Internal coordinates for 7-AIH+ (aug-cc-pVDZ)
收藏Figshare2022-01-29 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Internal_coordinates_for_7-AIH_aug-cc-pVDZ_/19091426/1
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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 Newton-X 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 were extracted from Newton-X outputs and converted into the Z-matriix representation using the ULaMDyn package.
提供机构：
Mukherjee, Saikat; Barbatti, Mario; Pinheiro, Max
创建时间：
2022-01-29
