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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amidines/au/111 au-4aZc-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.32725807; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface-pristine-like cl-m-m-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1950.73014857; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(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	-	-289.75666323; eV
	28-May-2022	/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-308.46331694; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(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	-	-290.36444055; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-287.89347684; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(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	-	-286.10463689; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(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	-	-290.02412356; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-259.07706554; eV
	25-Jun-2024	/Intermediates/Rh/100 C4H9NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-418.89788726; eV

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