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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes nh2znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-323.026309329; Eh
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(34,36)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-857.30084193; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(35,36)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-857.28924644; eV
	27-Feb-2018	K-I-C5-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2938.12055152; Eh
	27-Feb-2018	K-Br-C4-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2900.65004166; Eh
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt+3O_(33)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	DFT	-	-856.04014312; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt+3O_(30)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	DFT	-	-856.03467039; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt+3O_(31)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	DFT	-	-856.09381888; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt+3O_(32)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	DFT	-	-855.77449235; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt+3O_(29)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	DFT	-	-855.97618615; eV

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