A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes
Abstract
Using DFT, the spin-crossover behavior of 26 3d-metal complexes has been analyzed using 9 different functionals, providing keen information about their efficiency in predicting spin ground state, transition temperature, and spin pairing energies.
Fields of Study & Subjects
Magnetism in coordination complexes
Organic Light-Emitting Diodes Research
Organic and Molecular Conductors Research
Publication details
- Journal / source
- RSC Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 16
- Issue
- 3
- Pages
- 2241–2254
- Publication date
- 1 January 2026
- Language
- EN