SHARC Trajectories, Cyclohexenone-BF3
收藏Zenodo2024-06-23 更新2026-05-29 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.12204483
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资源简介：
We calculated surface hopping trajectories using for the cyclohex-2-enone-BF3 complex using the SHARC program package and a new SHARC-FermiONs interface.
This dataset contains the full trajectory data for the two conformers of cyclohex-2-enone-BF3 in the gasphase and in an explicit dichloromethane solvant.
提供机构：
Zenodo
创建时间：
2024-06-21
