Experimental Solvent Free Energy Contributions for Reaction Modeling

Accurate free energy contributions for several solvents, extracted from experimental thermodynamics data, are compared to conventional computational approximations. The dataset, authored by Egor A. Eliseev and last updated in April 2026, benchmarks these values on a set of solvent–ligand exchange reactions with measured enthalpies and entropies. It shows deviations of up to ∼2 kcal/mol from conventional methods, with experimental contributions providing 1–2 kcal/mol more accurate results.

Use Cases

• Benchmarking computational free energy approximations based on experimental thermodynamics data.
• Improving accuracy of solvent–ligand exchange reaction models based on the provided free energy contributions.
• Calibrating computational models for processes involving highly polar transition states or intermediates.

Strengths

• Data is derived from experimental thermodynamics data, providing a non-computational benchmark.
• Benchmarked on a set of solvent–ligand exchange reactions with accurately measured enthalpies and entropies.
• Last updated in April 2026, indicating recent curation.

Limitations

• Row count and column-level documentation are unknown, limiting suitability assessment.
• The dataset is small at 113.4 KB, suggesting a limited scope of solvents or reactions.

Provenance

Source

figshare, authored by Egor A. Eliseev.

Collection Method

Free energy contributions extracted from experimental thermodynamics data.

Time Range

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Freshness

Last updated 2026-04-13 07:29:47.

Geography

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