BAL: Estimated Average Molecular Geometry Parameters from DFT Calculations

Miguel Fernando Molano provides estimated average geometric parameters for the BAL molecule. The dataset contains bond lengths in angstroms and angles in degrees, calculated using three different density functional theory (DFT) methods: B3LYP, M06-2X, and MN15. The data was last updated on June 1, 2026.

Use Cases

• Benchmarking DFT method performance based on calculated bond lengths and angles.
• Comparing molecular geometry predictions across B3LYP, M06-2X, and MN15 levels of theory.
• Validating computational chemistry software outputs against reference geometric parameters.
• Training or testing machine learning models for molecular property prediction based on quantum chemistry data.

Strengths

• Provides results from three distinct DFT methods (B3LYP, M06-2X, MN15) for comparison.
• Data is openly licensed under CC-BY-4.0, permitting reuse and modification.
• File size is 9.5 KB, indicating a compact and focused dataset.

Limitations

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

Provenance

Source

Miguel Fernando Molano via figshare.

Collection Method

Calculated at the B3LYP/6-311++G(3df,3pd), M06-2X/6-311++G(3df,3pd), and MN15/6-311++G(3df,3pd) levels of theory.

Time Range

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Freshness

Last updated 2026-06-01 17:59:10; freshness should be verified.

Geography

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