This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• structures.tar.gz: The overall 25,116 generated structures of each catalytic intermediates.
• optimized.tar.gz: The overall 7,054 optimized geometries at the B3LYP-D3/3-21G level of each catalytic intermediates.
• energies.tar.gz: The single point energies computed at the B3LYP-D3/def2-TZVP level, the corresponding binding energies and the 18,062 out-of-sample machine learning predicted binding energies using the Coulomb Matrix, Bag of Bonds and SLTAM representations