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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2018	c00015	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.305905; eV
	5-Nov-2018	c00017	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.305905; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-305.98827984; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_OMe_Cpstar III_OMe_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1318.5641385; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-837.4696512; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-725.3699481; Eh
	9-Nov-2018	/noDisp/complexes sin-ph3incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1265.2606954; Eh
	9-Nov-2018	/noDisp/complexes sin-scnaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2007.5899269; Eh
	9-Nov-2018	/vacuum/complexes h2sptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1018.11688688; Eh
	9-Nov-2018	/noDisp/complexes sin-orhh2o5_new2_fix2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-567.6820135; Eh

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