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Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules
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unpublished
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-z basis set including polarization functions on all atoms provides with the best results across different
doi:10.1021/acs.inorgchem.8b01821.s001
fatcat:ygy5znbj4zda5g72hlya7ckjra