
    The SCAN Water Clusters dataset contains conformations of
    neutral water clusters containing up to 20 monomers, charged water clusters,
    and alkali- and halide-water clusters. This dataset consists of our data sets of water clusters:
    the benchmark energy and geometry database (BEGDB) neutral water cluster subset; the WATER2723 set of 14
    neutral, 5 protonated, 7 deprotonated, and one auto-ionized water cluster; and two sets of
    ion-water clusters M...(H2O)n, where M = Li+, Na+, K+, F−, Cl−, or Br−.
    Water clusters were obtained from  10 nanosecond gas-phase molecular dynamics
    simulations using AMBER 9 and optimized to obtain
    lowest energy isomers were determined using MP2/aug-cc-pVDZ//MP2/6-31G* Gibbs free energies.


    Chemical Species:
        [H, O, Li, Na, K, F, Cl, Br]

    

:
        https://chemrxiv.org/engage/chemrxiv/article-details/662aaff021291e5d1db7d8ec

        https://github.com/esoteric-ephemera/water_cluster_density_errors
    