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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-pcl3knou2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1750.2762497; Eh
	8-Nov-2018	/water/complexes aq-oZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2424.1399904; Eh
	2-Aug-2018	MDsnap_dimer2_4320	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.95165355; eV
	23-Jul-2018	/Reaction_Paths/H2-conversion (Pt-H)4O-H	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-864.95081422; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(32,34)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.15884006; eV
	23-Jul-2018	/Reaction_Paths/H2-conversion (Pt-H2)4O	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-862.93621394; eV
	23-Jul-2018	/Reaction_Paths/H2-conversion (Pt-H2O)-3O	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Single point	DFT	-	-864.19075698; eV
	8-Nov-2018	/water/complexes aq-pcl3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2299.3306385; Eh
	8-Nov-2018	/water/complexes aq-pcl3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2766.2318352; Eh
	8-Nov-2018	/water/complexes aq-pcl3niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2236.1233619; Eh

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