Computational Data: Quantum Chemistry Calculations for Stimulus-Controlled Cycloadditions

Computational chemistry data from quantum mechanical calculations for stimulus-controlled cycloaddition reactions. The 548.4 MB dataset includes conformational searches, ground state and transition state optimizations, molecular orbitals, and intrinsic reaction coordinates. Authored by Bella Albano and last updated on April 30, 2026, it is shared under a CC-BY-4.0 license.

Use Cases

• Training machine learning models for reaction barrier prediction based on transition state structures.
• Benchmarking quantum chemistry methods using the provided ground state and transition state geometries.
• Analyzing molecular orbital interactions for cycloaddition reactions based on the computed orbital data.
• Studying reaction pathways and conformational flexibility using the intrinsic reaction coordinate (IRC) data.

Strengths

• Dataset size is 548.4 MB, indicating a substantial volume of computational output.
• Data is structured into specific directories (crest, opt, IRC) for different calculation types.
• License is explicitly stated as CC-BY-4.0, permitting broad reuse with attribution.

Limitations

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

Provenance

Source

figshare

Collection Method

Generated via quantum mechanical computational chemistry methods.

Time Range

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Freshness

Last updated 2026-04-30 14:55:27; freshness should be verified.

Geography

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