Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"

This dataset contains the supporting information for the journal article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". It consists of two files:

"structures.json", containing 3335 unique structures found in the exploration, and

"energies.json", containing 2227 elementary steps and its energies found in the exploration

In the file "structures.json", the following keys are used to characterize a structure:

 _id: the ID of the structure

nAtoms: the total number of atoms in the structure

atoms: the XYZ coordinates of the atoms in atomic units

charge: the total charge of the structure

multiplicity: the spin multiplicity 2S+1 of the structure

label: the position of the structure on the minimum energy pathway

In the file "energies.json", there are two major fields: structures and reactions.

In the field "structures", the keys are:

id: the ID of structure (can be linked to XYZ coordinates in "structures.json")

label: the position of the structure on the minimum energy pathway

energy_dft: PBE-D3BJ/def2-SVP total energy in atomic units

energy_hf: HF/cc-pVDZ total energy in atomic units

energy_ccsd: CCSD/cc-pVDZ total energy in atomic units

energy_ccsd_t: CCSD(T)/cc-pVDZ total energy in atomic units

energy_gibbs_correction: PBE-D3BJ/def2-SVP Gibbs free energy correction in atomic units

In the field "reactions", the keys are:

id: the ID of the elementary step

lhs: the structure IDs on the left-hand side of the reaction

rhs: the structure IDs on the right-hand side of the reaction

type: regular or barrierless

barrierless: binary key to indicate whether the elementary step has a barrier

ts: ID of the transition state structure

reaction: the ID of the reaction to which the elementary step belongs

Due to the nature of exploration, certain structures can be explored from multiple elementary steps. Therefore, duplicated structures are common in the reaction exploration. In "structures.json", we de-duplicated the structures and only list the unique ones. The coordinates (in bohr) and global attributes like spin multiplicity and charge are provided. 

In "energies.json", each "step" represents an elementary step. 1260 of the steps are barrierless, while 967 of the steps have a barrier. The structures keys cited in "lhs", "rhs", and "ts" are before de-duplication. The "id" in each structure key points to the unique, de-duplicated structure in "structures.json".

The main catalytical pathways (figure 9) can be found in the dataset with the following elementary_step IDs:

62066d2fb8e290f3afb607e2

6206704db8e290f3afb607e3

62067db7b8e290f3afb607e4

620a6d49b8e290f3afb607e5

620a6dbeb8e290f3afb607e6

620a6e2fb8e290f3afb607e7

620a6e78b8e290f3afb607e8

620a7f01b8e290f3afb607e9

620a7f54b8e290f3afb607ea