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). https://doi.org/10.1038/s41467-020-16201-z
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). https://doi.org/10.1038/s41597-020-00588-x