Internal coordinates for 7-AIH+ (aug-cc-pVDZ)

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.

本结构化数据集收录了从Newton-X NAMD轨迹中提取的质子化7-氮杂吲哚(7-azaindole)的分子几何构型的Z矩阵(Z-Matrix)表示形式。该Z矩阵以含42列的扁平化向量形式呈现，其中15列对应键长(bond lengths)，14列对应键角(angles)，最后13列存储二面角(dihedral angles)。所有分子几何构型均从Newton-X输出文件中提取，并通过ULaMDyn软件包(ULaMDyn package)转换为Z矩阵表示形式。