https://bioenergy-kimlab.org/wp-content/uploads/2021/11/alfabet-logo.png 156 288 Academic Web Pages http://bioenergy-kimlab.org/wp-content/uploads/2021/02/colorado-logo.png Academic Web Pages2021-11-30 19:21:532021-12-03 19:38:15Machine 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.