73 TS for cis geometry suprafacial, N epimer G = -648.951789 (vs G = -648.933983 for NH is

Henry Rzepa of Imperial College London provides a dataset of Gaussian 16 calculations. The data likely contains transition state (TS) calculations for cis geometry suprafacial and N epimer isomerization, with reported Gibbs free energy values and intrinsic reaction coordinate (IRC) data. Columns suggest detailed computational chemistry outputs for analyzing reaction pathways and energy differences between isomers.

Use Cases

• Analyzing transition state energies for cis-trans isomerization (inferred from domain, verify after download)
• Comparing Gibbs free energy differences between epimers (inferred from domain, verify after download)
• Validating intrinsic reaction coordinate (IRC) pathways for organic reactions (inferred from domain, verify after download)

Strengths

• Dataset originates from a known academic institution, Imperial College London
• Cross-platform presence on PapersWithCode suggests established academic use

Limitations

• Metadata is minimal; actual content requires verification after download
• Key details like row count, column names, and file size are unknown across all sources
• Last updated date is unknown, raising questions about data freshness

Provenance

Source

Henry Rzepa, Imperial College London

Collection Method

Gaussian 16 computational chemistry calculations