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High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions
Quantitative chemical reaction data, including activation energies and reaction rates, are crucial for developing detailed kinetic mechanisms and accurately predicting reaction outcomes. However, such data are often difficult to find, and high-quality datasets are especially rare. Here, we use CCSD(...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9293986/ https://www.ncbi.nlm.nih.gov/pubmed/35851390 http://dx.doi.org/10.1038/s41597-022-01529-6 |