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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 Cu3Pd(100)-p(3x3)-Cu-COCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-312.57651064; eV
	13-Apr-2021	4O-doped-Ni(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-457.08811196; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/II_H_CPstar II_H_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1203.78216141; Eh
	10-May-2016	/full_capsule_optimisations C70_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.28973779; Eh
	10-May-2016	/empty_capsules_single_point C90_AASB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	10-May-2016	/empty_capsules_single_point C84_ABSA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	10-May-2016	/empty_capsules_single_point C84_SBSB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	6-Aug-2020	/freq/intermediates/Ag/CF fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-111.24982877; eV
	10-May-2016	/full_capsule_optimisations C76_AASB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.25116286; Eh
	10-May-2016	/full_capsule_optimisations C76_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.26762596; Eh

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