Data sets under development

We're actively working on extending the NCIAtlas database to other classes of non-covalent interactions. Here is a brief preview of the data sets currently in the development.

London dispersion - the D1200 & D400x10 data sets

Large data set of 1200 complexes driven mainly by London dispersion, covering H, B, C, N, O, P, S, halogens and noble gases. For its subset of 400 complexes, we computed also 10-point dissociation curves. The benchmark calculations have been finished and we are working on processing the results.

Sigma-hole bonding

Data set of complexes featuring halogen, chalcogen and pnictogen bonds. We are preparing the geometries, the goal is to build a few hundreds of complexes.