Referenced by:
Manuscript title: Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics
Journal: Chem. Sci.
DOI: 10.1039/d4sc01507j
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Wojdyła, Zuzanna | - |
dc.date.accessioned | 2024-04-29T15:17:03Z | - |
dc.date.available | 2024-04-29T15:17:03Z | - |
dc.date.created | 2024-04-29T17:17:01.932+02:00 | - |
dc.date.issued | 2024-04-29T17:17:01.932+02:00 | - |
dc.identifier.uri | https://iochem.udg.edu/browse/handle/100/6025 | - |
dc.description | FeIIIOH_2F-CHD_CN_PARALLEL_TS_antiferro | - |
dc.publisher | UdG | - |
dc.relation | Original title: Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics DOI: 10.1039/d4sc01507j Journal: Chem. Sci. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-73 | - |
dc.relation.uri | http://dx.doi.org/10.1039/d4sc01507j | * |
dc.rights | CC BY 4.0 (c) UdG, 2024 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Transition metals | - |
dc.subject | Hydroxylation | - |
dc.subject | Ab initio calculations | - |
dc.title | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_CN_PARALLEL_TS_antiferro | - |
dc.type | dataset | - |
dc.date.updated | 2024-04-29T15:17:03Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevC.01 | en |
cml.method | UB3LYP | en |
cml.basisset | DEF2SVP | en |
cml.multiplicity | 5 | en |
cml.spintype | Unrestricted | en |
cml.charge | 1 | en |
cml.energy.value | -2634.28781454 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C21H38F2FeN5O | en |
cml.calculationtype | Geometry optimization TS | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | OH_rebound - DOI: 10.19061/iochem-bd-4-73 |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/6025