Revisiting a large and diverse data set for barrier heights and reaction energies: best-practices in density functional theory calculations for chemical kinetics
Submitted on
Title
Revisiting a large and diverse data set for barrier heights and reaction energies: best-practices in density functional theory calculations for chemical kinetics
Publication Type
Journal Article
Year of Publication
2025
Authors List
Xiao Liu, Kevin A. Spiekermann, Angiras Menon, William H. Green, Martin Head-Gordon