/CRN_E ts105

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File	Description	Size	Format	Retrieve
ts105.in		519 B	Orca input file	Download
output.cml		10.27 kB	Chemical Markup Language	Download

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Manuscript title: Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water

Full metadata record

DC Field	Value	Language
dc.contributor.author	Petrus, Enric	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2024-12-05T22:46:09Z	-
dc.date.available	2025-03-19T14:12:50Z	-
dc.date.created	2024-12-05T23:46:07.692901+01:00	-
dc.date.issued	2024-12-05T23:46:07.692901+01:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/336350	-
dc.description	ts105	-
dc.publisher	Barcelona Supercomputing Center	-
dc.relation	Original title: Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water DOI: 10.26434/chemrxiv-2025-cf5pg	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-430	-
dc.relation.uri	http://dx.doi.org/10.26434/chemrxiv-2025-cf5pg	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	/CRN_E ts105	-
dc.type	dataset	-
dc.date.updated	2024-12-05T22:46:09Z	-
cml.program.name	Orca	en
cml.program.version	5.0.3	en
cml.program.other	RELEASE	en
cml.method	dlpno-ccsd(t)	en
cml.basisset	cc-pvtz	en
cml.multiplicity	1	en
cml.charge	0	en
cml.energy.value	-797224.4936456063	en
cml.energy.units	Eh	en
cml.formula.generic	C2H4O3	en
cml.calculationtype	Single point	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Ozonation Exploration Data Set: Ethene and Tetramethylethene in Water - DOI: 10.19061/iochem-bd-6-430

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/336350

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