rdf_data_190531.csv (31.04 MB)
BDE-db: A collection of 290,664 Homolytic Bond Dissociation Enthalpies for Small Organic Molecules
dataset
posted on 2019-11-04, 18:40 authored by Peter St. JohnPeter St. John, Yanfei Guan, Yeonjoon Kim, Seonah Kim, Robert PatonA 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.