BAL: Thermochemical Data from Atomization Energies in kcal/mol

Thermochemical data for BAL calculated from atomization energies in kcal/mol. The dataset was authored by Miguel Fernando Molano and last updated on 2026-06-01. It is a small dataset, 5.5 KB in size, and is available under a CC-BY-4.0 license.

Use Cases

• Calculate thermodynamic properties based on atomization energies.
• Benchmark computational chemistry methods using the BAL molecule.
• Validate molecular energy calculations against the provided kcal/mol values.

Strengths

• Data is provided in a standard XLS format, facilitating analysis in spreadsheet software.
• The dataset is openly licensed under CC-BY-4.0, allowing for reuse and redistribution.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Miguel Fernando Molano via figshare

Collection Method

Calculated from atomization energies.

Freshness

Last updated 2026-06-01 17:59:11; freshness should be verified.