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Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals()
The performance of fragment-based ab initio (1)H, (13)C, (15)N and (17)O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals. Employing a variety of commonly used density functionals (PBE0, B3LYP, TPSSh, OPBE, PBE, TPSS), w...
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| Publicat a: | Phys Chem Chem Phys |
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| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2016
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4991946/ https://ncbi.nlm.nih.gov/pubmed/27431490 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6cp01831a |
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