cyclopropenone-15.json
收藏Figshare2022-10-01 更新2026-04-08 收录
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https://figshare.com/articles/dataset/cyclopropenone-15_json/21257886
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资源简介：
Training data for Python-based Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics (PyRAI2MD) machine learning photodynamics code. This dataset contains XYZ geometries with the S0, S1, and S2 energies and energy gradients for the photodecarbonylation of cyclopropenone, featuring 15 water solvent molecules
提供机构：
Shinn, Noah
创建时间：
2022-10-01
