Pinellia Ternata Compound Properties from B3LYP/6-31+G(d,p) Calculations

9.5 KB of calculated quantum chemical properties for compounds from the plant Pinellia ternata. The dataset includes total energy, enthalpy, Gibbs free energy, hardness, softness, and electron affinity, computed at the B3LYP/6-31+G(d,p) level of theory. It was authored by Guoqiang Bian and last updated on May 18, 2026.

Use Cases

• Predicting chemical reactivity based on calculated hardness and softness values.
• Analyzing thermodynamic stability using total energy, enthalpy, and Gibbs free energy data.
• Modeling electron transfer processes using calculated electron affinity values.
• Benchmarking quantum chemical methods for specific classes of organic molecules.

Strengths

• Data is licensed under CC-BY-4.0, allowing for open sharing and reuse.
• Properties are calculated at a specific, named level of theory (B3LYP/6-31+G(d,p)), providing methodological clarity.
• Units for each calculated property are explicitly defined in the description.

Limitations

• The dataset is very small at 9.5 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• The number of compounds and rows is unknown, which may limit suitability assessment.

Provenance

Source

Guoqiang Bian via figshare

Collection Method

Calculated using quantum chemical methods at the B3LYP/6-31+G(d,p) level of theory.

Freshness

Last updated 2026-05-18 17:31:29; freshness should be verified.