BDE-db

A database of 290,664 bond dissociation energies for small molecules (10 or fewer heavy atoms) consisting of C, H, O, or N atoms. Enthalpy calculations were carried out using the M06-2X/def2-TZVP functional / basis set using Gaussian 16. Reported BDEs are in kcal/mol.

Visit resource

Publications

• Sowndarya S. V., S.; Kim, Y.; Kim, S.; St. John, P.; Paton, R. Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space. Digit. Discovery, 2023, 2, 1900–1910. https://doi.org/10.1039/D3DD00169E