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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Dec-2016	/Al6Cr6_models/Cr2_3_1 Cr2_3_1c	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33726434; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_2_4 Cr_0_2_4	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32651486; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_3_2 Cr1_3_2	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33224762; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_1_5 Cr0_1_5	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32094304; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_3_0 Cr3_3_0	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33988053; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_3_3 Cr0_3_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33044465; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_0_6 Cr0_0_6	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.31547779; Eh
8-May-2017	Ru-35216	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-377.04703817; eV
23-Oct-2017	/Subs_Diol/Chelate_Diol_Freq Chelate_Diol_Freq	González Fabra, Joan	ADF; 2016	Single point Minimum	DFT	TZ2P	-
23-Oct-2017	/Subs_Diol/V_Product V_Product	González Fabra, Joan	ADF; 2016	Geometry optimization	DFT	TZP	-

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