Benchmark Database of Noncovalent Interactions

Recently we developed several databases in particular, HB6/04,1-3 CT7/04,1-3 DI6/04,1-3 WI7/05,2-4 and PPS5/05,2-4 for various kinds of noncovalent interactions. HB6/04 is a hydrogen bond database that consists of the equilibrium binding energies of six hydrogen bonding dimers, namely (NH3)2, (HF)2, (H2O)2, NH3∙∙∙H2O, (HCONH2)2, and (HCOOH)2. The CT7/04 database consists of binding energies of seven charge transfer complexes, in particular C2H4∙∙∙F2, NH3∙∙∙F2, C2H2∙∙∙ClF, HCN∙∙∙ClF, NH3∙∙∙Cl2, H2O∙∙∙ClF, and NH3∙∙∙ClF. The DI6/04 database contains the binding energies of six dipole interaction complexes: (H2S)2, (HCl)2, HCl∙∙∙H2S, CH3Cl∙∙∙HCl, CH3SH∙∙∙HCN, and CH3SH∙∙∙HCl. The WI7/05 database consists of the binding energies of seven weak interaction complexes, namely HeNe, HeAr, Ne2, NeAr, CH4∙∙∙Ne, C6H6∙∙∙Ne, and (CH4)2, all of which are bound by dispersion interactions. The PPS5/05 database consists of binding energies of five p-p stacking complexes, namely (C2H2)2, (C2H4)2, sandwich (C6H6)2, T-shaped (C6H6)2, and parallel-displaced (C6H6)2.

From the following links, you can get all information for these databases.

∙ Geometries:  this is a text file of Gaussian03 inputs for all species in the above databases.

∙  Noncovalent Databases:  from this link, you can obtain the best estimates for the binding energies in the above databases.

∙ Mean Errors for Theoretical Methods:  from this link, you can obtain the mean errors for the five noncovalent databases by theoretical methods.

Recently we validated DFT methods 2,5  for the calculations of noncovalent interactions in the nuclear acid base pairs. You can get the geometries and the performances of different DFT methods for this database.

Recently we also validated6 several DFT methods for the calculations of van der Waals interactions in the rare gas dimers, alkaline-earth metal dimers, zinc dimers, and zinc-rare-gas dimers. You can get the results from the link.

 

 

            (1)        Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 415.

            (2)        Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, in press.

            (3)        Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, 161103. Note that in this communication we interchanged cCab,i and cCss,i in Table 1. In addition, "reduced density xs " before eq. (1) should read "reduced density gradient xs ".

            (4)        Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656.

            (5)        Zhao, Y.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 2701.

            (6)        Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, submitted.