Transition1+: Reaction Barriers and Bond Changes for Chemical Reactions

329.5 KB of CSV files linking reaction IDs to energetic information and bond-breaking/bond-forming features. The Transition1+ dataset was authored by zhaojia dong and last updated on May 11, 2026.

Use Cases

• Predicting reaction rates based on calculated barrier energies.
• Classifying reaction types based on patterns of bond formation and cleavage.
• Training ML models to map reaction identifiers to thermodynamic properties.
• Validating computational methods for transition state identification.

Strengths

• Data is structured in CSV format, facilitating programmatic analysis.
• The dataset is licensed under CC-BY-4.0, allowing for broad reuse and sharing.
• Files are consolidated in a 329.5 KB TAR archive for easy download.

Limitations

• Row count is unknown, which may limit suitability assessment for large-scale modeling.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

zhaojia dong via figshare

Freshness

Last updated 2026-05-11 09:13:09.