Code snippets
Referenced by:
Manuscript title: Energy Transfer-Enabled Unsymmetrical Diamination Using Bifunctional Nitrogen-Radical Precursors
Journal: Nature Catalysis
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Katzenburg, Felix | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-10-06T17:52:36Z | - |
| dc.date.available | 2022-10-06T17:52:36Z | - |
| dc.date.created | 2022-10-06T19:52:33.454+02:00 | - |
| dc.date.issued | 2022-10-06T19:52:33.454+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/237102 | - |
| dc.description | Geometry optimization and single point energy calculation at the CAM-B3LYP/def2-TZVPP level of theory. | - |
| dc.publisher | Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster | - |
| dc.relation | Original title: Energy Transfer-Enabled Unsymmetrical Diamination Using Bifunctional Nitrogen-Radical Precursors Journal: Nature Catalysis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-177 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Diamination | - |
| dc.subject | Energy transfer | - |
| dc.title | S12_trip | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-10-06T17:52:36Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | UKS | en |
| cml.method | UKS | en |
| cml.basisset | def2-SVP | en |
| cml.basisset | def2-TZVPP | en |
| cml.multiplicity | 3 | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.charge | 0 | en |
| cml.energy.value | -1176.45636329 | en |
| cml.energy.value | -1177.81977500 | en |
| cml.energy.units | Eh | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C14H14N2O7 | en |
| cml.formula.generic | C14H14N2O7 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | triplet_energies_nitrogen_radical_precursors - DOI: 10.19061/iochem-bd-6-177 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/237102
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