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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

NREL/alfabet10.26434/chemrxiv.10052048