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Manuscript title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

DOI: 10.1021/acsphyschemau.1c00051

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DC FieldValueLanguage
dc.contributor.authorGaray Ruiz, Diego-
dc.date.accessioned2021-12-01T14:59:09Z-
dc.date.available2021-12-14T20:17:01Z-
dc.date.created2021-12-01T15:59:07.578+01:00-
dc.date.issued2021-12-01T15:59:07.578+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/35042-
dc.descriptionTS17, AutoMeKin-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.publisherUniversidad de Santiago de Compostela-
dc.relationOriginal title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited DOI: 10.1021/acsphyschemau.1c00051*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-223-
dc.relation.urihttp://dx.doi.org/10.1021/acsphyschemau.1c00051*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectastrochemistry-
dc.subjectautomated mechanism discovery-
dc.subjectindole-
dc.subjectpyrolysis-
dc.titleTS17-
dc.typedataset-
dc.date.updated2021-12-01T14:59:09Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodUM062Xen
cml.methodUCCSDen
cml.basissetGEN AUG-CC-PVTZen
cml.multiplicity2en
cml.spintypeUnrestricted Unrestricteden
cml.charge0en
cml.energy.value-362.3870773en
cml.energy.unitsEhen
cml.formula.genericC8H6Nen
cml.calculationtypeGeometry optimization TSen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs3en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Unimolecular indole decomposition - DOI: 10.19061/iochem-bd-1-223



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/35042

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