2026-04-17T04:31:00Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1548242025-12-04T21:42:39Zcom_2072_1057col_2072_478917col_2072_478933

00925njm 22002777a 4500 dc Cirera Fernández, Jordi author Via Nadal, Mireia author Ruiz Sabín, Eliseo author 2020-04-02T08:41:34Z 2020-04-02T08:41:34Z 2018-11-01 2020-04-02T08:41:34Z A systematic study of the performance of several density functional methodologies to study spin-crossover (SCO) on first row transition metal complexes is reported. All functionals have been tested against several mononuclear systems containing first row transition metal complexes and exhibiting spin-crossover. Among the tested functionals, the hybrid meta-GGA functional TPSSh with a triple-ζ basis set including polarization functions on all atoms provides the best results across different metals and oxidation states, and its performance in both predicting the correct ground state and the right energy window for SCO to occur is quite satisfactory. The effect of some additional contributions,such as zero-point energies, relativistic effects, and intra-molecular dispersion interactions, has been analyzed. The reported strategy thus expands the use of the TPSSh functional to other metals and oxidation states other than FeII, making it the method of choice to study SCO in first row transition metal complexes. Additionally, the presented results validate the potential use of the TPSSh functional for virtual screening of new molecules with SCO, or its use in the study of the electronic structure of such systems. Teoria quàntica Metalls de transició Molècules Quantum theory Transition metals Molecules Benchmarking density functional methods for calculation of state energies of first row spin-crossover molecules