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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	29-Sep-2017	TSminor_d_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-4647.77025491; Eh
	17-Jan-2019	/L3 TS1d-e	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+G*	-1445.92194095; Eh
	18-Oct-2017	/2V/V_Oxidation/V2_O2/V2_O2_OH_Trip V2_O2_OH_Trip	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
	18-Oct-2017	/2V/V_Oxidation/V2_O2/V2_O2_0_2/SP SP	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
	24-Oct-2017	/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule G-TSdiss-H2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.60869123; eV
	5-Nov-2018	_OH1_h1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-174.46683753; eV
	24-Oct-2017	/Keggin_POM_catalyst/Opening_ring TSop-ring-M	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-546.16710310; eV
	28-Nov-2017	ss-PtNi-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-288.00038371; eV

Results 1171-1180 of 2450 (Search time: 0.001 seconds).