Hydroxychloroquine Quantum Chemical Parameters Calculated at DFT/B3LYP Level

Aliye Demet Demirag published quantum chemical parameters for the hydroxychloroquine molecule on figshare. The data was calculated using the DFT/B3LYP/6-31+g(d,p) theory level and is available as a 5.5 KB XLS file. The dataset was last updated on May 21, 2026.

Use Cases

• Predict molecular reactivity based on quantum chemical parameters.
• Compare theoretical calculations with experimental data for hydroxychloroquine.
• Validate computational chemistry methods using a specific molecule's parameters.
• Train machine learning models for molecular property prediction using quantum chemical features.

Strengths

• The dataset is openly licensed under CC-BY-4.0.
• The computational method (DFT/B3LYP/6-31+g(d,p)) is explicitly stated.
• The file size is 5.5 KB, indicating a compact and focused dataset.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Aliye Demet Demirag

Collection Method

Calculated using DFT/B3LYP/6-31+g(d,p) quantum chemistry theory.

Freshness

Last updated 2026-05-21 17:33:19; freshness should be verified.