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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-4R-ox-Cu-2p-335	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2201.33444918; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface cl-m-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1318.61312141; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_125 disp_125	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60065169; eV
	18-Feb-2021	/NitroBenzene Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.504703613; Eh
	18-Feb-2021	/NitroBenzene tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.678548998; Eh
	3-Feb-2021	/CO-frequencies Cu(100)-2sqrt2xsqrt2-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-55.88548555; eV
	3-Feb-2021	/CO-frequencies Cu(100)-2x2-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-55.96563662; eV
	4-Feb-2021	/input Au-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-12.88010560; eV
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-3601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-102.84793655; eV
	5-May-2020	6L-red-2-CO-site-22	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1859.91047477; eV

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