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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-May-2016	/full_capsule_optimisations C60_AAAA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-78.89625319; Eh
10-May-2016	/free_fullerene_optimisations C60	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.36451413; Eh
10-May-2016	/free_fullerene_optimisations C84	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-27.33435061; Eh
10-May-2016	/free_fullerene_optimisations C78	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-25.31737605; Eh
10-May-2016	/free_fullerene_optimisations C70	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-22.69349823; Eh
10-May-2016	/free_fullerene_optimisations C90	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.29924609; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1e	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33862339; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33824358; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1d	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33799241; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1f	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33841881; Eh

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