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Machine learning predictions of bond dissociation energies (BDEs)

This tool predicts BDEs for single, noncyclic bonds in neutral organic molecules consisting of C, H, O, and N atoms. Mean absolute errors are typically less than 1 kcal/mol for most compounds. To use, enter a SMILES string above (or use the drawing tool) and press submit. Reference DFT-calculated BDEs used as training can be displayed for any predicted bond using the neighbors link.

For more info, see our publication:
Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost
by Peter St. John1, Yanfei Guan2, Yeonjoon Kim1, Seonah Kim1, and Robert Paton2

1Biosciences Center, National Renewable Energy Laboratory

2Department of Chemistry, Colorado State University, Fort Collins