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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jun-2024	/Reactivity sphere50-9-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-4a14-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-134.61284166; eV
	19-Aug-2021	oxides-RhO2-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-656.62861174; eV
	19-Aug-2021	111-Pd-hcl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-778.73749813; eV
	19-Aug-2021	111-Ir-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1309.94882299; eV
	19-Aug-2021	111-Rh-bulk	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-31.45690179; eV
	13-Jan-2026	/Wells_Dawson/W/X=Si/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-6470.952503; Eh
	13-Jan-2026	/Decametalates/Nb/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-2673.466902; Eh
	13-Jan-2026	/Decametalates/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-2688.918731; Eh
	13-Jan-2026	/Decametalates/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-

Results 62891-62900 of 104471 (Search time: 0.041 seconds).