Experimental vs. Computed Solvent Free Energy Contributions for Chemical Reactions

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

Use Cases

• Benchmarking computational free energy methods against experimental thermodynamic data mentioned in the description
• Improving accuracy of solvent–ligand exchange reaction models based on the described experimental free energy contributions
• Calibrating computational approaches for processes involving solvent molecules as active participants, as discussed in the description

Strengths

• Data is derived from experimental thermodynamics data, providing a benchmark for computational methods.
• Benchmarked on a set of solvent–ligand exchange reactions with accurately measured enthalpies and entropies.
• Last updated on 2026-04-13, indicating recent maintenance.

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 98.8 KB, indicating a very limited scope.

Provenance

Source

figshare

Collection Method

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

Time Range

Benchmark data timeframe is not specified.

Freshness

Last updated 2026-04-13 07:29:50.

Geography

Spatial coverage is not specified.