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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2017	/Adsorption/niru/7x4 G10_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-589.42129127; eV
17-Oct-2017	/Adsorption/niru/7x4 E_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-694.85156942; eV
22-Jul-2018	/Second_Set/14A 14A	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
19-Apr-2018	TS15-17	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1070.22280587; Eh
19-Apr-2018	9	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2646.33880809; Eh
19-Apr-2018	18	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1819.30070720; Eh
8-May-2018	2_R3-1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	lanl2dz; 6-31+g(d)	-956.115027329; Eh
17-Oct-2017	/Adsorption/niru/7x4 G6_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-595.97342433; eV
17-Oct-2017	/Adsorption/niru/7x4 G7_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-595.95736137; eV
22-Jul-2018	/Second_Set/16A 16A	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-

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