Reactant, 360 rotation to explore conformations, Def2-TZVPP + Dispersion/DCM 4 degree steps tight optimization
收藏DataCite Commons2024-04-24 更新2025-04-16 收录
下载链接：
https://data.hpc.imperial.ac.uk/resolve/?doi=13355
下载链接
链接失效反馈官方服务：
资源简介：
Gaussian 16 (C01) calculation. The rotation around 12-15-16-17 (S-O bond) is coupled with that around 16-1512-13 (C-O bond), which is why a 360 degree rotation does not return the system to the original starting point.
提供机构：
Imperial College London
创建时间：
2023-10-12
