Output for <i>Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph</i>
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资源简介：
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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figshare创建时间：
2025-02-13
