Experimental vs. Computational Solvent Free Energy Contributions for Reaction Modeling

A dataset comparing accurate free energy contributions for solvents derived from experimental thermodynamics data against conventional computational approximations. The data, authored by Egor A. Eliseev and last updated in April 2026, is benchmarked on a set of solvent-ligand exchange reactions with measured enthalpies and entropies. It shows deviations of up to ~2 kcal/mol between methods.

Use Cases

• Benchmarking computational free energy methods based on experimental thermodynamics data mentioned in the description
• Improving accuracy of solvent-ligand exchange reaction models based on the described experimental free energy contributions
• Calibrating computational models for processes involving solvent molecules based on the provided comparative data

Strengths

• Data is derived from experimental thermodynamics data, providing a benchmark for computational methods
• Benchmarked on solvent-ligand exchange reactions with accurately measured enthalpies and entropies
• Shows specific quantitative deviations (up to ~2 kcal/mol) between conventional and experimental approaches

Limitations

• Row count is unknown, which may limit suitability assessment
• Column-level documentation is absent; field semantics must be inferred after download
• The dataset is very small (6.4 KB), indicating limited scope

Provenance

Source

figshare

Collection Method

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

Time Range

Benchmark data collection timeframe is unspecified.

Freshness

Last updated 2026-04-13 07:29:45; freshness should be verified

Geography

Spatial coverage is unspecified.