◆ RSC Advances2026-01-01· Density functional theory
A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes
Esha Gera, Kuduva R. Vignesh
原始摘要（英文原文）· Original 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.
A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes — 科研速览 Science Skim