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

<p>This dataset contains the supporting information for the journal article &quot;High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment&quot;. It consists of two files:</p> <ul> <li>&quot;structures.json&quot;, containing 3335 unique structures found in the exploration, and</li> <li>&quot;energies.json&quot;, containing 2227 elementary steps and its energies found in the exploration</li> </ul> <p>In the file &quot;structures.json&quot;, the following keys are used to characterize a structure:</p> <ul> <li>&nbsp;_id: the ID of the structure</li> <li>nAtoms: the total number of atoms in the structure</li> <li>atoms: the XYZ coordinates of the atoms in atomic units</li> <li>charge: the total charge of the structure</li> <li>multiplicity: the spin multiplicity 2S+1 of the structure</li> <li>label: the position of the structure on the minimum energy pathway</li> </ul> <p>In the file &quot;energies.json&quot;, there are two major fields: structures and reactions.</p> <p>In the field &quot;structures&quot;, the keys are:</p> <ul> <li>id: the ID of structure (can be linked to XYZ coordinates in &quot;structures.json&quot;)</li> <li>label: the position of the structure on the minimum energy pathway</li> <li>energy_dft: PBE-D3BJ/def2-SVP total energy in atomic units</li> <li>energy_hf: HF/cc-pVDZ total energy in atomic units</li> <li>energy_ccsd: CCSD/cc-pVDZ total energy in atomic units</li> <li>energy_ccsd_t: CCSD(T)/cc-pVDZ total energy in atomic units</li> <li>energy_gibbs_correction: PBE-D3BJ/def2-SVP Gibbs free energy correction in atomic units</li> </ul> <p>In the field &quot;reactions&quot;, the keys are:</p> <ul> <li>id: the ID of the elementary step</li> <li>lhs: the structure IDs on the left-hand side of the reaction</li> <li>rhs: the structure IDs on the right-hand side of the reaction</li> <li>type: regular or barrierless</li> <li>barrierless: binary key to indicate whether the elementary step has a barrier</li> <li>ts: ID of the transition state structure</li> <li>reaction: the ID of the reaction to which the elementary step belongs</li> </ul> <p>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 &quot;structures.json&quot;, 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.&nbsp;</p> <p>In &quot;energies.json&quot;, each &quot;step&quot; represents an elementary step. 1260 of the steps are barrierless, while 967 of the steps have a barrier. The structures keys cited in &quot;lhs&quot;, &quot;rhs&quot;, and &quot;ts&quot; are before de-duplication. The &quot;id&quot; in each structure key points to the unique, de-duplicated structure in &quot;structures.json&quot;.</p> <p>The main catalytical pathways (figure 9) can be found in the dataset with the following elementary_step IDs:</p> <ul> <li>62066d2fb8e290f3afb607e2</li> <li>6206704db8e290f3afb607e3</li> <li>62067db7b8e290f3afb607e4</li> <li>620a6d49b8e290f3afb607e5</li> <li>620a6dbeb8e290f3afb607e6</li> <li>620a6e2fb8e290f3afb607e7</li> <li>620a6e78b8e290f3afb607e8</li> <li>620a7f01b8e290f3afb607e9</li> <li>620a7f54b8e290f3afb607ea</li> </ul>