Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information.
- Cuéllar-Zuquin, Juliana 1
- Pepino, Ana Julieta 2
- Galván, Ignacio Fdez. 3
- Rivalta, Ivan 4
- Aquilante, Francesco 5
- Garavelli, Marco 2
- Lindh, Roland 3
- Segarra-Martí, Javier 6
- 1 nstituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, ES-46071 Valencia, Spain
- 2 Dipartimento di Chimica Industriale "Toso Montanari", Universit`a di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy
- 3 Department of Chemistry − BMC, Uppsala University, Uppsala, Sweden
- 4 Univ Lyon, ENS de Lyon, CNRS UMR 5182, Universit ́e Claude Bernard Lyon 1, Laboratoire de Chimie, Lyon, France
- 5 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
- 6 Instituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, ES-46071 Valencia, Spain
Editor: Zenodo
Año de publicación: 2023
Tipo: Dataset
DOI:
10.5281/ZENODO.7883996
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Resumen
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.