Outline
DOI: 10.1039/d6cp01093h ISSN: 1463-9076
Quantitative evaluation of TD-DFT functionals for UV-vis spectroscopy in Ni and Co complexes
Renan R. Bertoloni, Antonio G. S. de Oliveira-FilhoThis work benchmarks TD-DFT methods for predicting UV-vis spectra of mononuclear Ni and Co complexes, developing a functional ranking based on both spectral shape and excitation energies.
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