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Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons
A collection of five challenging datasets, including noncovalent interactions, reaction barriers and electronic rearrangements of medium-sized hydrocarbons, has been selected to verify the robustness of double-hybrid functionals used in conjunction with the small DH-SVPD basis set, especially develo...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9037073/ https://www.ncbi.nlm.nih.gov/pubmed/35479441 http://dx.doi.org/10.1039/d1ra04108h |