Published August 12, 2023
| Version v1
Dataset
Open
Quantum mechanical modeling of the on-grain formation of acetaldehyde on H2O:CO dirty ice surfaces
Authors/Creators
- 1. Departament de Química, Universitat Autònoma de Barcelona, Bellaterra, 08193, Catalonia, Spain
- 2. Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7, 10125, Torino, Italy
- 3. Univ. Grenoble Alpes, CNRS, Institut de Planétologie et d'Astrophysique de Grenoble (IPAG), 38000 Grenoble, France
Description
This Supporting Material contains:
- Cartesian coordinates of HF-3c optimized minima and transition state for the reaction in gas phase, in .xyz format, computed using Gaussian16 code;
- Fractional coordinates of HF-3c optimized minima and trasition state structures for crystalline periodic models in .mol format, editable with MOLDRAW, computed using CRYSTAL17 computer code.
Files
SI_acetaldehyde_formation.zip
Files
(220.4 kB)
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