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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/100 C4H10N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-238.00990617; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-291.16606843; eV
	28-May-2022	/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-311.59444308; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-287.16007638; eV
	28-May-2022	/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-313.06950398; eV
	28-May-2022	/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-308.72889084; eV
	28-May-2022	/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-312.89526180; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-275.41435567; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-262.75260771; eV
	26-Aug-2024	geom3_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-764.6948287; Eh

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