/fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tml

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output.cml		56.3 kB	Chemical Markup Language	Download

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Manuscript title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

Journal: PCCP

Full metadata record

DC Field	Value	Language
dc.contributor.author	Mariusz, Radon	-
dc.coverage.spatial	None PL	-
dc.date.accessioned	2019-02-01T17:36:12Z	-
dc.date.available	2019-02-01T17:36:12Z	-
dc.date.created	2019-02-01T18:36:11.227+01:00	-
dc.date.issued	2019-02-01T18:36:11.227+01:00	-
dc.identifier.uri	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/32	-
dc.description	Simplified model w/o CH3 groups, doublet (2A) optimized in gas phase.	-
dc.publisher	Jagiellonian University, Faculty of Chemistry	-
dc.relation	Original title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data DOI: 10.1039/C9CP00105K Journal: PCCP	*
dc.rights	CC BY 4.0 (c) Jagiellonian University, 2019	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	spin-state energetics	-
dc.subject	Spin crossover	-
dc.title	/fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tml	-
dc.type	dataset	-
dc.date.updated	2019-02-01T17:36:12Z	-
cml.method	U-DFT	en
cml.basisset	def2-TZVP	en
cml.multiplicity	2	en
cml.charge	1.000000	en
cml.energy.value	-2103.036161278	en
cml.energy.units	Eh	en
cml.formula.generic	C12H20FeN4O2	en
cml.calculationtype	Geometry optimization	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	benchmark2019

Please use this identifier to cite or link to this item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/32

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