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 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".