Work

A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes

Year: 2026

Type: article

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.

Source: RSC Advances

DOI: 10.1039/d5ra09636g

Authors: Esha Gera, Kuduva R. Vignesh

Institution: Indian Institute of Science Education and Research Mohali

Language: English

Topic: Magnetism in coordination complexes

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,042

Funders: Indian Institute of Science Education and Research Mohali, Science and Engineering Research Board