Internal coordinates (ZMAT) for 7-AIH+
收藏Figshare2022-01-29 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Internal_coordinates_ZMAT_for_7-AIH_/14823357/1
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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：
Mukherjee, Saikat; Barbatti, Mario; Pinheiro, Max
创建时间：
2021-06-29
