/Gaussian09_calculations/opt SIII_raman

Roser, Morales

Full metadata record

DC Field	Value	Language
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	UBP86	en
cml.basisset	6-31g(d,p)	en
cml.basisset	SDD	en
cml.multiplicity	7	en
cml.spintype	Unrestricted	en
cml.shelltype	open	en
cml.charge	0	en
cml.energy.value	-4002.85950655	en
cml.energy.units	Eh	en
cml.formula.generic	C80U2	en
cml.calculationtype	Geometry optimization Structure	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
cml.formula.smiles	C12C3C4C5C6C1C1C7C8C2C2C9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%15C%15C%20C%14C%11C(C%108)C8%10C7%11C7%14C1%21C1C6C6C5C5C%22C%23C%24C%25C%26C%18C%18C%24C%22C%22%24C%27%28C5C4C45C(C23)C23C9C%12C9%12C(C%13%16)C%13%16C%17C%18C%22%17C%13%18C%13%22C29[U]3%124%16%24%27%17%18%13(C5%28%22)[U]%218%11723459%12C17C(C6%23)C%25C21C(C%26%19)C%153C4(C%20%105)C%149C71%12	en
dc.contributor.author	Roser, Morales	-
dc.contributor.other	Universitat Rovira i Virgili	en
dc.coverage.spatial	Catalonia Spain ES	-
dc.date.accessioned	2017-09-12T14:46:18Z	-
dc.date.accessioned	2019-05-04T15:59:52Z	-
dc.date.available	2018-04-23T14:57:12Z	-
dc.date.available	2019-05-04T15:59:52Z	-
dc.date.created	2017-09-12T16:46:16.618+02:00	-
dc.date.issued	2017-09-12T16:46:16.618+02:00	-
dc.identifier.uri	https://www.iochem-bd.org//handle/10/13633	-
dc.description	SIII raman spectrum	-
dc.publisher	Universitat Rovira i Virgili	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-2-20	-
dc.rights	CC BY 4.0 (c) Universitat Rovira i Virgili, 2017	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Geometry optimization	-
dc.subject	Uranium	-
dc.subject	Electrochemistry	-
dc.subject	Fullerenes	-
dc.subject	Raman spectroscopy	-
dc.title	/Gaussian09_calculations/opt SIII_raman	-
dc.type	dataset	-
dc.date.updated	2017-09-12T14:46:18Z	-
Appears in Collections:	U2@C80