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Manuscript title: Bond orders in metalloporphyrins

Journal: Theor. Chem. Acc.

DOI: 10.1007/S00214-020-02667-Z

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DC FieldValueLanguage
dc.contributor.authorSwart, Marcel-
dc.coverage.spatialES Girona-
dc.date.accessioned2020-08-26T10:56:44Z-
dc.date.available2020-09-19T15:10:59Z-
dc.date.created2020-08-26T12:56:42.872+02:00-
dc.date.issued2020-08-26T12:56:42.872+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/1497-
dc.description/users/marcel/calcs/ssb-d/alicia/Bodsep_Carbo/Bodsep_benzene-
dc.publisherUdG-
dc.relationOriginal title: Bond orders in metalloporphyrins DOI: 10.1007/S00214-020-02667-Z Journal: Theor. Chem. Acc.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-22-
dc.relation.urihttp://dx.doi.org/10.1007/S00214-020-02667-Z*
dc.rightsCC BY 4.0 (c) UdG, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Bodsep_benzene bodsep_d3h_benz_0_1_lt11_inp-
dc.typedataset-
dc.date.updated2020-08-26T10:56:44Z-
cml.program.nameADFen
cml.program.version2019en
cml.methodS12g-x PBEcen
cml.basissetTZ2Pen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.formula.genericC6H6en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:TCA_Carbo-Dorca - DOI: 10.19061/iochem-bd-4-22



Please use this identifier to cite or link to this item: https://iochem.udg.edu:8443/browse/handle/100/1497

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