Molybdate Ion NMR Shielding Data from Relativistic DFT Embedding Simulations

Results from computational chemistry simulations investigating solvent effects on the nuclear magnetic resonance shielding constants of the molybdate ion. The data was generated by Lo c Halbert of Université de Lille using two- and four-component relativistic density functional theory embedding approaches. The dataset includes analysis of errors via statistical methods and real-space representations of shielding densities.

Use Cases

• Benchmarking embedding methods for solvent effects based on the described DFT calculations
• Analyzing the importance of spin-orbit coupling for NMR shielding based on the comparison of relativistic Hamiltonians
• Studying the electronic contributions to magnetic response in solution based on the described comparison to supermolecular calculations

Strengths

• Analysis includes both scalar and full relativistic treatments, allowing for direct comparison of spin-orbit coupling effects
• Results are validated against reference supermolecular calculations mentioned in the description
• Error analysis employs both statistical methods and real-space representations of NMR shielding densities

Limitations

• Row count and dataset size are unknown, which may limit suitability assessment
• Column-level documentation is absent; field semantics must be inferred after download
• Last update date is unknown; freshness unverified

Provenance

Source

Université de Lille

Collection Method

Computational simulations using density functional theory (DFT) with relativistic embedding approaches

Time Range

unknown

Freshness

unknown

Geography

unknown