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Manuscript title: Secondary Coordination Sphere Influences the Formation of Fe(III)‑O or Fe(III)-OH in Nitrite Reduction: A Synthetic and Computational Study
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Peñas-Defrutos, Marconi N. | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-07-27T16:12:39Z | - |
| dc.date.available | 2022-05-11T15:15:27Z | - |
| dc.date.created | 2021-07-27T18:12:36.252+02:00 | - |
| dc.date.issued | 2021-07-27T18:12:36.252+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/198145 | - |
| dc.description | submission | - |
| dc.publisher | Trinity College Dublin | - |
| dc.relation | Original title: Secondary Coordination Sphere Influences the Formation of Fe(III)‑O or Fe(III)-OH in Nitrite Reduction: A Synthetic and Computational Study DOI: 10.1021/acs.inorgchem.2c00462 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-97 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.2c00462 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Cy_oxo_2H Fe-oxo-2H | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-07-27T16:12:39Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UwB97XD | en |
| cml.basisset | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | en |
| cml.multiplicity | 6 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -1983.91692425 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C36H51FeN7O | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Nitrite_reduction - DOI: 10.19061/iochem-bd-6-97 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/198145
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