Kannemann and Becke set (non-covalent binding energies)
The Kannemann-Becke set was proposed in full in [kannemann2010] but many of the data in the article has undergone a number of revisions. The full set (KB65) contains 65 dimers, but a subset without the noble-gas dimers (49 dimers, KB49) is typically used for the XDM parametrizations. The KB65 set contains:
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The noble-gas dimers by Tang and Toennies [tang2003] (NG).
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The S22 set by Jurecka et al. [jurecka2006], revised by Marshall et al. [marshall2011] (S22).
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The complexes from the set proposed by Zhao and Truhlar [zhao2005] (ZT).
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The complexes from Johnson and Becke [c6br, c6sequel,xdmc6810] which in turn comprise a mixture from several other literature soruces (JB).
The most recent reference binding energies (BEs) are given in the table below, together with the level of calculation, the appropriate references to the literature. In the references column, the first citation corresponds to the actual article where the BE can be found. UP means “unpublished result”. In some of the S22 dimers, Marshall et al. obtained the reference BE by combining previous results. For simplicity, we cite their article [marshall2011] as the primary reference and the base sources after it. The latest data for all the dimers except the noble gases can be consulted in reference [xdmbasis].
Regarding the nomenclature for the level, aXZ stands for aug-cc-pVXZ and haXZ stands for heavy-aug-cc-pVXZ. MB represent mid-bond basis functions. CP is Boys-Bernardi Counterpoise (CP) correction [boys1970] and half-CP corersponds to using only half of the actual CP correction to the binding energy, as described in [mackie2011]. The two CBS methods used in our dimers are Martin [martin1996] and Helgaker [halkier1998] extrapolation formulae. The Δ symbol means that only the difference between the following and the preceding level of theories was calculated. For instance,
MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB)
means MP2 with CP correction extrapolated to the CBS limit using Helgaker formula and the bases heavy-aug-pVQZ/heavy-aug-pV5Z for the two-point extrapolation. On top of the MP2 energy, the difference between CCSD(T) and MP2 energies is added, calculated at aug-cc-pVTZ (plus mid-bond basis functions) and using the CP correction.
Note: the molecule labeled “pyridoxine” or “2-pyridoxine” is actually 2-pyridone (“pyridone”). This typo comes from the original S22 database. For practical reasons we use the old incorrect name.
| Set | Dimer | BE_ref (kcal/mol) | Level | Ref. | Notes |
|---|---|---|---|---|---|
| NG | he_he | 0.022 | QMC | anderson2001,tang2003 | |
| NG | he_ne | 0.041 | Combination rule | tang2003 | |
| NG | he_ar | 0.059 | Combination rule | tang2003 | |
| NG | he_kr | 0.061 | Combination rule | tang2003 | |
| NG | ne_ne | 0.084 | Model fitted to exp. | aziz1989,tang2003 | |
| NG | ne_ar | 0.132 | Combination rule | tang2003 | |
| NG | ne_kr | 0.141 | Combination rule | tang2003 | |
| NG | ar_ar | 0.285 | Model fitted to exp. | aziz1993 tang2003 | |
| NG | ar_kr | 0.333 | Combination rule | tang2003 | |
| NG | kr_kr | 0.400 | Model fitted to exp. | dham1989,tang2003 | |
| NG | he_n2_l | 0.044 | CCSD(T)-halfCP/aQZ | UP,c6br | Linear conf. |
| NG | he_n2_t | 0.062 | CCSD(T)-halfCP/aQZ | UP,c6br | T conformation |
| NG | he_fcl | 0.097 | CCSD(T)-CP/aXZ(X:He=5+,F=4,Cl=3) | prosmiti2003,c6br | Linear |
| NG | fcl_he | 0.182 | CCSD(T)-CP/aXZ(X:He=5+,F=4,Cl=3) | prosmiti2003,c6br | Linear |
| NG | ch4_ne | 0.220 | W1 (no relativistic) | zhao2005,c6br | |
| NG | c6h6_ne | 0.470 | W1 (no relativistic) | zhao2005,c6br | |
| S22 | nh3_nh3 | 3.133 | CCSD(T)-CP/CBS(Helgaker)/a(Q,5)Z | marshall2011,jurecka2006 | |
| S22 | h2o_h2o | 4.989 | CCSD(T)-CP/CBS(Helgaker)/a(Q,5)Z | marshall2011,jurecka2006 | |
| S22 | h2co2_h2co2 | 18.753 | CCSD(T)-CP/CBS(Helgaker)/a(Q,5)Z | marshall2011,jurecka2006 | |
| S22 | formamide_formamide | 16.062 | MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,jurecka2006,marchetti2008,podeszwa2010 | |
| S22 | uracil_uracil_hb | 20.641 | MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,jurecka2006,marchetti2008,podeszwa2010 | H-bonded |
| S22 | pyridoxine_aminopyridine | 16.934 | MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,jurecka2006,marchetti2008,podeszwa2010 | |
| S22 | adenine_thymine_wcc1 | 16.660 | MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP/aTZ | marshall2011,jurecka2006,marchetti2008,takatani2010 | W conf., C1 symm. |
| S22 | ch4_ch4 | 0.527 | CCSD(T)-CP/CBS(Helgaker)/a(Q,5)Z | marshall2011,jurecka2006 | |
| S22 | c2h4_c2h4 | 1.472 | CCSD(T)-CP/CBS(Helgaker)/a(Q,5)Z | marshall2011,jurecka2006 | |
| S22 | c6h6_ch4 | 1.448 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,podeszwa2010,jurecka2006 | |
| S22 | c6h6_c6h6_pd | 2.654 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,podeszwa2010,jurecka2006 | |
| S22 | pyrazine_pyrazine | 4.255 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,podeszwa2010,jurecka2006 | |
| S22 | uracil_uracil_stack | 9.805 | MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,jurecka2006,marchetti2008,podeszwa2010 | stacked conf. |
| S22 | indole_c6h6_stack | 4.524 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,podeszwa2010,jurecka2006 | stacked conf. |
| S22 | adenine_thymine_stack | 11.730 | MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP/aTZ | marshall2011,jurecka2006,marchetti2008,takatani2010 | stacked conf. |
| S22 | c2h4_c2h2 | 1.496 | CCSD(T)-CP/CBS(Helgaker)/a(Q,5)Z | marshall2011,jurecka2006 | |
| S22 | c6h6_h2o | 3.275 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)/aQZ | marshall2011,podeszwa2010,jurecka2006 | |
| S22 | c6h6_nh3 | 2.312 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)/aQZ | marshall2011,podeszwa2010,jurecka2006 | |
| S22 | c6h6_hcn | 4.541 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)/aQZ | marshall2011,podeszwa2010,jurecka2006 | |
| S22 | c6h6_c6h6_t | 2.717 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,podeszwa2010,jurecka2006 | T conformation |
| S22 | indole_c6h6_t | 5.627 | MP2-CP/CBS(Helgaker)/a(Q,5)Z+ΔCCSD(T)-CP/(aTZ+MB) | marshall2011,podeszwa2010,jurecka2006 | T conformation |
| S22 | phenol_phenol | 7.097 | MP2-CP/CBS(Helgaker)/ha(Q,5)Z+ΔCCSD(T)-CP(aTZ+MB) | marshall2011,jurecka2006,marchetti2008,podeszwa2010 | |
| ZT | c2h2_c2h2 | 1.340 | W1 (no relativistic) | zhao2005,c6br | |
| ZT | h2s_h2s | 1.660 | W1 (no relativistic) | zhao2005,c6br | |
| ZT | hcl_hcl | 2.010 | W2 | boese2004,zhao2005,c6br | |
| ZT | h2s_hcl | 3.350 | W1 (no relativistic) | zhao2005,c6br | |
| ZT | ch3cl_hcl | 3.550 | W1 (no relativistic) | zhao2005,c6br | |
| ZT | hcn_ch3sh | 3.590 | W1 (no relativistic) | zhao2005,c6br | |
| ZT | ch3sh_hcl | 4.880 | W1 (no relativistic) | zhao2005,c6br | |
| ZT | hf_hf | 4.570 | W2 | boese2004,zhao2005,c6br | |
| ZT | nh3_h2o | 6.410 | W2 | boese2004,zhao2005,c6br | |
| JB | c6h6_c6h6_stack | 1.681 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,zhao2005b,c6br,sinnokrot2004 | stacked conf. |
| JB | ch3f_ch3f | 2.383 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,c6br | |
| JB | ch3cn_ch3cn | 6.193 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,c6br | |
| JB | cf4_cf4 | 0.870 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,c6br | |
| JB | c10h8_c10h8_p | 4.070 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,xdmc6810 | Parallel |
| JB | c10h8_c10h8_pc | 5.725 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,xdmc6810 | Parallel crossed |
| JB | c10h8_c10h8_t | 5.173 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,xdmc6810 | T conformation |
| JB | c10h8_c10h8_tc | 3.939 | MP2-halfCP/CBS(Martin)/a(T,Q)Z+ΔCCSD-halfCP/aTZ+ΔCCSD(T)-halfCP/aDZ | xdmbasis,xdmc6810 | T conf., crossed |
| JB | ch4_c2h4 | 0.493 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6sequel | |
| JB | sih4_ch4 | 0.794 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6sequel,silanemethane | |
| JB | ocs_ocs | 1.722 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6br,bone1993 | |
| JB | sih4_hf | 0.762 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6br | |
| JB | ch4_nh3 | 0.740 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6sequel | |
| JB | ch4_hf | 1.610 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6sequel | |
| JB | c2h4_hf | 4.468 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6br | |
| JB | h2co_h2co | 3.422 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6sequel | |
| JB | hcn_hf | 7.422 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6sequel | |
| JB | co2_co2 | 1.441 | CCSD(T)-halfCP/CBS(Martin)/a(T,Q)Z | xdmbasis,c6br,tsuzuki1993 |