t7h_mmm_spe

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File	Description	Size	Format	Retrieve
t7h_mmm_spe.com		5.56 kB	Gaussian Input format	Download
output.cml		171.38 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Overcrowded Triply Fused Carbo[7]helicene

Journal: J. Am. Chem. Soc.

Full metadata record

DC Field	Value	Language
dc.contributor.author	Artigas Ruf, Albert	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2023-01-30T12:27:41Z	-
dc.date.available	2023-09-20T17:00:33Z	-
dc.date.created	2023-01-30T13:27:39.402+01:00	-
dc.date.issued	2023-01-30T13:27:39.402+01:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/271268	-
dc.description	t7h_mmm_spe	-
dc.publisher	Aix Marseille University	-
dc.relation	Original title: Overcrowded Triply Fused Carbo[7]helicene DOI: 10.1021/jacs.3c05415 Journal: J. Am. Chem. Soc.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-208	-
dc.relation.uri	http://dx.doi.org/10.1021/jacs.3c05415	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2023	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	t7h_mmm_spe	-
dc.type	dataset	-
dc.date.updated	2023-01-30T12:27:41Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	ES64L-G16RevA.03	en
cml.method	RwB97XD	en
cml.basisset	DEF2TZVP	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-2536.7778029	en
cml.energy.units	Eh	en
cml.formula.generic	C66H36	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	t7h_def - DOI: 10.19061/iochem-bd-6-208

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/271268

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