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 | 2022-10-06T17:52:28Z | - |
dc.date.available | 2022-10-06T17:52:28Z | - |
dc.date.created | 2022-10-06T19:52:22.792+02:00 | - |
dc.date.issued | 2022-10-06T19:52:22.792+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/237100 | - |
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 | TX_trip | - |
dc.type | dataset | - |
dc.date.updated | 2022-10-06T17:52:27Z | - |
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 | -972.68593832 | en |
cml.energy.value | -973.46523500 | en |
cml.energy.units | Eh | en |
cml.energy.units | Eh | en |
cml.formula.generic | C13H8OS | en |
cml.formula.generic | C13H8OS | 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/100/237100