PC3

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File	Description	Size	Format	Retrieve
output.cml		500.36 kB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Guo, Wentao	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2023-03-02T03:43:34Z	-
dc.date.available	2023-07-06T00:09:50Z	-
dc.date.created	2023-03-02T04:43:31.765+01:00	-
dc.date.issued	2023-03-02T04:43:31.765+01:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/278934	-
dc.description		-
dc.publisher	Barcelona Supercomputing Center	-
dc.publisher	Department of Chemistry, UC Davis	-
dc.relation	DOI: 10.1002/chem.202301551	*
dc.relation.uri	http://dx.doi.org/10.1002/chem.202301551	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2023	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	isoquinolone	-
dc.subject	Copper	-
dc.subject	Ru	-
dc.subject	C-C activation	-
dc.subject	alkylation	-
dc.subject	transition metal	-
dc.subject	C-H activation	-
dc.title	PC3	-
dc.type	dataset	-
dc.date.updated	2023-03-02T03:43:34Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	ES64L-G16RevC.01	en
cml.method	RPBE1PBE	en
cml.basisset	DEF2SVPP	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.charge	0	en
cml.energy.value	-1145.17943036	en
cml.energy.units	Eh	en
cml.formula.generic	C23H18N2O2	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Ru_cyclopropanol

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/278934

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