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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-May-2021	D	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(D) GENECP	-1275.61983288; Eh
	11-May-2021	3C_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	6-31+G(D) GENECP	-1283.15625622; Eh
	11-May-2021	3B	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	6-31+G(D) GENECP	-1275.56054450; Eh
	11-May-2021	3B_bis	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	6-31+G(D) GENECP	-1283.15498635; Eh
	11-May-2021	A_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(D) GENECP	-1132.93419285; Eh
	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

Results 291-300 of 308 (Search time: 0.003 seconds).