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Manuscript title: First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Castro, Abril | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2020-11-05T17:11:36Z | - |
| dc.date.available | 2020-11-05T17:11:36Z | - |
| dc.date.created | 2020-11-05T18:11:34.434+01:00 | - |
| dc.date.issued | 2020-11-05T18:11:34.434+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195039 | - |
| dc.description | 2c-PBE | - |
| dc.publisher | Hylleraas Centre for Quantum Molecular Sciences | - |
| dc.relation | Original title: First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics DOI: 10.1021/acs.inorgchem.0c02753 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-69 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.0c02753 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | snap-23 | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-11-05T17:11:36Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | PBE | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.formula.generic | C42H78Ir6N16O2 | en |
| cml.calculationtype | Single point NMR | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Iridium_polyhydride_complexes - DOI: 10.19061/iochem-bd-6-69 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/195039
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