W1–S N 2–BH: A Large-Scale CCSD(T)/CBS Kinetic Database
Abstract
2-BH database establishes a rigorous, highly diverse, and accurate benchmark set of reaction barrier heights for the development and validation of next-generation density functionals and machine-learning potentials.
Fields of Study & Subjects
Metalloenzymes and iron-sulfur proteins
Click Chemistry and Applications
Synthesis and Catalytic Reactions
Publication details
- Journal / source
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Volume
- 130
- Issue
- 14
- Pages
- 2929–2942
- Publication date
- 25 March 2026
- Language
- EN