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

A set of 539 organophosphorus species from the NIST Chemistry WebBook have their heats of formation calculated using high-level quantum-chemistry methods. The dataset, created by Bun Chan and last updated in May 2026, uses machine learning to decompose the heats of formation into atomic contributions. The work also revises optimal atomic values for atomization methods and identifies cost-effective computational protocols.

Use Cases

• Validating and supplementing thermochemical data for organophosphorus species based on the reported heats of formation.
• Training machine learning models for property prediction based on atomic contribution decomposition.
• Rationalizing chemical reactivity trends based on thermochemical stability and atomic contributions.
• Benchmarking low-cost quantum-chemical protocols for thermochemical accuracy based on the revised parameters.

Strengths

• Contains calculated heats of formation for 539 specific organophosphorus species where experimental data was unavailable.
• Uses high-level quantum-chemistry methods and machine learning for atomic contribution analysis.
• Includes parametrization for additional low-cost computational protocols, such as ωB97M-V with a revised vDZP basis set.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count for the underlying computational data is unknown, which may limit suitability assessment.
• Data may reflect methodological bias inherent to the chosen quantum-chemical computations.

Provenance

Source

figshare, author Bun Chan.

Collection Method

Data generated via high-level quantum-chemistry computations and machine learning analysis.

Freshness

Last updated 2026-05-05 23:29:55; freshness should be verified.