Hydrogen Atom Transfer Barriers for Iron(IV)-Oxo Complexes via DFT and CASPT2

Ten Fe(IV)O complexes were investigated using density functional theory and multireference ab initio calculations to obtain reference activation free energies for methane activation. The dataset, authored by Vic Austen and last updated in May 2026, likely contains computational results from this study. Findings include a predicted promising catalyst and benchmarking of DFT functionals against multireference barriers.

Use Cases

• Benchmarking density functional theory functionals based on multireference activation free energies mentioned in the description
• Identifying catalyst design principles based on correlations with key distances along the H-transfer coordinate
• Training data-driven models for Fe(IV)O HAT reactivity prediction based on the proposed expansion to larger datasets

Strengths

• Dataset includes results from ten distinct Fe(IV)O complexes, providing a comparative series.
• Benchmarks common DFT functionals against multireference (CASPT2) barriers, highlighting pathway-dependent accuracy.
• Identifies a specific complex, [FeIVO(tBu3tacn)]2+, as a promising methane-activation catalyst at room temperature.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small at 40.5 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Computational study using density functional theory and multireference ab initio calculations (CASPT2).

Freshness

Last updated 2026-05-18 12:03:45