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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ag/110 C3H7NO2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-259.36910217; eV
	25-Jun-2024	/Intermediates/Au/110 C4H10S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-299.00211878; eV
	6-Sep-2024	/BP86/V V03O10-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Ni/111 C2H3O_5	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/0001 C2H3O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	7-Mar-2024	SP_TSC2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1560.395389; Eh
	7-Mar-2024	SP_TSC2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1560.3723564; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au23Cu2ks_SH-SH_CO_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-505.66024098; eV
	17-Feb-2023	/M_P_din6_as_c5_12345/Pt_P_din6_as_c5_12345 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.10337217; eV
	26-Aug-2024	geom22_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1776602; Eh

Results 44901-44910 of 103542 (Search time: 0.028 seconds).