Ready-to-use data for two large NMR chemical shift benchmarks (NS372 and TM70)
| dc.contributor.author | Schattenberg, Caspar Jonas | |
| dc.contributor.other | Kaupp, Martin | |
| dc.date.accessioned | 2024-03-22T07:20:35Z | |
| dc.date.available | 2024-03-22T07:20:35Z | |
| dc.date.issued | 2024-03-21 | |
| dc.description.abstract | This directory contains the input structures (in Cartesian coordinates) and molecular charges for the molecules contained in the NS372 main-group NMR shielding/shift benchmark (An extended benchmark set of main-group nuclear shielding constants and its use to evaluate DFT methods C. J. Schattenberg, M. Kaupp J. Chem. Theory Comput. 2021, 17, 7602-7621. DOI: 10.1021/acs.jctc.1c00919) and for the TM70 benchmark set of 3d transition-metal NMR shifts (Systematic evaluation of modern density functional methods for the computation of NMR shifts of 3d transition-metal nuclei C. J. Schattenberg, M. Lehmann, M. Bühl, M. Kaupp J. Chem. Theory Comput. 2022, 18, 273-292. DOI: 10.1021/acs.jctc.1c00964.). With these structures and charges, researchers can set up their own benchmarking of quantum-chemical methods with their code and methods of choice. | en |
| dc.description.sponsorship | DFG, 387284271, SFB 1349, Charakterisierung Fluor-Spezifischer Wechselwirkungen in der Gasphase (C03) | |
| dc.identifier.uri | https://depositonce.tu-berlin.de/handle/11303/21276 | |
| dc.identifier.uri | https://doi.org/10.14279/depositonce-20076 | |
| dc.language.iso | en | |
| dc.relation.issupplementto | https://doi.org/10.1021/acs.jctc.1c00919 | |
| dc.relation.issupplementto | https://doi.org/10.1021/acs.jctc.1c00964 | |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
| dc.subject.ddc | 500 | |
| dc.subject.other | cartesian coordinates | en |
| dc.subject.other | NMR shielding/shift | en |
| dc.subject.other | NS372 | en |
| dc.subject.other | TM70 | en |
| dc.subject.other | benchmark setup | en |
| dc.title | Ready-to-use data for two large NMR chemical shift benchmarks (NS372 and TM70) | en |
| dc.type | Generic Research Data | |
| tub.accessrights.dnb | free | * |
| tub.affiliation | Fak. 2 Mathematik und Naturwissenschaften::Inst. Chemie::FG Theoretische Chemie - Quantenchemie |