BDE-db: A collection of 290,664 Homolytic Bond Dissociation Enthalpies for Small Organic Molecules
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https://figshare.com/articles/BDE-db_A_collection_of_290_664_Homolytic_Bond_Dissociation_Enthalpies_for_Small_Organic_Molecules/10248932
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资源简介：
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.
提供机构：
figshare
创建时间：
2019-11-04
