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dc.contributor.authorBesalú-Sala, Pau-
dc.coverage.spatialES Girona-
dc.date.accessioned2022-10-18T10:36:27Z-
dc.date.available2022-10-18T10:36:27Z-
dc.date.created2022-10-18T12:36:26.063+02:00-
dc.date.issued2022-10-18T12:36:26.063+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/3765-
dc.descriptionPMI2-NH2-NO2-
dc.publisherEuskal Herriko Unibertsitatea-
dc.publisherInstitut de Química Computacional i Catàlisi-
dc.publisherWrocław University of Science and Technology-
dc.publisherInstitut des Sciences Moléculaires-
dc.publisherIkerbasque Foundation for Science-
dc.publisherUniversity of Girona-
dc.publisherDonostia International Physics Center-
dc.publisherUniversity Bordeaux, CNRS, Bordeaux-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-44-
dc.rightsCC BY 4.0 (c) UdG, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectComputational chemistry-
dc.subjectNonlinear optics-
dc.subjectQuantum Chemistry-
dc.subjectAb initio calculations-
dc.titlePMI2-NH2-NO2-
dc.typedataset-
dc.date.updated2022-10-18T10:36:27Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRHFen
cml.basissetAUG-CC-PVDZen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-445.4877739en
cml.energy.unitsEhen
cml.formula.genericC2H4N4O2en
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Beta-_and_Gamma-NLO_sets - DOI: 10.19061/iochem-bd-4-44



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/3765

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