Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information.

  1. Cuéllar-Zuquin, Juliana 1
  2. Pepino, Ana Julieta 2
  3. Galván, Ignacio Fdez. 3
  4. Rivalta, Ivan 2
  5. Aquilante, Francesco 4
  6. Garavelli, Marco 2
  7. Lindh, Roland 3
  8. Segarra-Martí, Javier 5
  1. 1 nstituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, ES-46071 Valencia, Spain
  2. 2 Dipartimento di Chimica Industriale "Toso Montanari", Universit`a di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy
  3. 3 Department of Chemistry − BMC, Uppsala University, Uppsala, Sweden
  4. 4 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), ́Ecole Polytechnique F ́ed ́erale de Lausanne, CH-1015 Lausanne, Switzerland
  5. 5 Instituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, ES-46071 Valencia, Spain
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Éditeur: Zenodo

Année de publication: 2023

Type: Dataset

DOI: 10.5281/ZENODO.8348402 lock_openAccès ouvert editor

Résumé

Supplementary information that contains several files with the Cartesian coordinates for each one of the conical intersections optimized for each nucleobase at every active space studied.