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dc.contributor.authorFernández, Víctor-
dc.date.accessioned2018-05-08T17:42:14Z-
dc.date.available2018-05-08T17:42:14Z-
dc.date.created2018-05-08T19:42:13.365+02:00-
dc.date.issued2018-05-08T19:42:13.365+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9258-
dc.description2 MECP-
dc.publisherImperial College London-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-77-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPhotocatalysis-
dc.subjectDensity functional calculations-
dc.subjectOxygen-
dc.subjectPhotooxidation-
dc.subjectReaction mechanisms-
dc.title2_MECP-
dc.typedataset-
dc.date.updated2018-05-08T17:42:14Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUM06en
cml.basissetlanl2dzen
cml.basisset6-31+g(d)en
cml.multiplicity3en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge1en
cml.energy.value-1106.39879482en
cml.energy.unitsEhen
cml.formula.genericC16H15N4O2Pten
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Insertion_of_O2_to_a_PtII-Me_bond - DOI: 10.19061/iochem-bd-1-77



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