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 | 2026-02-06T10:13:21Z | - |
| dc.date.available | 2026-02-06T11:12:29.780941+01:00 | |
| dc.date.available | 2026-02-06T10:13:21Z | - |
| dc.date.created | 2026-02-06T11:12:29.780941+01:00 | |
| dc.date.issued | 2026-02-06T11:12:29.780941+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/485758 | - |
| dc.description.abstract | UKS/PBE0/def2-TZVPP/COSMO TD-DFT calculation on EQ1-Br | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-622 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | EQ1-Br_Orca_TDDFT | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.0 | |
| cml.program.other | RELEASE | |
| cml.method | TDDFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | CPCM(chloroform) | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -5853.04728145869740 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C9H13Br2N2O2Ru | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Isomers_Ru_acac - DOI: 10.19061/iochem-bd-6-622 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/485758
Item files in Browse 
HTML5 resume (see conditions inside)