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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Racemization/TS_H/Alk_FC Alk_FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.92052706; Eh
	17-Oct-2017	/Adsorption/ni/4x4 ethylbenzene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-359.19469764; eV
	17-Oct-2017	/Adsorption/ni/3x3/o f_l	Li, Qiang	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-201.54656385; eV
	17-Oct-2017	/Adsorption/ni/7x4 G6	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-592.59074342; eV
	17-Oct-2017	/Adsorption/ni/4x4 benzene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-412.04474850; eV
	17-Oct-2017	/Adsorption/ni/7x4 G10	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-586.16912117; eV
	17-Oct-2017	/Adsorption/ni/3x3/slab slab	Li, Qiang	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-188.12461800; eV
	17-Oct-2017	/Adsorption/ni/4x4 slab	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-334.36764683; eV
	17-Oct-2017	/Adsorption/ni/3x3/o t	Li, Qiang	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-200.71471639; eV
	12-Apr-2017	lsls_KCoFe(CN)6_HSE03-13_dense-Kpoint-mesh	Hegner, Franziska Simone	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Single point	-	-	-551.55810479; eV

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