Code snippets
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 | 2024-04-29T15:14:04Z | - |
| dc.date.available | 2024-04-29T15:14:04Z | - |
| dc.date.created | 2024-04-29T17:14:02.947+02:00 | - |
| dc.date.issued | 2024-04-29T17:14:02.947+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu/browse/handle/100/5965 | - |
| dc.description | FeIIIOH_2F-CHD_NC_CROSSED_TS_ferro | - |
| 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/crossed/TS/ferro FeIIIOH_2F-CHD_NC_CROSSED_TS_ferro | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-29T15:14:04Z | - |
| 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 | -2634.28775202 | 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/100/5965
Item files in Browse 
HTML5 resume (see conditions inside)