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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basisset6-31+g*en
cml.basissetSDDen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-1en
cml.energy.value-216.5554857en
cml.energy.unitsEhen
cml.formula.genericCH3I2Hgen
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC[Hg](I)Ien
cml.formula.smilesC[Hg](I)Ien
dc.contributor.authorBesora, Maria-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-11-08T09:48:45Z-
dc.date.accessioned2019-05-04T13:37:50Z-
dc.date.available2018-11-08T09:48:45Z-
dc.date.available2019-05-04T13:37:50Z-
dc.date.created2018-11-08T10:48:44.026+01:00-
dc.date.issued2018-11-08T10:48:44.026+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/9517-
dc.descriptionaq-ch3-hgi2-
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-ch3-hgi2-
dc.typedataset-
dc.date.updated2018-11-08T09:48:45Z-
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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Manuscript title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results

Journal: Inorg. Chem.



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/9517

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