Toluene PBE0 dataset (1000 points)
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下载链接：
https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910
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资源简介：
This file contains a set of outputs for PBE0/6-311G* single-point calculations performed with the Orca quantum chemistry program. The dataset is split into two folders, one for "energies-only" calculations (nograd_1k_orca directory), and another one for the energies and gradients calculations (nograd_1k_orca directory). The calculations were performed for 1000 molecular geometries randomly selected from the original toluene dataset available in the MD17 database.
创建时间：
2021-09-10
