CHLORMEZANONE_S_4

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File	Description	Size	Format	Retrieve
CHLORMEZANONE_S_4.inp		191 B	Orca input file	Download
output.cml		243.57 kB	Chemical Markup Language	Download

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Manuscript title: MobCal-MPI 2.0: An Accurate and Parallelized Package for Calculating Field-Dependent Collision Cross Sections and Ion Mobilities

Full metadata record

DC Field	Value	Language
dc.contributor.author	Ieritano, Christian	-
dc.contributor.author	Haack, Alexander	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2023-03-31T19:05:17Z	-
dc.date.available	2023-06-22T12:25:47Z	-
dc.date.created	2023-03-31T21:05:15.543+02:00	-
dc.date.issued	2023-03-31T21:05:15.543+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/285690	-
dc.description	?OptFreq?	-
dc.publisher	University of Waterloo	-
dc.relation	Original title: MobCal-MPI 2.0: An Accurate and Parallelized Package for Calculating Field-Dependent Collision Cross Sections and Ion Mobilities DOI: 10.1039/D3AN00545C	*
dc.relation.uri	http://dx.doi.org/10.1039/D3AN00545C	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2023	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	CHLORMEZANONE_S_4	-
dc.type	dataset	-
dc.date.updated	2023-03-31T19:05:17Z	-
cml.program.name	Orca	en
cml.program.version	5.0.2	en
cml.program.other	RELEASE	en
cml.basisset	def2-TZVPP	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.charge	1	en
cml.energy.value	-1565.64689892	en
cml.energy.units	Eh	en
cml.formula.generic	C11H13ClNO3S	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	MobCal-MPI

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/285690

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