Hydroxychloroquine Vibrational Frequency Analysis with PED

13.5 KB of experimental and theoretical vibrational frequency data for the hydroxychloroquine molecule. The dataset includes potential energy distribution (PED) analysis and comparisons with existing literature. It was authored by Aliye Demet Demirag and is available as an XLS file.

Use Cases

• Validate theoretical molecular models based on experimental vibrational frequencies.
• Analyze molecular bond contributions using potential energy distribution (PED) data.
• Benchmark computational chemistry methods against literature-reported values.

Strengths

• Includes both experimental and theoretical data, allowing for direct comparison.
• Contains potential energy distribution (PED) analysis, which provides insight into molecular bond contributions.

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

Freshness

Last updated 2026-05-21 17:33:18; freshness should be verified.