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Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights
[Image: see text] To better understand the thermochemical kinetics and mechanism of a specific chemical reaction, an accurate estimation of barrier heights (forward and reverse) and reaction energies is vital. Because of the large size of reactants and transition state structures involved in real-li...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9393870/ https://www.ncbi.nlm.nih.gov/pubmed/35930677 http://dx.doi.org/10.1021/acs.jpca.2c03922 |