Database of Water Cluster Minima (total of 4,948,959 networks) for n=3-30

Depository of the structures of putative minima and low energy networks for water clusters of sizes n = 3 – 30 as described in the manuscript by:

Avijit Rakshit and Pradipta Bandyopadhyay, Joseph P. Heindel and Sotiris S. Xantheas “Atlas of putative minima and low-lying energy networks of water clusters n=3-25”, Journal of Chemical Physics 151, 214307 (2019).

These cluster structures were derived with the TTM2.1-F ab-initio based interaction potential for water (download a FORTRAN subroutine of the potential here: TTM2.1-F Potential) using an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) method for the sampling. Lower energy networks were also refined at the MP2/aug-cc-pVTZ level of theory. The networks here for n=26-30 are the results of an incomplete search. We will update these results as they are refined from further simulations.

For each cluster, the cluster minima are grouped within the 1 kJ/mol, 1 kcal/mol and 5 kcal/mol energy ranges from the corresponding putative minima found with the TTM2.1-F potential.

All 4,948,959 cluster minima obtained with the TTM2.1-F interaction potential can be downloaded from the Google Drive link (the zip file is ~5.6 GB): https://drive.google.com/file/d/18Y7OiZXSCTsHrQ83GCc4fyE_abbL6E_n/view?usp=sharing

We encourage colleagues to try their own sampling techniques to derive low energy local minima with the TTM2.1-F or other interaction potentials. Send any new low energy structures found with your method for inclusion in this database to heindelj@uw.edu .