Hydroxychloroquine Molecular Structure Parameters from DFT Calculations

Aliye Demet Demirag published optimized structural parameters for the hydroxychloroquine molecule. The data was calculated using Density Functional Theory at the B3LYP/6-31+g(d,p) level. The dataset is available as a 9.5 KB Excel file.

Use Cases

• Validate molecular geometry based on DFT-calculated structural parameters.
• Benchmark computational chemistry methods using hydroxychloroquine as a reference molecule.
• Initialize molecular dynamics simulations with optimized bond lengths and angles.
• Compare theoretical structural data with experimental crystallography results.
• Train machine learning models for molecular property prediction using quantum chemistry data.

Strengths

• Data is openly licensed under CC-BY-4.0.
• File size is 9.5 KB, indicating a compact and focused dataset.
• The computational method (DFT/B3LYP/6-31+g(d,p)) is explicitly documented.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Calculated using Density Functional Theory (DFT).