ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Methane Catalytic Amidation via a Plausible Copper-Nitrene Intermediate
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.5c22747
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Besora, Maria | |
| dc.date.accessioned | 2025-05-13T07:37:33Z | - |
| dc.date.available | 2026-02-06T15:38:34Z | - |
| dc.date.created | 2025-05-13T09:37:25.698377+02:00 | |
| dc.date.issued | 2025-05-13T09:37:25.698377+02:00 | |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/2285 | - |
| dc.description.abstract | eMECP4-5_triplet | |
| dc.publisher | Universitat Rovira i Virgili | |
| dc.relation | Original title: Methane Catalytic Amidation via a Plausible Copper-Nitrene Intermediate DOI: 10.1021/jacs.5c22747 Journal: J. Am. Chem. Soc. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.5c22747 | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | eMECP4-5_triplet | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | UB3LYP | |
| cml.basisset | LANL2DZ 6-31G(D) GENECP | |
| cml.multiplicity | 3 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -2355.32274189 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C17H15BCl3CuF9N7O2 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Methane Catalytic Amidation via a Plausible Copper-Nitrene Intermediate | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/2285
Item files in Browse 
HTML5 resume (see conditions inside)