Center Co-DFT: Density Functional Theory Cluster Calculations

DFT cluster calculations performed using ORCA 6.0 software. The dataset is published on figshare under a CC-BY-4.0 license by author Carl Brozek. Its last update was recorded on 2026-05-26 18:23:35.

Use Cases

• Benchmarking DFT methods on cluster systems (inferred from domain, verify after download)
• Training machine learning potentials for molecular interactions (inferred from domain, verify after download)
• Analyzing electronic structure properties of specific molecular aggregates (inferred from domain, verify after download)

Strengths

• Published on figshare with a permissive CC-BY-4.0 license.
• File size is 12.7 MB, indicating a contained and likely focused dataset.

Limitations

• Metadata is minimal; actual content requires verification after download.
• Row count and column-level documentation are unknown, which may limit suitability assessment.
• Data may reflect methodological bias inherent to the specific ORCA 6.0 calculations.

Provenance

Source

Carl Brozek

Collection Method

Calculations performed using ORCA 6.0 software.

Freshness

Last updated 2026-05-26 18:23:35; freshness should be verified.