Hexafluorobenzene nonadiabatic dynamics trajectories - S2
收藏DataCite Commons2022-02-02 更新2024-07-29 收录
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https://figshare.com/articles/dataset/Hexafluorobenzene_nonadiabatic_dynamics_trajectories_-_S2/13721800/1
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Output energies and geometries for 400 fewest-switches surface hopping trajectories initialized in the S2 electronic state. Initial conditions for each trajectory were sampled from the Wigner distribution. Trajectories were propagated for 1 picosecond with a 0.5 femtosecond timestep, using the surface hopping including arbitrary coupling (SHARC) method. Electronic structure at each time step was computed at the SA-5-CAS(6,6)/ANO-S-VDZP level.
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figshare
创建时间：
2022-02-02
