DFT energies with TZP basis of the molecules
收藏DataCite Commons2023-09-29 更新2025-04-10 收录
下载链接：
https://data.dtu.dk/articles/dataset/DFT_energies_with_TZP_basis_of_the_molecules/19786672/1
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资源简介：
This zip file contains the log files corresponding to the 76 XC energies. The log files contains single point calculations on the geometries of the xyzfiles.zip molecules. The TZP basis was used in combination with the DFT functionals. This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986
提供机构：
Technical University of Denmark
创建时间：
2022-09-08
