Quantum mechanical modeling of the on-grain formation of acetaldehyde on H2O:CO dirty ice surfaces
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.
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7937759 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7937759 |