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Referenced by:
Manuscript title: γ-Agostic interactions in (MesCCC)Fe–Mes(L) complexes
Journal: Chem. Commun.
DOI: 10.1039/D2CC03260K
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Peñas-Defrutos, Marconi N. | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-05-12T10:30:02Z | - |
| dc.date.available | 2022-08-16T08:44:30Z | - |
| dc.date.created | 2022-05-12T12:29:59.27+02:00 | - |
| dc.date.issued | 2022-05-12T12:29:59.27+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/215765 | - |
| dc.description | opt-freq | - |
| dc.publisher | Trinity College Dublin | - |
| dc.relation | Original title: γ-Agostic interactions in (MesCCC)Fe–Mes(L) complexes DOI: 10.1039/D2CC03260K Journal: Chem. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-132 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D2CC03260K | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Iron | - |
| dc.subject | Agostic interactions | - |
| dc.title | py-opt-benzene | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-05-12T10:30:02Z | - |
| 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 | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -2407.66635757 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C52H49FeN5 | 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: | FeMes-agostic - DOI: 10.19061/iochem-bd-6-132 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/215765
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