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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Dec-2016	/Al6Cr6_models/Cr3_0_3 Cr3_0_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33017311; Eh
12-Dec-2016	/Zn2Al12 Al12Zn2	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-20.64036361; Eh
12-Dec-2016	/ZnAl12 ZnAl12	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.34891592; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_3_1 Cr2_3_1b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33755011; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_0_5 Cr1_0_5	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.31988896; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_1_4 Cr1_1_4	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32353328; Eh
26-Oct-2017	/Organic_path_a TSa_	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02771758; Eh
26-Oct-2017	/Path_b HC2COOH	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization Minimum	DFT	DZP	-1.65410198; Eh
26-Oct-2017	/Path_b TSb	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP; TZP	-29.13979688; Eh
26-Oct-2017	/Path_b 1b_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-

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