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Manuscript title: Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.1c04424
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Foscato, Marco | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-03-17T11:23:34Z | - |
| dc.date.available | 2021-05-28T16:15:23Z | - |
| dc.date.created | 2021-03-17T12:23:31.527+01:00 | - |
| dc.date.issued | 2021-03-17T12:23:31.527+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197542 | - |
| dc.description | gas phase geometry optimization + frequencies | - |
| dc.publisher | University of Bergen | - |
| dc.relation | Original title: Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts DOI: 10.1021/jacs.1c04424 Journal: J. Am. Chem. Soc. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.1c04424 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /GeomOpt_wB97XD M80 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-03-17T11:23:33Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RHF | en |
| cml.method | RwB97XD | 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 | -2059.3815718 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H34Cl2N2Ru | 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: | BMC - DOI: 10.19061/iochem-bd-6-79 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197542
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