Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation.
Peter PolitzerSoledad Gutiérrez-OlivaTimothy ClarkJane S Murray
Published in: Journal of molecular modeling (2024)
Dissociation curves are analyzed at the UHF/daug-cc-pV5Z level of theory using Gaussian 16.