DFT Analysis of Ligands: Electronic and Reactivity Properties

A dataset containing results from Density Functional Theory (DFT) calculations for ligands. The data includes electronic properties such as dipole moment, HOMO-LUMO gap, ionization potential, and reactivity descriptors. The dataset was authored by Saman Asghar and last updated on April 10, 2026.

Use Cases

• Predicting molecular polarity based on calculated dipole moments.
• Modeling chemical reactivity using descriptors like the HOMO-LUMO gap.
• Training ML models to estimate ionization potential from electronic structure data.
• Screening ligand candidates for drug design based on computed electronic properties.

Strengths

• Data is licensed under CC-BY-4.0, permitting open reuse and modification.
• The dataset is small (5.5 KB), facilitating quick download and inspection.

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

Saman Asghar via figshare.

Collection Method

Likely generated via computational Density Functional Theory (DFT) analysis.

Time Range

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Freshness

Last updated 2026-04-10 17:47:53; freshness should be verified.

Geography

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