1_MECP

Code snippets

Actions:

View data Download geometry

Files in This Item:

File	Description	Size	Format	Retrieve
s_freq.in		2.09 kB	Gaussian Input format	Download
output.cml		365.1 kB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Fernández, Víctor	-
dc.date.accessioned	2018-05-08T17:41:52Z	-
dc.date.available	2018-05-08T17:41:52Z	-
dc.date.created	2018-05-08T19:41:50.892+02:00	-
dc.date.issued	2018-05-08T19:41:50.892+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/9245	-
dc.description	1 MECP	-
dc.publisher	Imperial College London	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-77	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Photocatalysis	-
dc.subject	Density functional calculations	-
dc.subject	Oxygen	-
dc.subject	Photooxidation	-
dc.subject	Reaction mechanisms	-
dc.title	1_MECP	-
dc.type	dataset	-
dc.date.updated	2018-05-08T17:41:52Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	UM06	en
cml.basisset	lanl2dz	en
cml.basisset	6-31+g(d)	en
cml.multiplicity	1	en
cml.spintype	Unrestricted	en
cml.shelltype	open	en
cml.charge	1	en
cml.energy.value	-1161.73960331	en
cml.energy.units	Eh	en
cml.formula.generic	C16H16N5O2Pt	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Insertion_of_O2_to_a_PtII-Me_bond - DOI: 10.19061/iochem-bd-1-77

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9245

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page