Building a TS Library

AARON relies on a library of pre-computed TS structures for a given reaction. These pre-computed TS structures are typically for a representative model catalyst/substrate. AARON then computes analogous structures for new catalysts/ligands or substrates as specified in the AARON input file, allowing the user to make predictions of selectivities, etc. for other ligands and substrates.

AARON comes with TS libraries for several reactions.

The first step in applying AARON to a new reaction is constructing a TS library. An ideal TS library should include all reasonable low-lying transition states for the reaction. This requires the user to manually explore different configurations and relative orientations of the substrate and catalyst. Note that even if a given configuration is relatively high in energy for a given catalyst does not mean it will be necessarily unimportant for other catalysts being screened.

Note 1: Keep atom ordering consistent It is important to keep the atom ordering as consistent as possible in the TS structures. If these are previously-computed structures (or those taken from the SI of another paper), this might require you to reorder atoms manually.

Note 2: Put substrate atoms first, then the transition metal, then the catalyst/ligand atoms It is vital that all substrate atoms come first, then the metal center, then any ligand atoms.

Note 3: All TS structures must be named tsxxx.xyz, and all intermediates minxxx.xyz Typically, xxx will be numbers (e.g. ts1.xyz, ts2.xyz, etc)

Note 4: