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Manuscript title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results

Journal: Inorg. Chem.

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DC FieldValueLanguage
dc.contributor.authorBesora, Maria-
dc.date.accessioned2018-11-08T10:11:05Z-
dc.date.available2018-11-08T10:11:05Z-
dc.date.created2018-11-08T11:11:04.544+01:00-
dc.date.issued2018-11-08T11:11:04.544+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/14610-
dc.descriptionaq-hefecl3-bai-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results Journal: Inorg. Chem.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-105-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/water/complexes aq-hefecl3-bai-
dc.typedataset-
dc.date.updated2018-11-08T10:11:05Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUB3LYPen
cml.basisset6-31+g*en
cml.basissetsdden
cml.multiplicity5en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge-1en
cml.energy.value-1507.7969503en
cml.energy.unitsEhen
cml.formula.genericCl3HeFeen
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results



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