Tahchieva, D. and Bakowies, D. and Ramakrishnan, R. and von Lilienfeld, O. A.. (2018) Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for DFT. Journal of chemical theory and computation. pp. 1-11.
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Official URL: https://edoc.unibas.ch/68684/
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Abstract
The reliability of popular density functionals was studied for the description of torsional profiles of 36 molecules: glyoxal, oxalyl halides and their thiocarbonyl derivatives. Sixteen functionals of varying complexity, from local density to range-separated hybrid approximations, have been considered and benchmarked against CCSD(T)-level rotational profiles. For molecules containing heavy halogens, all functionals except M05-2X and M06-2X fail to reproduce barrier heights accurately and a number of functionals introduce spurious minima. Dispersion corrections show no improvement. Calibrated torsion-corrected atom-centered potentials rectify the shortcomings of PBE and also improve on σ-hole based intermolecular binding in dimers and crystals.
| Faculties and Departments: | 05 Faculty of Science > Departement Chemie 05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld) |
|---|---|
| UniBasel Contributors: | Tahchieva, Diana and Bakowies, Dirk and Ramakrishnan, Raghunathan and von Lilienfeld, Anatole |
| Item Type: | Article, refereed |
| Article Subtype: | Research Article |
| Publisher: | American Chemical Society |
| ISSN: | 1549-9618 |
| e-ISSN: | 1549-9626 |
| Note: | Publication type according to Uni Basel Research Database: Journal article |
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| Last Modified: | 15 Apr 2020 10:59 |
| Deposited On: | 31 Jul 2019 07:43 |
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