Supporting data for 'X-ray structure of eleven new N,N'-substituted guanidines: effect of substituents on tautomer structure in the solid state'
收藏DataverseNO2024-01-01 更新2026-04-13 收录
下载链接：
https://dataverse.no/citation?persistentId=doi:10.18710/QW76UM
下载链接
链接失效反馈官方服务：
资源简介：
A repository with optimized geometries for N,N'-substituted guanidines in xyz-format.
The molecular geometries were optimized with the PySCF software using density functional theory. It has been tested that the files can be read by the open-source software Avogadro. For more details regarding the molecules and the calculations, see the published paper.
提供机构：
SINTEF Industry; NTNU – Norwegian University of Science; NTNU – Norwegian University of Science and Technology; Czech Academy of Sciences
创建时间：
2024-01-01
