Supplement Number 1

AIP Publishing 2026 Dataset Open access

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Authors: Haohan Xie, Zexing Qu, Huiling Liu, Zhongjun Zhou, Wenjian Liu
DOI: 10.60893/figshare.jcp.30964552
Cited by: 0

Abstract

benchmarking of electronic structure methods and neural network potential, geometric parameters of the transition state, accuracy evaluation of the neural network potential, computational methodology for thermal rate constants, statistical analysis of nonadiabatic transitions, and assessment of rotational state effects on reaction dynamics

Fields of Study & Subjects

Advanced Chemical Physics Studies Advanced Physical and Chemical Molecular Interactions Machine Learning in Materials Science

Publication details

Journal / source
AIP Publishing
Publication date
1 January 2026
Document type
Dataset