DFT energies with TZP basis of the molecules
收藏Figshare2022-09-08 更新2026-04-28 收录
下载链接：
https://figshare.com/articles/dataset/DFT_energies_with_TZP_basis_of_the_molecules/19786672
下载链接
链接失效反馈官方服务：
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
创建时间：
2022-09-08
