Published May 1, 2023
| Version v2
Dataset
Open
Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size. Supplementary Information.
Authors/Creators
- 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. 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. Instituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, ES-46071 Valencia, Spain
Description
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.
Files
ADE_LaGS.zip
Files
(168.9 kB)
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