

HB375x10 set (HB375x10)

Systems: dimers with OH, NH, and CH hydrogen bonds, and similar molecules without them; 10 intermolecular distances for each dimer.
Level: CCSD(T)/CBS (MP2(extrapol. aQZ/a5Z) + ΔCCSD(T)(heavy-aTZ), with counterpoise).
Number: 375x10 = 3750 dimers.
Source: structures, din
Reference: Jan Řezáč, J. Chem. Theory Comput. 16 (2020) 6305.
Note: this set is part of the NCI atlas by J. Řezáč.

iHB100x10 set (iHB100x10)

Systems: charged hydrogen-bonded dimers with C, H, N, and O only; 10 intermolecular distances for each dimer.
Level: CCSD(T)/CBS (MP2(extrapol. aQZ/a5Z) + ΔCCSD(T)(heavy-aTZ), with counterpoise).
Number: 100x10 = 1000 dimers.
Source: structures, din
Reference: Jan Řezáč, J. Chem. Theory Comput. 16 (2020) 6305.
Note: this set is part of the NCI atlas by J. Řezáč.

HB300SPX set (HB300SPX)

Systems: hydrogen-bonded dimers with S, P, and halogen atoms; 10 intermolecular distances for each dimer.
Level: CCSD(T)/CBS (MP2(extrapol. aQZ/a5Z) + ΔCCSD(T)(heavy-aTZ), with counterpoise).
Number: 300x10 = 3000 dimers.
Source: structures, din
Reference: Jan Řezáč, J. Chem. Theory Comput. 16 (2020) 6305.
Note: this set is part of the NCI atlas by J. Řezáč.