Internal coordinates for 7-AIH+ (cc-pVDZ)
收藏DataCite Commons2022-01-29 更新2024-07-28 收录
下载链接：
https://figshare.com/articles/dataset/Internal_coordinates_ZMAT_for_7-AIH_/14823357
下载链接
链接失效反馈官方服务：
资源简介：
Structured dataset containing the Z-Matrix representation of the molecular geometries of protonated 7-azaindole extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries extracted from the 50 trajectories where stacked to build a single dataset.
提供机构：
figshare
创建时间：
2021-06-29
