HDF5 Files
收藏Mendeley Data2024-06-27 更新2024-06-28 收录
下载链接：
https://figshare.com/articles/dataset/HDF5_Files/19237284/1
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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. H5Files_NOCorrect.tra.gz dataset contains the hdf5 files for 125 trajectories simulated without applying ZPE correction. H5Files_ZPECorrect.tra.gz dataset contains the hdf5 files for 125 trajectories simulated with applying LP-ZPE correction scheme.
创建时间：
2023-06-28
