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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Sep-2017	TSmajor_e_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3227.26777507; 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_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
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33991839; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_3_1 Cr2_3_1a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33753091; 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_1_2 Cr3_1_2	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33497243; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1a	Bandeira, Nuno	ADF; 2013; 01	Single point	DFT	-	-
23-Oct-2017	/Subs_Diol/TS_CC TS_CC	González Fabra, Joan	ADF; 2016	TS	DFT	TZ2P	-

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