Cartesian Coordinates for Ruthenium Acetylide Complexes from DFT Calculations

Figshare hosts a dataset of XYZ files containing Cartesian coordinates for di- and tri-nuclear ruthenium acetylide complexes. Martin Peeks published the data, which comprises 197.0 KB of ASCII files from density-functional theory calculations. The dataset was last updated on 2026-04-14.

Use Cases

• Visualizing molecular structures based on the provided XYZ coordinate files.
• Benchmarking DFT functionals based on calculated energies and frequency data mentioned in the file comments.
• Studying solvent effects on molecular geometry using calculations performed in dichloromethane or gas phase.
• Analyzing structure-property relationships for ruthenium acetylide complexes referenced in the associated paper.

Strengths

• Files include final energy values in Hartrees and frequency calculation results, as described in the comment line.
• Structured file naming convention includes details on charge, multiplicity, DFT functional, and solvent conditions.
• Data is organized by compound and solvent phase within a clear directory tree.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small at 197.0 KB, indicating a limited scope of compounds.

Provenance

Source

figshare

Collection Method

Generated from density-functional theory calculations on model compounds, as described in the associated paper.

Freshness

Last updated 2026-04-14 04:15:13; freshness should be verified.