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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Oct-2019	BeO(110)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Single point	DFT	-	-323.47067175; eV
13-Feb-2020	/2/A2 A2	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-283.63975366; eV
13-Feb-2020	/1/B B1	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-278.79036423; eV
13-Feb-2020	/1/C C1	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-288.79096889; eV
13-Feb-2020	/6/A6 A6	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-283.63360700; eV
13-Feb-2020	/6/C6 C6	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-288.98082574; eV
13-Feb-2020	/6/B6 B6	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-278.89332199; eV
13-Feb-2020	/6/D6 D6	Korkus Hamal, Ester	vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex	Geometry optimization	DFT	-	-283.10786830; eV
18-Sep-2019	/Profile_2 step_H	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.93808950; Eh
18-Sep-2019	PhNCO	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP; SZ	-3.61343158; Eh

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