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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2017	6minor_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-4183.37587338; Eh
	29-Sep-2017	4_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.68384961; Eh
	29-Sep-2017	2_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	lanl2dz; 6-31+g(d)	-2325.04668145; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-PBE_TZP	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311G*	-51756.6476296; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water TSepim_H2O-opt2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-559.91492828; eV
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water Mdiss_H2O-opt2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.77382887; eV
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water Mdiss-2xH2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-575.48449812; eV
	29-Sep-2017	6minor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.88559260; Eh
	29-Sep-2017	9_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.03583151; Eh
	8-May-2017	Ru-34002	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-359.72257998; eV

Results 1111-1120 of 2450 (Search time: 0.001 seconds).