CMolsC-org Quantum Chemical Test Set

This is a set of 62 prototypes found using topological descriptors. Geometries have been optimised at the wB97X-D3/6-31G*(d) level of theory and have been taken from CCCBDB. All files are in XYZ format, and the naming convention is ID_A.xyz or ID_P.xyz, where ID is the unique ID number and A (or P) denotes archetype (or prototype). Archetypes were found using archetypal analysis and prototypes were found using k-means clustering. A table is provided in the supporting documents with ID, casno, charge and multiplicity information.