Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
pt_1_me_T1_opt.inDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorFernández, Víctor-
dc.date.accessioned2018-05-08T17:42:31Z-
dc.date.available2018-05-08T17:42:31Z-
dc.date.created2018-05-08T19:42:29.847+02:00-
dc.date.issued2018-05-08T19:42:29.847+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9268-
dc.description1 R3-
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.title1_R3-
dc.typedataset-
dc.date.updated2018-05-08T17:42:31Z-
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-1011.46459979en
cml.energy.unitsEhen
cml.formula.genericC16H16N5Pten
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Insertion_of_O2_to_a_PtII-Me_bond



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9268

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License