Litcius/Paper detail

DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations

Danilo Carmona, Pablo Jaque, Esteban Vöhringer‐Martinez

2020Theoretical Chemistry Accounts16 citationsDOIOpen Access PDF

Topics & Concepts

Bond-dissociation energyAb initioComputational chemistryDissociation (chemistry)ChemistryBond energyAb initio quantum chemistry methodsPhysical chemistryMoleculeOrganic chemistryCatalysis and Oxidation ReactionsCatalytic Processes in Materials ScienceAdvanced Chemical Physics Studies
DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations | Litcius