Noncovalent Databases (kcal/mol)
HB6/04
CT7/04
Complex
De
(NH3)2
3.15
(HF)2
4.57
(H2O)2
4.97
NH3···H2O
6.41
(HCONH2)2 14.94
(HCOOH)2 16.15
Complex
De
C2H4···F2
1.06
NH3···F2
1.81
C2H2···ClF 3.81
HCN···ClF 4.86
NH3···Cl2
4.88
H2O···ClF 5.36
NH3···ClF 10.62
4.63
Average
8.37
DI6/04
Complex
(H2S)2
(HCl)2
HCl···H2S
CH3Cl···HCl
HCN···CH3SH
CH3SH···HCl
WI7/05
De
1.66
2.01
3.35
3.55
3.59
4.16
3.07
Complex
HeNe
HeAr
Ne2
NeAr
CH4···Ne
C6H6···Ne
(CH4)2
De
0.04
0.06
0.08
0.13
0.22
0.47
0.51
0.22
PPS5/05
Complex
(C2H2)2
(C2H4)2
Sandwich (C6H6)2
T-Shaped (C6H6)2
Parallel-Displaced (C6H6)2
De
1.34
1.42
1.81
2.74
2.78
0.22
(NH3 )2
NH3···H2O
(HF)2
(H2O)2
(HCONH2)2
(HCOOH)2
Figure 1. Geometries of the dimers in the HB6/04 database
C2H4 ··· F2
HCN···ClF
NH3···F2
NH3···Cl2
C2H2···ClF
H2O···ClF
NH3··· ClF
Figure 2. Geometries of the complexes in the CT7/04 database
(H2S)2
CH3Cl ··· HCl
(HCl)2
CH3SH ··· HCN
H2S ··· HCl
CH3SH ··· HCl
Figure 3. Geometries of the dimers in the DI6/04 database
C6H6···Ne
CH4···Ne
(CH4 )2
Figure 4. Geometries of selected dimers in the WI7/05 database
(C2H4 )2
(C2H2 )2
Sandwich (S)
T-shaped (T)
Parallel-displaced (PD)
Figure 5. Geometries of the dimers in the PPS/05 database