Global Reactivity Descriptors for Lignans Calculated via DFT

Global reactivity descriptors for lignans, calculated using Density Functional Theory at the B3LYP/6-311++G(d,p) level in the gas phase. The dataset was authored by Montserrath Abigail León Flores and last updated on 2026-05-28. It is a small dataset, 5.5 KB in size, shared under a CC-BY-4.0 license.

Use Cases

• Predicting chemical reactivity of lignans based on calculated quantum chemical descriptors.
• Training machine learning models to relate electronic structure to biological activity using DFT-derived features.
• Benchmarking computational methods for organic molecules using a set of standardized reactivity metrics.
• Analyzing trends in electrophilicity or nucleophilicity across a series of lignan structures.

Strengths

• Dataset is openly shared under a permissive CC-BY-4.0 license.
• The computational method (B3LYP/6-311++G(d,p) level) is explicitly stated, allowing for reproducibility.
• The dataset is small (5.5 KB), ensuring quick download and easy inspection.

Limitations

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

Provenance

Source

Montserrath Abigail León Flores via figshare.

Collection Method

Calculated computationally using Density Functional Theory (DFT).

Freshness

Last updated 2026-05-28 17:41:32; freshness should be verified.