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Machine learning predictions of bond dissociation energies (BDEs)

Machine learning predictions of bond dissociation energies (BDEs)
This tool predicts BDEs for single, noncyclic bonds in neutral organic molecules containing 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 neighbor's link.

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Related Publications

Prediction of gas-phase homolytic bond dissociation energies at near chemical accuracy with sub-second computational cost, Peter C. St. John, Yanfei Guan, Yeonjoon Kim, Seonah Kim, Robert S. Paton, 10.26434/chemrxiv.10052048 (2019) and Nature Comm., 11, 2328 (2020).

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules, Peter St. John, Yanfei Guan, Yeonjoon Kim, Brian D. Etz, Seonah Kim, Robert S. Paton, Scientific Data, 7, 244 (2020).