Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
SP_FeIII-Me-06-S12g.inpDownload
output.cmlDownload
Referenced by:

Manuscript title: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

DOI: 10.1039/C7OB01814B

Full metadata record
DC FieldValueLanguage
dc.contributor.authorAngelone, Davide-
dc.coverage.spatialES Girona Girona-
dc.date.accessioned2017-07-22T09:31:33Z-
dc.date.available2020-01-11T15:08:46Z-
dc.date.created2017-07-22T11:31:31.739+02:00-
dc.date.issued2017-07-22T11:31:31.739+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/215-
dc.descriptionElectronic energy-S12g- of the sextet step4-
dc.publisherUniversity of Belgrade-
dc.publisherUniversity of Girona-
dc.relationOriginal title: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2 DOI: 10.1039/C7OB01814B*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-14-
dc.rightsCC BY 4.0 (c) UdG, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDFT-
dc.subjectoxidation-
dc.subjectBiomimetic-
dc.subjectCathecholase-
dc.subjectCaechol-
dc.title/L-N2Me2/STEP_4 SP_step4_M06_S12g-
dc.typedataset-
dc.date.updated2017-07-22T09:31:33Z-
cml.program.nameADFen
cml.program.version2016en
cml.methodDFTen
cml.basissetTZ2Pen
cml.multiplicity6en
cml.spintypeUNrestricteden
cml.charge1en
cml.formula.genericC 22 H 24 Fe 1 N 4 O 4en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Extra-Intra_diol - DOI: 10.19061/iochem-bd-4-14



Please use this identifier to cite or link to this item: https://iochem.udg.edu:8443/browse/handle/100/215

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