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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jul-2017	/surfaces In2O3(111)_adIn8	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1098.51395303; eV
8-May-2017	Pt-5-20	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-314.68497897; eV
8-May-2017	Ru-1001	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-326.29260488; eV
26-Oct-2017	/THF 1-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1796.04683539; Eh
26-Oct-2017	/THF THF	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-232.533046146; Eh
29-Feb-2016	Br-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-13.3648482958; Eh
29-Feb-2016	Br	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-13.2620139577; Eh
17-Oct-2017	/Adsorption/ni/7x4 G2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-584.91789371; eV
17-Oct-2017	/Adsorption/ni/7x4 G5	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-599.50504510; eV
17-Oct-2017	/Adsorption/ni/7x4 G4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-584.93109212; eV

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