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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé Daura, Albert | |
| dc.date.accessioned | 2025-10-23T10:03:25Z | - |
| dc.date.available | 2025-10-23T12:02:59.410277+02:00 | |
| dc.date.available | 2025-10-23T10:03:25Z | - |
| dc.date.created | 2025-10-23T12:02:59.410277+02:00 | |
| dc.date.issued | 2025-10-23T12:02:59.410277+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/108054 | - |
| dc.description.abstract | re-bpy-3co-SOOred-2e_M2 | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-404 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | re-bpy-3co-SOOred-2e_M2 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AM64L-G16RevA.03 | |
| cml.method | UB3LYP | |
| cml.basisset | LANL2DZ CC-PVDZ GEN | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | -2 | |
| cml.energy.value | -1463.62245565 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C13H8N2O5ReS | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Re-bpy_eCO2RR_impurities - DOI: 10.19061/iochem-bd-1-404 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/108054
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