POCOP Complexes: Computational Chemistry Files for Aluminum and Gallium

283.3 MB of computational chemistry files for group 13 POCOP complexes authored by Sanjukta Pahar. The collection includes files for closed, open, and transition state calculations for aluminum and gallium complexes. It was last updated on May 6, 2026.

Use Cases

• Analyze molecular geometries based on XYZ coordinate files mentioned in the description
• Calculate electronic structures based on FCHK and CHK wavefunction files mentioned in the description
• Simulate reaction pathways based on transition state calculation files mentioned in the description
• Perform quantum chemical calculations based on LOG and OUT output files mentioned in the description

Strengths

• 283.3 MB of raw computational chemistry files
• Includes files for closed, open, and transition state calculations as described

Limitations

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

Provenance

Source

figshare

Freshness

Last updated 2026-05-06 14:22:27