Published January 8, 2026 | Version 1.0
Dataset Open

Prediction of Energies of Spin States for First Row Transition Metal Complexes: DFT vs Ligand Field Theory

Authors/Creators

  • 1. ROR icon University of Leeds
  • 2. EDMO icon University of Leeds, School of Chemistry

Contributors

  • 1. ROR icon University of York
  • 2. University of Leeds

Files

base_spin_dataset.zip

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Additional details

Funding

Engineering and Physical Sciences Research Council
Adopting Green Solvents through Predicting Reaction Outcomes with AI/Machine Learning EP/X021033/1

Dates

Copyrighted
2026-01-08
Data uploaded