Experimental and Calculated Free Energy Contributions for Solvent Molecules

Experimental thermodynamics data provides accurate free energy contributions for several solvents, benchmarked against conventional computational approximations. The dataset, created by Egor A. Eliseev and last updated in April 2026, compares these values on a set of solvent-ligand exchange reactions with measured enthalpies and entropies. Deviations of up to ~2 kcal/mol are reported, with experimental contributions improving accuracy in such cases.

Use Cases

• Benchmarking computational free energy approximations against experimental thermodynamics data.
• Improving accuracy of solvent-ligand exchange reaction models using experimentally derived energy contributions.
• Modeling processes involving the coming or leaving of solvent molecules in highly polar transition states.

Strengths

• Data is derived from experimental thermodynamics data, providing an accurate benchmark.
• Benchmarked on solvent-ligand exchange reactions with accurately measured enthalpies and entropies.
• File size is 17.0 KB, indicating a focused and likely well-defined dataset.

Limitations

• Row count and column-level documentation are unknown; field semantics must be inferred after download.
• The dataset's scope is limited to free energy contributions for several solvents and a specific reaction set.

Provenance

Source

figshare

Collection Method

Extracted from experimental thermodynamics data and compared to conventional computational approaches.

Time Range

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Freshness

Last updated 2026-04-13 07:29:49

Geography

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