{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["16(3)"],"submitter":["Gera E"],"pubmed_abstract":["In this paper, the spin-crossover (SCO) behavior of 26 transition metal complexes has been investigated by Density Functional Theory (DFT) using nine density functionals such as TPSS, BLYP, TPSSh, B3LYP, B3LYP*, OPBE, O3LYP, B3P86, and X3LYP, providing a comprehensive analysis of their effect towards computing spin-state energy gaps and spin transition temperature (<i>T</i> <sub>1/2</sub>) of these SCO complexes. The SCO behavior of a complex highly depends on the free energy balance of high- and low-spin states, which is likewise influenced by physical properties including dispersion and vibrational entropy, which are all considered in the performed DFT calculations. Among all the tested functionals, the hybrid <i>meta</i>-GGA TPSSh functional and the B3LYP* functional predict the correct ground state and a reasonable HS-LS energy gap for all the SCO complexes. Their contemporary functionals, such as pure <i>meta</i>-GGA TPSS and GGA BLYP functionals, also predict the correct GS for all the complexes, but they overestimate the HS-LS gaps. Interestingly, the OPBE and the B3P86 functionals also predict the correct ground state for nearly 50% of the studied complexes. The TPSSh-predicted energy gap is in the proper range for SCO to occur in the majority of cases, including the SCO complexes with unusual geometry, and the <i>T</i> <sub>1/2</sub> predicted using this functional is also in good agreement with the experimental ones."],"journal":["RSC advances"],"pagination":["2241-2254"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12781908"],"repository":["biostudies-literature"],"pubmed_title":["A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes."],"pmcid":["PMC12781908"],"pubmed_authors":["Vignesh KR","Gera E"],"additional_accession":[]},"is_claimable":false,"name":"A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes.","description":"In this paper, the spin-crossover (SCO) behavior of 26 transition metal complexes has been investigated by Density Functional Theory (DFT) using nine density functionals such as TPSS, BLYP, TPSSh, B3LYP, B3LYP*, OPBE, O3LYP, B3P86, and X3LYP, providing a comprehensive analysis of their effect towards computing spin-state energy gaps and spin transition temperature (<i>T</i> <sub>1/2</sub>) of these SCO complexes. The SCO behavior of a complex highly depends on the free energy balance of high- and low-spin states, which is likewise influenced by physical properties including dispersion and vibrational entropy, which are all considered in the performed DFT calculations. Among all the tested functionals, the hybrid <i>meta</i>-GGA TPSSh functional and the B3LYP* functional predict the correct ground state and a reasonable HS-LS energy gap for all the SCO complexes. Their contemporary functionals, such as pure <i>meta</i>-GGA TPSS and GGA BLYP functionals, also predict the correct GS for all the complexes, but they overestimate the HS-LS gaps. Interestingly, the OPBE and the B3P86 functionals also predict the correct ground state for nearly 50% of the studied complexes. The TPSSh-predicted energy gap is in the proper range for SCO to occur in the majority of cases, including the SCO complexes with unusual geometry, and the <i>T</i> <sub>1/2</sub> predicted using this functional is also in good agreement with the experimental ones.","dates":{"release":"2026-01-01T00:00:00Z","publication":"2026 Jan","modification":"2026-06-06T12:40:48.675Z","creation":"2026-05-30T03:11:32.211Z"},"accession":"S-EPMC12781908","cross_references":{"pubmed":["41522242"],"doi":["10.1039/d5ra09636g"]}}