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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2016	/Dimer/Al_H_I/RO/TS/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2507.93615875; Eh
12-Dec-2016	/PrSm PrSm	González Fabra, Joan	ADF; 2013; 01	Geometry optimization	DFT	TZP; DZP	-27.76560074; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/Iodide/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-11.5865849346; Eh
17-Oct-2017	/Adsorption/ni/3x3/co b	Li, Qiang	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-211.97394908; eV
17-Oct-2016	/Dimer/Al_Cl_I/RO/Int1/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2680.47981670; Eh
17-Oct-2016	/Dimer/Al_H_I/Poly/Int_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.25921744; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-11.4927518707; Eh
21-Oct-2016	/Ge2Fe6W18 BS_1	Bandeira, Nuno	ADF; 2014	Single point	DFT	TZP; DZP	-
21-Oct-2016	/Ge2Fe6W18 BS_2	Bandeira, Nuno	ADF; 2014	Single point	DFT	TZP; DZP	-
13-Dec-2016	negativemodel_CH3COO	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-

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