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Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry
[Image: see text] A recently developed strategy for the computation at affordable cost of reliable barrier heights ruling reactions in the gas phase (junChS, [Barone, V.; J. Chem. Theory Comput.2021, 17, 4913−492834228935]) has been extended to the employment of explicitly correlated (F12) methods....
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10308586/ https://www.ncbi.nlm.nih.gov/pubmed/37255278 http://dx.doi.org/10.1021/acs.jctc.3c00343 |