COMPASS

COMPASS (CObalt-based Magnetic  Properties from Ab initio Structural Study) is a dataset of cobalt(II)-based molecules, whose electronic properties have been computed using electronic structure methods. The database contains over 15,000 complexes, with structures generated automatically from a set of ligands extracted from crystallographic databases. The dataset provides both Density Functional Theory (DFT) geometries and multi-reference Complete Active Space Self-Consistent Field (CASSCF) calculations.