Single-Ion Solvation Free Energies Computed via a Cluster-Continuum Workflow

A computational protocol for calculating single-ion Gibbs free energies of solvation in different solvents, validated by Morten Lehmann. The dataset likely contains results from a partially automatized workflow combining quantum cluster growth, DFT reoptimization, and implicit solvation models. It was last updated on 2026-04-28.

Use Cases

• Benchmarking solvation models based on computed free energies for ions in water, acetonitrile, methanol, DMSO, diethyl ether, and benzene.
• Evaluating the cluster-continuum method's performance against established single-ion scales like CPA and TATB.
• Studying solvent effects on specific ions, such as fluoride, based on the described charge-assisted hydrogen bonding interactions.

Strengths

• The computational protocol shows excellent agreement with the widely accepted CPA scale for aqueous solutions, as stated in the description.
• Results are provided for multiple solvents: water, acetonitrile, methanol, DMSO, diethyl ether, and benzene.
• The dataset is associated with a specific, detailed methodological validation described in the title and summary.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset size is 5.9 MB, indicating a relatively small scale of results.

Provenance

Source

figshare

Collection Method

A partially automatized computational protocol involving quantum cluster growth, DFT reoptimization, and implicit solvation models.

Freshness

Last updated 2026-04-28 12:33:58; freshness should be verified.