MIT

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

Authors

Journal
Physical Chemistry Chemical Physics
Volume
27
Issue
Pages
13326-13339

Keywords

URL
Short Title
Physical Chemistry Chemical Physics