ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
fecl3-b3lyp_high.inDownload
output.cmlDownload
Referenced by:

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

Journal: Inorg. Chem.

Full metadata record
DC FieldValueLanguage
dc.contributor.authorBesora, Maria-
dc.date.accessioned2018-11-09T13:09:18Z-
dc.date.available2018-11-09T13:09:18Z-
dc.date.created2018-11-09T14:09:16.967+01:00-
dc.date.issued2018-11-09T14:09:16.967+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/17635-
dc.descriptionfecl3-b3lyp_high-
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.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/vacuum/metal_frag fecl3-b3lyp_high-
dc.typedataset-
dc.date.updated2018-11-09T13:09:18Z-
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-1504.80679376en
cml.energy.unitsEhen
cml.formula.genericCl3Feen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results - DOI: 10.19061/iochem-bd-1-105



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/17635

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