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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Mar-2018	TS-c3-c4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	6-311+G**	-1875.06755227; Eh
	8-Mar-2018	c6_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	6-311+G**	-1468.40409295; Eh
	6-Sep-2018	1_Garleek_MM3	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; --mm; 'qmm	LANL2DZ; 6-31G*	-1350.87027843; Eh
	6-Sep-2018	2_Garleek_MM3	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; --mm; 'qmm	LANL2DZ; 6-31G*	-1350.87728548; Eh
	6-Sep-2018	2_ONIOM_UFF	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; UFF	LANL2DZ; 6-31G*	-1350.86233600; Eh
	6-Sep-2018	1_ONIOM_UFF	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; UFF	LANL2DZ; 6-31G*	-1350.86512279; Eh
	6-Sep-2018	Al3+-AB-peptide_AMBER98SB	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; --mm	-	-1083.14180437; Eh
	6-Sep-2018	Al3+-AB-peptide_CHARMM22	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; --mm	-	-1083.15553393; 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

Results 51-60 of 67 (Search time: 0.002 seconds).