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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Aug-2017	/Solvated_Calculations M_diss_charge_-2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only	N/A	-	-	-551.01851633; eV
	29-Aug-2017	/Solvated_Calculations G_diss_charge_-1	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-549.75960173; eV
	29-Aug-2017	/Solvated_Calculations TS_diss_charge_-1	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-548.89894118; eV
	29-Aug-2017	/Solvated_Calculations TS_diss_charge_0	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex	N/A	-	-	-547.59925486; eV
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_TZP	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311G*	-51770.8598705; 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/Adsorption_assisted_by_a_water_molecule M-TSdiss	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.67011383; eV
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water TSepim_2xH2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-574.78776103; eV
	24-Oct-2017	/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Mdiss-H2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.75470259; eV
	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

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