/functional_selection/energy_calc s0_energy_m062x_3f

Mayer, Péter

Geometry

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File	Description	Size	Format
adiabatic_s0_energy_m062x_3f.com		13.55 kB	Gaussian Input format	Download
output.cml		168.52 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes

DOI: 10.1002/cphc.202300737

Full metadata record

DC Field	Value	Language
dc.contributor.author	Mayer, Péter	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2023-10-02T08:23:06Z	-
dc.date.available	2023-10-02T08:23:06Z	-
dc.date.created	2023-10-02T10:23:04.521+02:00	-
dc.date.issued	2023-10-02T10:23:04.521+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/311942	-
dc.description	Energy calculation at M06-2X/def2-TZVPD//M06-2X/6-311+G(d,p) level	-
dc.publisher	Research Centre for Natural Sciences, Hungary	-
dc.publisher	National Supercomputer Centre, Sweden	-
dc.publisher	Ångström Laboratory, Uppsala University, Sweden	-
dc.relation	Original title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes DOI: 10.1002/cphc.202300737	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-290	-
dc.relation.uri	http://dx.doi.org/10.1002/cphc.202300737	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2023	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Physical Organic Chemistry	-
dc.subject	Organic Chemistry	-
dc.subject	Aromaticity	-
dc.title	/functional_selection/energy_calc s0_energy_m062x_3f	-
dc.type	dataset	-
dc.date.updated	2023-10-02T08:23:06Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	ES64L-G16RevC.01	en
cml.method	RM062X	en
cml.basisset	GEN	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-1359.6632485	en
cml.energy.units	Eh	en
cml.formula.generic	C30H19NO2	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	monobenzopentalenes - DOI: 10.19061/iochem-bd-6-290

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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/311942

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