MPcules currently contains data on 172,874 (collected) molecules (248,302 associated molecules) based on 568,004 tasks (Figure ). Most properties are present for all relevant molecules. Because atomic partial charges and electronic energy are calculated by default for all DFT calculations in Q-Chem, there is at least one partial charge document and one molecular thermodynamics document per molecule. Likewise, there is at least one bonding document per molecule (because bonding can be assessed from an optimized geometry drofuran electrolytes, as well as large numbers of small organic molecules, the properties of which have been calculated in vacuum and in many cases in an implicit solvent medium approximating water. As mentioned above, we intend to describe these data in further detail ions have charge ± 1, with nontrivial numbers of molecules with charge ± 2. A very small number of ions with charge -3 ( ) and +3 ( ) are also included. These are all single atoms, the properties of which were studied in order to calculate redox properties. Currently, MPcules contains a relatively small number of triplets (2,942); this presents a natural area for expansion.