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Manuscript title: Structure–Activity Relationships in H2 Splitting by Frustrated Lewis Pairs: Data-Driven Design Rules
Journal: Digit. Discov.
DOI: 10.1039/D6DD00217J
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Penas, Francesc | |
| dc.contributor.author | Zoubritzky, Lionel | |
| dc.date.accessioned | 2025-09-08T17:34:10Z | - |
| dc.date.available | 2026-07-25T10:13:32Z | - |
| dc.date.created | 2025-09-08T19:30:21.281455+02:00 | |
| dc.date.issued | 2025-09-08T19:30:21.281455+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/477647 | - |
| dc.description.abstract | f_pyrazole_prot (1) | |
| dc.publisher | Laboratoire de Chimie des Processus Biologiques, UMR CNRS 8229, Collège de France, Sorbonne Université, PSL Research University, 11 Place Marcelin Berthelot, 75231 Paris Cedex 05, France | |
| dc.relation | Original title: Structure–Activity Relationships in H2 Splitting by Frustrated Lewis Pairs: Data-Driven Design Rules DOI: 10.1039/D6DD00217J Journal: Digit. Discov. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-573 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D6DD00217J | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Structure-Activity Relationships | |
| dc.subject | Multivariate Regression | |
| dc.subject | H2 activation | |
| dc.subject | Frustrated Lewis Pairs | |
| dc.title | 1__f_pyrazole_prot | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RwB97XD | |
| cml.basisset | GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -489.998615439 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C4H6BF2N2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | FLP Library: Optimized Molecular Geometries - DOI: 10.19061/iochem-bd-6-573 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/477647
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