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phenazine-H2+.b1.q1.m2.gjfDownload
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dc.contributor.authorLamsabhi, Al Mokhtar-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2024-07-10T15:31:26Z-
dc.date.available2024-07-10T15:31:26Z-
dc.date.created2024-07-10T17:31:24.077153+02:00-
dc.date.issued2024-07-10T17:31:24.077153+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/322501-
dc.descriptionCharge 1 positions 1,14 Doublet-
dc.publisherUniversidad Autónoma de Madrid-
dc.publisherUniversity of Oran, 1 Ahmed BenBella-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2024-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Phenazine/Phenazine-H2/Charge_1 q1_p114_M2-
dc.typedataset-
dc.date.updated2024-07-10T15:31:26Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherEM64L-G16RevB.01en
cml.methodUB3LYPen
cml.basisset6-31G(D,P) 6-311++G(3DF,3PD)en
cml.multiplicity2en
cml.spintypeUnrestricteden
cml.charge1en
cml.energy.value-570.095469en
cml.energy.unitsEhen
cml.formula.genericC12H6N2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs3en
cml.hasmolecularorbitalsfalseen
Appears in Collections:PAH-dehydrogenated



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