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

Samuel Oscar Thomas Mace; Alister S. Goodfellow; Bao N. Nguyen; Benjamin S. Grace; Martin Bates; Malcolm Halcrow; Paul Howard Walton; Yingjian Xu

doi:10.1039/d6qi00844e

January 1, 2026Inorganic Chemistry FrontiersOpen Access

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

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Key Points

The study aims to evaluate the accuracy of DFT methods in predicting spin states of first-row transition metal complexes.
Benchmarking of 127 base metal complexes using various DFT functionals
Analysis of energy gaps between spin states to assess reliability
Comparison with ligand field theory predictions.
B3LYP, PBE0, TPSSh, and M06-L functionals showed unreliable predictions for spin state energies.
Significant variation in energy gaps between lowest energy spin states was noted.
Ligand field theory provided more consistent results compared to DFT methods.

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Implication

Benchmarking DFT methods reveals unreliable spin state predictions in transition metal complexes, suggesting limitations of current models.

Abstract

DFT benchmarking on 127 base metal complexes revealed unreliable spin state predictions by B3LYP, PBE0, TPSSh and M06-L functionals, especially when energy gaps between the lowest energy spin states were...

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Mace et al. (2026) studied this question.

synapsesocial.com/papers/6a0ff374d674f7c03778c257 https://doi.org/10.1039/d6qi00844e

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

Key Points

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Implication

Abstract

Discussion

Cite This Study

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

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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