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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Apr-2017	hsls-KCoFe(CN)6_PBEsol	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-466.07498155; eV
	12-Apr-2017	H2O_solvated_HSE03-13	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex	Geometry optimization	-	-	-16.68922401; eV
	8-May-2017	Ru-3-42	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	-	-	-350.48966932; eV
	29-Feb-2016	Cl	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-15.0283281733; Eh
	17-Oct-2017	/Adsorption/ni/7x4 C	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.54405760; eV
	26-Oct-2017	/THF TS-8-9-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1783.69289962; Eh
	26-Oct-2017	/THF 7-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1552.04429788; Eh
	26-Oct-2017	/THF NiPMe3-2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1091.70993065; Eh
	8-Nov-2018	/water/complexes aq-sincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1320.791849; Eh
	9-Nov-2018	/vacuum/complexes pcl3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2088.51369627; Eh

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