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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nesterov, Dmytro | |
| dc.date.accessioned | 2026-07-23T14:18:55Z | - |
| dc.date.available | 2026-07-23T14:18:50.827674Z | |
| dc.date.available | 2026-07-23T14:18:55Z | - |
| dc.date.created | 2026-07-23T14:18:50.827674Z | |
| dc.date.issued | 2026-07-23T14:18:50.827674Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501206 | - |
| dc.description.abstract | DFT optimized structure (wB97X-V/def2-TZVP level) assuming S = 3/2 ground state. | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | Fundação para a Ciência e a Tecnologia, Portugal | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-687 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | LB209_DFT-OPT_IS | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVP | |
| cml.basisset | AutoAux | |
| cml.multiplicity | 4 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -8009.94440752729133 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C28H19Br2FeN4O4 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | LB209 - DOI: 10.19061/iochem-bd-6-687 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501206
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