Full metadata record
DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUBP86en
cml.basisset6-31g(d,p)en
cml.basissetSDDen
cml.multiplicity7en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-4002.85874846en
cml.energy.unitsEhen
cml.formula.genericC80U2en
cml.calculationtypeGeometry optimization Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC12C3C4C5C6C3C3C7C1C1C8C9C%10C%11C%12C9C9C1C71C7%13C%14%15C3%16C3C6C6C%17C%18C%19C%20C%21C%22C%23C%24C%25C%26C%27C%24C%24C%28C%23C%20C%20C(C%196)C36C%143C%14%19C%20%28[U]1%1667%14%153%20%23%28(C91C(C%12%27)C%24%20C%19%23C1%13%28)[U]13679%12%13%14%15%16%19C%20%23C%24C2C8C%20C%10C12C(C%11%26)C31C%25C%22C63C%21C%18C76C(C5%17)C9(C4%24)C%124C%23%13C2%14C1%15C3%16C64%19en
dc.contributor.authorRoser, Morales-
dc.contributor.otherUniversitat Rovira i Virgilien
dc.coverage.spatialCatalonia Spain ES-
dc.date.accessioned2017-09-12T14:46:12Z-
dc.date.accessioned2019-05-04T15:59:45Z-
dc.date.available2018-04-23T14:57:12Z-
dc.date.available2019-05-04T15:59:45Z-
dc.date.created2017-09-12T16:46:10.498+02:00-
dc.date.issued2017-09-12T16:46:10.498+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/13631-
dc.descriptionSI raman spectrum-
dc.publisherUniversitat Rovira i Virgili-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-20-
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectGeometry optimization-
dc.subjectUranium-
dc.subjectElectrochemistry-
dc.subjectFullerenes-
dc.subjectRaman spectroscopy-
dc.title/Gaussian09_calculations/opt SI_raman-
dc.typedataset-
dc.date.updated2017-09-12T14:46:12Z-
Appears in Collections:U2@C80

Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
U2_C80_SI_raman.in4.94 kBDownload
output.cml1.57 MBDownload


Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/13631

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