Bond Additivity Parameters for G3MP2B3 and G3B3 Composite Methods

A small dataset of bond additivity parameters expressed in kcal/mol for the G3MP2B3 and G3B3 composite computational chemistry methods. The 5.5 KB XLS file was authored by Miguel Fernando Molano and last updated on June 1, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.

Use Cases

• Calculate molecular enthalpies of formation based on bond additivity parameters.
• Benchmark and compare the performance of the G3MP2B3 and G3B3 methods.
• Parameterize thermochemical prediction models using bond contribution values.
• Validate computational chemistry results against experimental thermochemical data.

Strengths

• File size is 5.5 KB, indicating a compact and focused dataset.
• License is CC-BY-4.0, permitting open sharing and adaptation.
• Last update date is explicitly provided as 2026-06-01.

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

figshare

Collection Method

Likely derived from computational quantum chemistry calculations.

Time Range

null

Freshness

Last updated 2026-06-01 17:59:12; freshness should be verified.

Geography

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