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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sánchez Muñoz, Laura | |
| dc.date.accessioned | 2025-10-17T14:59:38Z | - |
| dc.date.available | 2025-10-17T16:59:13.554169+02:00 | |
| dc.date.available | 2025-10-17T14:59:38Z | - |
| dc.date.created | 2025-10-17T16:59:13.554169+02:00 | |
| dc.date.issued | 2025-10-17T16:59:13.554169+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479401 | - |
| dc.description.abstract | Opt Calc | |
| dc.publisher | Institut de Química Teòrica i Computacional | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-595 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | T4_ligand_optimization_Singlet_State_PBE | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.3 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | DEF2-TZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -3 | |
| cml.energy.value | -3564.50087863 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C33H15N3O12S3Y | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Eu_ligands - DOI: 10.19061/iochem-bd-6-595 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479401
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