ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
6cum_me_et.comDownload
output.cmlDownload
Referenced by:

Manuscript title: Quantification of the Helicality of Helical Molecular Orbitals

Full metadata record
DC FieldValueLanguage
dc.contributor.authorBro-Jørgensen, William-
dc.date.accessioned2021-08-06T19:21:22Z-
dc.date.available2021-08-25T09:32:54Z-
dc.date.created2021-08-06T19:21:21.151Z-
dc.date.issued2021-08-06T19:21:21.151Z-
dc.identifier.urihttps://os152.hpc.ku.dk/browse/handle/100/50-
dc.descriptionGeometry optimization of the metallacumulene with wb97X-D and cc-pVTZ on C, H and P; SDD on Ru-
dc.publisherDepartment of Chemistry at UCPH-
dc.relationOriginal title: Quantification of the Helicality of Helical Molecular Orbitals*
dc.rightsCC BY 4.0 (c) Department of Chemistry at UCPH, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlemetallacumulene_wb97xd-
dc.typedataset-
dc.date.updated2021-08-06T19:21:22Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRwB97XDen
cml.basissetCC-PVTZ SDD GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge2en
cml.energy.value-2199.30438693en
cml.energy.unitsEhen
cml.formula.genericC19H26P4Ruen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:quantifying_helicality



Please use this identifier to cite or link to this item: https://iochembd.chem.ku.dk/browse/handle/100/50

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