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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom11_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5846313; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H9N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-475.42793451; eV
	25-Jun-2024	/Intermediates/Co/0001 HN_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Co/0001 HN	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_129 disp_129	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60875988; eV
	4-Jul-2024	B1T	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3372.09340148; Eh
	25-Jun-2024	/Intermediates/Pd/100 C9H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-350.21650720; eV
	6-Sep-2024	/BP86/Mo Mo03O14-7H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Os/0001 C2HO_6	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Zn/0001 2325-2223	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-

Results 55111-55120 of 104126 (Search time: 0.032 seconds).