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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2020	/Complex_(R) Co-O_Complex_(R)_	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.03177356; Eh
	5-May-2020	Odes-CuₘOₙ-site-11-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1916.42815727; eV
	5-May-2020	Odes-CuₘOₙ-site-10-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1916.42815727; eV
	16-Jan-2026	/FG_dataset/metal_surfaces Zn(0001)	Morandi, Santiago	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-
	28-Jan-2021	/Optimizations Co-ppy-SCF3-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1749.01096832; Eh
	28-Jan-2021	/Optimizations Co-ppy-SCF3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G GENECP*	-1749.02702700; Eh
	28-Jan-2021	/Single_points TS3-t-2+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1748.9691879; Eh
	28-Nov-2020	/Complex_(O) Co-OH_Complex_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.49479251; Eh
	28-Nov-2020	/Complex_(O) Co-vac_Complex_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3576.76254615; Eh
	28-Nov-2020	/Complex_(O) Co-O_Complex_(O)_	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3651.82179956; Eh

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