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:

  • The noble-gas dimers by Tang and Toennies [tang2003] (NG).

  • The S22 set by Jurecka et al. [jurecka2006], revised by Marshall et al. [marshall2011] (S22).

  • The complexes from the set proposed by Zhao and Truhlar [zhao2005] (ZT).

  • 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 UP means “unpublished result”.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