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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din4_x2_c3_a/Ni_S_din4_x2_c3_a rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.49213850; eV
	16-Feb-2023	/M_S_din4_x2_c3_a/Os_S_din4_x2_c3_a rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.14644313; eV
	16-Feb-2023	/M_S_din4_x2_c3_b/Ag_S_din4_x2_c3_b rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.69836305; eV
	16-Feb-2023	/M_S_din4_x2_c3_a/Pd_S_din4_x2_c3_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.56331949; eV
	16-Feb-2023	/M_S_din4_x2_c3_a/Ru_S_din4_x2_c3_a rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.12764999; eV
	6-Sep-2024	/BP86/V V04O13-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	TSA6ipr	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1501.90938936; Eh
	7-Mar-2024	TSA15	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1344.63476564; Eh
	7-Mar-2024	TSA6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1344.61713722; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Ags_SH-00_CO2_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-502.82191770; eV

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