RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex

Nadia Ben Amor 1 Marie-Catherine Heitz 2
1 Méthodes et outils de la chimie quantique (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
2 Photochimie théorique et computationnelle (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
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Journal articles
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https://hal.archives-ouvertes.fr/hal-02140286
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Submitted on : Monday, May 27, 2019 - 10:49:16 AM
Last modification on : Tuesday, May 28, 2019 - 1:20:07 AM

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Nadia Ben Amor, Marie-Catherine Heitz. RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex. Journal of Computational Chemistry, Wiley, 2019, 40 (17), pp.1614-1621. ⟨10.1002/jcc.25819⟩. ⟨hal-02140286⟩

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