An archive of computational chemistry work produced using Imperial College's High Performance Computing Service. The dataset likely contains outputs from Gaussian software calculations for the molecule C18H23NO3. Author Henry S. Rzepa contributed this collection, which is available under an Open Access (green) license.
Use Cases
- Training ML models for molecular property prediction based on quantum chemistry outputs.
- Benchmarking computational chemistry software performance using archived job data.
- Analyzing the relationship between computational parameters and molecular energy states.
Strengths
- Data originates from a recognized high-performance computing service at Imperial College.
- The dataset is associated with a specific, documented chemical compound (C18H23NO3).
Limitations
- Description metadata is limited; actual data quality requires manual inspection after download.
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
Provenance
- Source
- Imperial College High Performance Computing Service
- Collection Method
- Archive of work produced using the service's resources.