ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | |
| dc.date.accessioned | 2025-10-01T10:37:23Z | - |
| dc.date.available | 2025-10-01T12:37:07.829539+02:00 | |
| dc.date.available | 2025-10-01T10:37:23Z | - |
| dc.date.created | 2025-10-01T12:37:07.829539+02:00 | |
| dc.date.issued | 2025-10-01T12:37:07.829539+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478946 | - |
| dc.description.abstract | PBE0 SO-ZORA and fully relativistic calculation of 199Hg NMR shielding from ADF and ReSpect (additional files) | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-586 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | HgCl5_2c_4c_NMR | |
| dc.type | dataset | |
| cml.program.name | AMS | |
| cml.program.version | 2024.102 | |
| cml.program.other | r122055 | |
| cml.method | PBE0 == Not Default == | |
| cml.basisset | TZ2P | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -3 | |
| cml.energy.value | -970.602347 | |
| cml.energy.units | eV | |
| cml.formula.generic | Cl5Hg | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Hg_ssNMR - DOI: 10.19061/iochem-bd-6-586 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478946
Item files in Browse 
HTML5 resume (see conditions inside)