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Manuscript title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes

DOI: 10.1002/cphc.202300737

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DC FieldValueLanguage
dc.contributor.authorMayer, Péter-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-10-02T08:21:13Z-
dc.date.available2023-10-02T08:21:13Z-
dc.date.created2023-10-02T10:21:10.325+02:00-
dc.date.issued2023-10-02T10:21:10.325+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/311909-
dc.descriptionGeometry optimization at CAMB3LYP/6-311+G(d,p) level-
dc.publisherResearch Centre for Natural Sciences, Hungary-
dc.publisherNational Supercomputer Centre, Sweden-
dc.publisherÅngström Laboratory, Uppsala University, Sweden-
dc.relationOriginal title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes DOI: 10.1002/cphc.202300737*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-290-
dc.relation.urihttp://dx.doi.org/10.1002/cphc.202300737*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPhysical Organic Chemistry-
dc.subjectOrganic Chemistry-
dc.subjectAromaticity-
dc.title/functional_selection geo_opt_camb3lyp_3a-
dc.typedataset-
dc.date.updated2023-10-02T08:21:13Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodRCAM-B3LYPen
cml.basisset6-311+G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1154.81035410en
cml.energy.unitsEhen
cml.formula.genericC30H20en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:monobenzopentalenes - DOI: 10.19061/iochem-bd-6-290



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/311909

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