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Manuscript title: Enabling Automation of de Novo Catalyst Design: An Experimentally Validated, Multifactor Design Metric for Olefin Metathesis
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ekeli, Jonas B. | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-06-18T07:41:12Z | - |
| dc.date.available | 2024-06-18T07:41:12Z | - |
| dc.date.created | 2024-06-18T09:41:10.576837+02:00 | - |
| dc.date.issued | 2024-06-18T09:41:10.576837+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322059 | - |
| dc.description | gas | - |
| dc.publisher | University of Bergen | - |
| dc.relation | Original title: Enabling Automation of de Novo Catalyst Design: An Experimentally Validated, Multifactor Design Metric for Olefin Metathesis DOI: 10.1021/acscatal.4c06212 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-374 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.4c06212 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Olefin metathesis | - |
| dc.subject | Ruthenium | - |
| dc.title | /GeomOpt_PBEPBE M8 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-18T07:41:12Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RHF | en |
| cml.method | RPBEPBE | en |
| cml.basisset | GENECP GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2167.8921029 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C21H21Cl2PRu | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | catalyst_evaluator - DOI: 10.19061/iochem-bd-6-374 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322059
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