/M062X_BS1_optimized_structures m062_pha_prod1f

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File	Description	Size	Format
m062_pha_prod1f.com		3.52 kB	Gaussian Input format	Download
output.cml		445.66 kB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	G. Algarra, Andrés	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2020-03-22T17:50:34Z	-
dc.date.available	2020-03-22T17:50:34Z	-
dc.date.created	2020-03-22T18:50:31.779+01:00	-
dc.date.issued	2020-03-22T18:50:31.779+01:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/194277	-
dc.description	Prod with PhA	-
dc.publisher	Universitat de Barcelona	-
dc.publisher	Universidad de Cádiz	-
dc.publisher	Universitat Jaume I	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-34	-
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2020	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Reaction mechanisms	-
dc.subject	DFT benchmarking	-
dc.subject	3+2 cycloaddition	-
dc.subject	Cluster compounds	-
dc.subject	Alkynes	-
dc.title	/M062X_BS1_optimized_structures m062_pha_prod1f	-
dc.type	dataset	-
dc.date.updated	2020-03-22T17:50:34Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	ES64L-G09RevD.01	en
cml.method	RM062X	en
cml.basisset	6-31G(D,P) SDDALL GEN	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	1	en
cml.energy.value	-2741.22989676	en
cml.energy.units	Eh	en
cml.formula.generic	C20H42Cl3Mo3N6S4	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Mo3S4_benchmark_2020 - DOI: 10.19061/iochem-bd-6-34

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/194277

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