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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 publications:

St. John, P.C., Guan, Y., Kim, Y., Kim, S., and Paton, R.S. Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost. Nat Commun 11, 2328 (2020).

St. John, P.C., Guan, Y., Kim, Y., Etz, B.D., Kim S., and Paton, R.S. Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules. Sci Data 7, 244 (2020).