bde-db2

bde-db2.

bde-db2 dataset contains bond dissociation energies (including enthalpies and free energies) for 65,540 molecules which represent a set of 531,244 unique BDEs. This dataset is broken down into molecule, bond index, fragments and BDEs. This was used to build the ALFABET2 GNN model hosted at https://bde.ml.nrel.gov.