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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Aug-2020	DFT-UFF-surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B97D; UFF	6-31+G DUMMY MIXED*	-1608.68970079; Eh
	9-Aug-2020	DFT-UFF-polymer+surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B97D; UFF	6-31+G DUMMY MIXED*	-3316.32683022; Eh
	9-Aug-2020	DFT-Small-system-catalyst	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-1708.16459222; Eh
	9-Aug-2020	DFT-Small-system-surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-615.308266495; Eh
	9-Aug-2020	double-s2-opt-full-freq	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40404326; Eh
	9-Aug-2020	DFT-Small-system-Full	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-2323.49509920; Eh
	9-Aug-2020	double-s2-opt-freq	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; gaussian--mm; UFF	DUMMY MIXED	-
	9-Aug-2020	10-polymer	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40734474; Eh
	9-Aug-2020	surface+2-polymers	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40266292; Eh
	9-Aug-2020	Full_system	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40420283; Eh

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