What is it about?
Modelling the energies of metal complexes is important in understanding a range of problems from designing new materials to how enzymes function.
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Why is it important?
In this work we examine Fe(III) spin crossover systems, a problem rarely considered.
Perspectives
It's my hope that readers of the paper will gain an appreciation of the difficulties in calculating spin states in spin crossover systems. I also hope that readers will realise that assumptions based on other systems can be dangerous.
Dr David J. Harding
Suranaree University of Technology
Read the Original
This page is a summary of: Comparison of density functionals for the study of the high spin low spin gap in Fe(III) spin crossover complexes, International Journal of Quantum Chemistry, February 2017, Wiley,
DOI: 10.1002/qua.25362.
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