Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

The calculation of the energy gap between the magnetic states of organic poly-radicals still represents a challenging playground for quantum chemistry, and high-level techniques are required to obtain accurate estimates. On these grounds, the aim of the present study is twofold. From the one side, i...

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Veröffentlicht in:	The Journal of chemical physics 2017-03, Vol.146 (10), p.104103-104103
Hauptverfasser:	Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Prampolini, Giacomo
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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