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Manuscript title: Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Funes-Ardoiz, Ignacio | - |
| dc.date.accessioned | 2017-01-26T16:46:31Z | - |
| dc.date.available | 2017-01-26T16:46:31Z | - |
| dc.date.created | 2017-01-26T17:46:30.539+01:00 | - |
| dc.date.issued | 2017-01-26T17:46:30.539+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/1808 | - |
| dc.description | 1c-OHadduct | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario DOI: 10.1021/acscatal.6b03253 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-26 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.6b03253 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | first row transition metal complexes | - |
| dc.subject | water splitting | - |
| dc.subject | DFT | - |
| dc.subject | Water oxidation | - |
| dc.subject | mechanism | - |
| dc.title | 1c-OHadduct | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-01-26T16:46:31Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31+G* | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -2 | en |
| cml.energy.value | -1331.38646854 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H12CuN4O6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario - DOI: 10.19061/iochem-bd-1-26 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/1808
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