Internal coordinates for 7-AIH+ (aug-cc-pVDZ)
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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.
创建时间：
2022-01-29
