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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Feb-2017	TS2_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; M062X; UFF	-	-983.258099066; Eh
3-Feb-2017	Water_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-76.4207896597; Eh
28-Nov-2017	ss-PdRu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-296.82238380; eV
22-Aug-2018	/ads_sn2_Co2_Cu2 fs	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-489.24242835; eV
26-Mar-2018	C4	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-1111.24814808; eV
21-Oct-2016	Pt-b1	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-363.62638182; eV
21-Oct-2016	Pd-p2	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-305.55797410; eV
21-Oct-2016	Pd-fu	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-683.87000323; eV
3-Feb-2017	F_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1968.85589687; Eh
3-Feb-2017	D_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1968.88215506; Eh

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