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Manuscript title: Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Skjelstad, Bastian Bjerkem | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-07-25T12:16:14Z | - |
| dc.date.available | 2022-09-25T09:23:51Z | - |
| dc.date.created | 2022-07-25T14:16:11.396+02:00 | - |
| dc.date.issued | 2022-07-25T14:16:11.396+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216709 | - |
| dc.description | Fe-OH ... C6H11 OR TS | - |
| dc.publisher | University of Oslo | - |
| dc.publisher | Hokkaido University | - |
| dc.relation | Original title: Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh) DOI: 10.1021/acscatal.2c03748 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-153 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.2c03748 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /fe_c6h12/doublet feoh-c6h11-or-2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-25T12:16:13Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | UTPSSh | en |
| cml.basisset | DEF2SVP DEF2TZVP | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -7684.4814764 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H39Co3FeN3O13 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 4 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | cubanes - DOI: 10.19061/iochem-bd-6-153 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216709
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