Data for "Conformational control of Pd2L4 assemblies with unsymmetrical ligands"
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/11033707
下载链接
链接失效反馈官方服务：
资源简介：
In the following subdirectories are the input and output of Gaussian calculations for this publication:
James E. M. Lewis, et.al., Conformational Control of Pd2L4 Assemblies with Unsymmetrical Ligands, Chem. Sci. DOI: 10.1039/C9SC05534G
Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data
sub-directories:
b3lyp_calculations/
Gaussian16 input and output for DFT calculations on the cages in this publication.
See the README in that directory.
pywindow_analysis/
python code to run pywindow analysis on reported CIFs and calculated XYZ structures.
See the README in that directory.
创建时间：
2024-06-28
