Published 2025
| Version v1
Dataset
Open
Dataset for Low Symmetry Face-capped Fe(II) Tetrahedra Through Anisotropic Ligand Extension
Authors/Creators
Description
Supporting dataset for: “Low Symmetry Face-capped Fe(II) Tetrahedra Through Anisotropic Ligand Extension", Jack D. Evans and coworkers, 2025
Contains (in a zipped directory):
- XYZ: structure files of the cages T123(A) and T123(B)
- input, output and datafiles: All Orca DFT simulations for optimisations and energy calculations for the cages and ligands
Files
Files
(1.1 GB)
| Name | Size | |
|---|---|---|
|
md5:9def43f66d0dabb990d5c60928230a9d
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1.1 GB | Download |
Additional details
Related works
- Is supplement to
- Publication: 10.1002/anie.202503473 (DOI)
Dates
- Accepted
-
2025-03