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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-318.23091709; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_OMe_Cpstar III_OMe_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1318.26634164; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m2-t-ZnZrOx-vac-ss-5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-430.63525326; eV
	9-Nov-2018	/noDisp/metal_frag sin-tame4_frompiram2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-216.3400085; Eh
	9-Nov-2018	/noDisp/metal_frag sin-ZrCl5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2348.5070515; Eh
	9-Nov-2018	/noDisp/metal_frag sin-incl2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-922.0565403; Eh
	9-Nov-2018	/vacuum/complexes heconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-430.541951007; Eh
	9-Nov-2018	/vacuum/complexes heauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-481.584261887; Eh
	9-Nov-2018	/water/ligands aq-ch3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-39.9492032; Eh
	27-Jun-2023	Z-F5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1819.08867037; Eh

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