Molecular Orbital G-Shift Data and Active Space Plots

Tables of g-shift data and plots depicting molecular orbitals selected in the active space for various molecules. The dataset is 15.3 MB and consists of PDF files. It was authored by Nicholas Yiching Chiang and last updated on May 6, 2026.

Use Cases

• Validate quantum chemistry calculations based on g-shift data
• Analyze molecular orbital selection for active space construction based on the provided plots
• Benchmark computational methods against experimental or theoretical g-shift values

Strengths

• Dataset size is 15.3 MB, indicating a manageable download
• License is CC-BY-4.0, allowing for broad reuse and sharing

Limitations

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

Provenance

Source

figshare

Freshness

Last updated 2026-05-06 12:05:12; freshness should be verified