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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Pt/100 C4H9N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-355.06700058; eV
	3-Apr-2024	SP_TSF5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.4401318; Eh
	3-Apr-2024	SP_TSF3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1213.8666172; Eh
	16-Jul-2024	/M_Fe_C_din6_s_c6/Cu_Fe_C_din6_s_c6 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.96435417; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Cu_Fe_C_din6_s_c6 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.91663609; eV
	14-Jun-2024	/Coadsorption Cu111-OH_B-OH_L-1	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Coadsorption Cu111-OH_B-OH_B-OH_B	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Coadsorption Cu111-OH_B-OH_B-3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/Mo Mo06O20-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Co/10m10 CH2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 53311-53320 of 104124 (Search time: 0.031 seconds).