This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• amons-ni7.zip: This archive includes the geometries and energies for atom-in-molecule based fragments (aka. amons) of the 50 test molecules (see targets.zip). Geometries were calculated at the level of B3LYP, while energies (in Hartree) were calculated at various levels of theory, including HF, DFT and post-HF (MP2 & CCSD(T)) levels of theory, all with cc-pVTZ basis.
• targets.zip: This archive includes the B3LYP/cc-pVTZ geometries and energies (in Hartree, computed at QMC and various cheaper levels of theory shown above) of 50 test molecules randomly drawn from the QM9 dataset.
• amons-ni5-qmc.zip: This archive includes the geometries and energies for amons of the QM9 dataset, made up of at most 5 heavy atoms. Geometries were calculated at the B3LYP/cc-pVTZ level, while energies (in kcal/mol) were calculated at the QMC level, as well as the other cheaper levels of theory.