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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Dec-2016	Mo132_CH2CHCOO	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_muO_muS	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_HSO4	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_muO2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
17-Oct-2016	/Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/prova3 prova3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-31G*	-2187.11742392; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Scans/Scan_isom Scan_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.93879761; Eh
17-Oct-2016	/Dimer/Al_Me_I/Insertion/TS3/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3168.06172268; Eh
17-Oct-2016	/Dimer/Al_Cl_Cl/Poly/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3182.30485123; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/CAT/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1179.51994782; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3477.83610538; Eh

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