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  3. Computational Data for EnT-photocatalzyed synthesis of housanes by intramolecular [2+2] cycloaddition

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Manuscript title: Divergent housane synthesis via intramolecular [2 + 2] cycloaddition of 1,4-dienes

DOI: 10.1038/s44160-026-00997-7

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dc.contributor.authorHölter, Niklas
dc.date.accessioned2025-09-29T11:33:48Z-
dc.date.available2025-09-29T13:32:15.285026+02:00
dc.date.available2025-09-29T11:33:48Z-
dc.date.created2025-09-29T13:32:15.285026+02:00
dc.date.issued2025-09-29T13:32:15.285026+02:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/478907-
dc.description.abstractOptimization and high precision frequency calculation for initializing the MD simulation of III using milo
dc.publisherInstitute of Organic Chemistry, University of Münster
dc.relationOriginal title: Divergent housane synthesis via intramolecular [2 + 2] cycloaddition of 1,4-dienes DOI: 10.1038/s44160-026-00997-7*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-583-
dc.relation.urihttp://dx.doi.org/10.1038/s44160-026-00997-7*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectHousane
dc.subjectEnT
dc.subjectEnergy Transfer
dc.subjectEnergy Transfer Catalysis
dc.titleIII_MD_initialization
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevC.01
cml.methodRM062X
cml.basisset6-311++G(D,P)
cml.multiplicity1
cml.spintypeRestricted
cml.shelltypeClosed
cml.charge0
cml.energy.value-764.607134455
cml.energy.unitsEh
cml.formula.genericC15H14N2O
cml.calculationtypeGeometry optimization Minimum
cml.hassolventfalse
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:Computational Data for EnT-photocatalzyed synthesis of housanes by intramolecular [2+2] cycloaddition - DOI: 10.19061/iochem-bd-6-583

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