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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/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
	16-Feb-2023	/M_S_din4_x2_c3_a/Ir_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	-	-612.86258425; eV
	29-Jul-2024	Int2_SM8_OtherSide	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1177.00009278; Eh
	25-Jun-2024	/Intermediates/Rh/110 C8H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-600.50822328; eV
	25-Jun-2024	/Intermediates/Ir/110 C3H8O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-661.55010190; eV
	6-Sep-2024	/BP86/V V04O13-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Os/0001 2411-2311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	7-Mar-2024	TSA2b-8	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1113.12629470; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Ags_SH-00_CO_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	16-Feb-2023	/M_S_din4_x2_c2_g_v2/Fe_S_din4_x2_c2_g_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.02341678; eV

Results 39641-39650 of 104592 (Search time: 0.026 seconds).