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Manuscript title: Tailoring porphyrinic MOF-545 performances for CO2 photocatalytic reduction through linker chlorination
Journal: J. Chem. Soc., Dalton Trans.
DOI: 10.1039/D5DT02590G
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Penas, Francesc | |
| dc.date.accessioned | 2025-07-04T10:03:25Z | - |
| dc.date.available | 2026-02-12T12:27:11Z | - |
| dc.date.created | 2025-07-04T12:03:09.348956+02:00 | |
| dc.date.issued | 2025-07-04T12:03:09.348956+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/464983 | - |
| dc.description.abstract | Time dependent DFT calculations of TCPPCl8 | |
| dc.publisher | College de France | |
| dc.relation | Original title: Tailoring porphyrinic MOF-545 performances for CO2 photocatalytic reduction through linker chlorination DOI: 10.1039/D5DT02590G Journal: J. Chem. Soc., Dalton Trans. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-547 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D5DT02590G | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Porphyrins | |
| dc.subject | Photocatalysis | |
| dc.subject | Chlorination | |
| dc.subject | MOFs | |
| dc.title | TCPPCl8-TDDF | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AS64L-G16RevC.02 | |
| cml.method | RB3LYP | |
| cml.method | TD-FC | |
| cml.basisset | 6-311++G(D,P) GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | -4 | |
| cml.energy.value | -6344.1220344 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C48H18Cl8N4O8 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Porphyrin-Cl8 - DOI: 10.19061/iochem-bd-6-547 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/464983
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