Output for Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph

dataset

posted on 2025-03-04, 05:40 authored by Kyunghoon LeeKyunghoon Lee, Shinyoung Park, Jinwon Lee

This dataset contains generated reaction conformations and raw output for TS structure calculations for the Birkholz and Schlegel set, Intra-Diels Alder reaction, and the high-molecularity elementary reactions discovered by Nanoreactor.

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Transition States Reaction Kinetics and Dynamics

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CC BY 4.0

Output for Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph

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