Heats of Formation for 539 Organophosphorus Species from Quantum-Chemistry Computations

Bun Chan used high-level quantum-chemistry methods to compute heats of formation for 539 organophosphorus species missing from the NIST Chemistry WebBook. Machine learning was applied to decompose these values into atomic contributions, revealing thermochemical effects of substituents like CF3 groups. The dataset includes revised atomic parameters for economical HOF calculation protocols.

Use Cases

• Predict thermochemical stability of organophosphorus compounds based on atomic contributions.
• Rationalize chemical reactivity when thermochemical stability does not reflect inertness.
• Benchmark low-cost quantum-chemistry protocols (e.g., ωB97M-V with revised vDZP) for generating heats of formation.
• Fill gaps in the NIST Chemistry WebBook's thermochemical data for organophosphorus species.

Strengths

• Dataset contains 539 computed heats of formation for specific organophosphorus species.
• Methods include high-level quantum-chemistry computations and machine learning analysis.
• Includes revised atomic parameters optimized for economical calculation protocols.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Data may reflect methodological bias inherent to the quantum-chemistry approach.

Provenance

Source

figshare

Collection Method

High-level quantum-chemistry computations and machine learning analysis.

Freshness

Last updated 2026-05-05 23:29:54; freshness should be verified.