Output for Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph
收藏Figshare2024-09-30 更新2026-04-28 收录
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https://figshare.com/articles/dataset/autoCG_output/27132603
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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.
创建时间：
2024-09-30
