Experimental Solvent Free Energy Contributions for Chemical Reaction Modeling

A 4.6 MB dataset from figshare, last updated April 13, 2026, by author Egor A. Eliseev. It provides experimentally derived free energy contributions for several solvents, benchmarked against conventional computational approximations. The data is intended to improve the accuracy of models for processes involving solvent molecules.

Use Cases

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

Strengths

• Data is derived from experimental thermodynamics data, providing an alternative to ideal gas approximations.
• Benchmarked on a set of solvent–ligand exchange reactions with accurately measured enthalpies and entropies.
• Released under a CC-BY-NC-4.0 license, allowing for non-commercial reuse with attribution.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small at 4.6 MB, which may limit the scope of solvents or reactions covered.

Provenance

Source

figshare

Collection Method

Extracted from experimental thermodynamics data and benchmarked against computational approaches.

Time Range

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Freshness

Last updated 2026-04-13 07:29:46.

Geography

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