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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2017	7minor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.70246860; Eh
	29-Sep-2017	9_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-2764.57369999; Eh
	18-Oct-2017	/2V/V_Oxidation/V2_O2/TS_O2_Triplet/Freq Freq	González Fabra, Joan	ADF; 2016	Single point TS	DFT	TZP	-
	18-Oct-2017	/2V/V_Oxidation/V2_O2/V2_O2/Freq Freq	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
	18-Oct-2017	/2V/V_Oxidation/V2_O2/TS_O2_Triplet TS_O2_Triplet	González Fabra, Joan	ADF; 2016	TS	DFT	TZ2P	-
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_LANL2TZ	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311G*	-4849.39098259; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZ	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311G*	-4849.39098259; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss_PBE_LANL2TZ	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311G*	-4849.42857097; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Gads-H2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-561.26426695; eV
	28-Nov-2017	ol-RuOs-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-479.70650582; eV

Results 5961-5970 of 106051 (Search time: 0.006 seconds).