Quantum chemistry reference data set for random hydrogen clusters

This data set contains high-level quantum chemistry data (CCSD(T)/def2-QZVPP) for a set of 120,000 randomly-generated hydrogen clusters, along with data from other levels of theory (HF, MP2, CCSD), including 3 density functionals (PBE, B3LYP, omegaB97M-V) and 4 semiempirical models (AM1, PM7, GFN1, & GFN2). This entry also includes the workflow scripts used to generate the data and the post-processing scripts used to analyze and visualize it.

By the standards of quantum chemistry data sets, this is a large and challenging test for electronic structure methods and models. These structures tend to have open-shell ground states that can be difficult to find.