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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2016	/Dimer/Al_H_I/RO/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2496.33088971; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CHO CHO	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-309.725460839; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CO2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-188.537154122; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-188.535124368; Eh
17-Oct-2016	/Dimer/Al_H_I/Reactants/CAT/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1093.26408702; Eh
12-Dec-2016	/SmPr SmPr	González Fabra, Joan	ADF; 2013; 01	Geometry optimization	DFT	TZP; DZP	-27.77225457; Eh
13-Dec-2016	positivemodel_H2PO2	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	positivemodel_HCOO	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	positivemodel_SO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	negativemodel_C	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-

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