SHARC Trajectories, Cyclohexenone-BF3
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下载链接：
https://zenodo.org/record/12204482
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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.
创建时间：
2024-06-21
