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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | |
| dc.date.accessioned | 2026-02-06T10:12:49Z | - |
| dc.date.available | 2026-02-06T11:12:34.19509+01:00 | |
| dc.date.available | 2026-02-06T10:12:49Z | - |
| dc.date.created | 2026-02-06T11:12:34.19509+01:00 | |
| dc.date.issued | 2026-02-06T11:12:34.19509+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/485735 | - |
| dc.description.abstract | unrestricted open-shell optimization on trans-Cl Ru(acac)Cl2(acn)_2 | |
| 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 | AX1_Orca_UKSopt | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | CPCM(chloroform) | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -1625.31944303221553 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C9H13Cl2N2O2Ru | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| 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/100/485735
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