enfumafungine_S-1e

Mulks, Florian

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File	Description	Size	Format	Retrieve
nat_prod_2_-1e_stat_def2tzvpp.inp		3.81 kB	Orca input file	Download
output.cml		246.3 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Hard and Soft Electrons and Holes

Journal: Chem

DOI: 10.1016/j.chempr.2024.06.013

Full metadata record

DC Field	Value	Language
dc.contributor.author	Mulks, Florian	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2024-01-04T13:47:10Z	-
dc.date.available	2024-07-08T18:49:07Z	-
dc.date.created	2024-01-04T14:47:07.487+01:00	-
dc.date.issued	2024-01-04T14:47:07.487+01:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/315246	-
dc.description	S hemiketal def2-TZVPP	-
dc.publisher	Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, Germany	-
dc.relation	Original title: Hard and Soft Electrons and Holes DOI: 10.1016/j.chempr.2024.06.013 Journal: Chem	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-328	-
dc.relation.uri	http://dx.doi.org/10.1016/j.chempr.2024.06.013	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	HSAB	-
dc.subject	Lewis acids	-
dc.subject	Basicity	-
dc.subject	Lewis bases	-
dc.subject	Concept	-
dc.subject	Acidity	-
dc.subject	Reactivity	-
dc.title	enfumafungine_S-1e	-
dc.type	dataset	-
dc.date.updated	2024-01-04T13:47:09Z	-
cml.program.name	Orca	en
cml.program.version	5.0.3	en
cml.program.other	RELEASE	en
cml.basisset	def2-TZVPP	en
cml.basisset	def2-TZVPP/C	en
cml.multiplicity	2	en
cml.spintype	Unrestricted	en
cml.charge	1	en
cml.energy.value	-2304.92386051	en
cml.energy.units	Eh	en
cml.formula.generic	C38H60O11	en
cml.calculationtype	Single point	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Computational Data for Hard and Soft Electrons and Holes - DOI: 10.19061/iochem-bd-6-328

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