HDF5 Files
收藏DataCite Commons2022-02-25 更新2024-07-29 收录
下载链接：
https://figshare.com/articles/dataset/HDF5_Files/19237284/1
下载链接
链接失效反馈官方服务：
资源简介：
LP-ZPE correction scheme is applied to the water dimer system. Ground state BOMD simulations are carried out for 125 trajectories with MP2/aug-cc-pVDZ level of theory. Two types of dynamics have been performed: (1) unconstrained trajectories (without LP-ZPE correction) and (2) with LP-ZPE corrected trajectories.<br><br><br>H5Files_NOCorrect.tra.gz dataset contains the hdf5 files for 125 trajectories simulated without applying ZPE correction.<br><br>H5Files_ZPECorrect.tra.gz dataset contains the hdf5 files for 125 trajectories simulated with applying LP-ZPE correction scheme. <br><br>
提供机构：
figshare
创建时间：
2022-02-25
