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Manuscript title: Divergent housane synthesis via intramolecular [2 + 2] cycloaddition of 1,4-dienes
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hölter, Niklas | |
| dc.date.accessioned | 2025-12-01T10:20:58Z | - |
| dc.date.available | 2025-12-01T11:20:27.418403+01:00 | |
| dc.date.available | 2025-12-01T10:20:58Z | - |
| dc.date.created | 2025-12-01T11:20:27.418403+01:00 | |
| dc.date.issued | 2025-12-01T11:20:27.418403+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/480246 | - |
| dc.description.abstract | TS-Vav_T1_irc | |
| dc.publisher | Organisch-Chemisches Institut, University of Münster | |
| dc.relation | Original title: Divergent housane synthesis via intramolecular [2 + 2] cycloaddition of 1,4-dienes DOI: 10.1038/s44160-026-00997-7 | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s44160-026-00997-7 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | TS-Vav_T1_irc | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVP | |
| cml.basisset | DEF2/J | |
| cml.basisset | CPCM(Acetonitrile) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -764.59439014257725 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C15H14N2O | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Computational Data for EnT-photocatalzyed synthesis of housanes by intramolecular [2+2] cycloaddition - DOI: 10.19061/iochem-bd-6-583 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/480246
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