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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | |
| dc.date.accessioned | 2025-09-26T17:11:18Z | - |
| dc.date.available | 2026-05-20T18:52:35Z | - |
| dc.date.created | 2025-09-26T19:10:21.821947+02:00 | |
| dc.date.issued | 2025-09-26T19:10:21.821947+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478836 | - |
| dc.description.abstract | 2e- | |
| dc.publisher | BioISI | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-581 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Photosensitizers | |
| dc.subject | Iron | |
| dc.subject | Tripodal ligands | |
| dc.title | /L=CO2/2e- 1-CO+H2O | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.4 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | DKH-def2-SV(P) | |
| cml.basisset | def2-tzvp/c | |
| cml.basisset | CPCM(acetonitrile) | |
| cml.basisset | DKH-def2-TZVP | |
| cml.multiplicity | 3 | |
| cml.spintype | Unrestricted | |
| cml.charge | 2 | |
| cml.energy.value | -4062.22115560 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C40H62FeNO2P3 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Fe(NPiso) - DOI: 10.19061/iochem-bd-6-581 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478836
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