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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/oximes/pd/111 pd-37Y1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-308.42741984; eV
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/2_layers/4x4_slab/3/new_fix_model/ori/sampling/1ce3/sec/ce3_48/chgs chgs	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1584.36263203; eV
	2-Jul-2025	/Defects_222/Ii1/Ii1__2 Ii1__2	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-4202.90142970; eV
	2-Jul-2025	/Defects_222/Ii1/Ii1_+2 Ii1_+2	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-4200.79150939; eV
	2-Jul-2025	/Defects_222/Ii1/Ii1__1 Ii1__1	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-4219.54852510; eV
	2-Jul-2025	/Defects_222/Ii1/Ii1_+1 Ii1_+1	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-4220.34307493; eV
	2-Jul-2025	/Defects_222/Ii2 Ii2	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-4218.54727816; eV
	23-Jul-2025	/TiO2(110)/Amides/Formamide/hollow_M5c-Oip config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1118.14923961; eV
	23-Jul-2025	/TiO2(110)/Amides/Formamide/hollow_M5c-Oip config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1118.15094234; eV
	23-Jul-2025	/TiO2(110)/Amides/Formamide/hollow_M5c-Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1118.12003462; eV

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