ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
5577
5578
5579
5580
5581
5582
5583
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ag/100 HN_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	5-Sep-2023	/Bulks Zn8Cu5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-115.49564759; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Ir_Fe_N_din6_s_c3_013 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.28370696; eV
	14-Jun-2024	/Coadsorption Cu100-CO2-OH_B-2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	4-Jul-2024	B4c	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ GENECP	-2746.62036504; Eh
	4-Jul-2024	B4b	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ GENECP	-2354.16710370; Eh
	25-Jun-2024	/Intermediates/Pd/100 CH3NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-280.01715646; eV
	25-Jun-2024	/Intermediates/Ag/100 H3N_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/Ag/100 H3N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	5-Sep-2023	/ZnZrOx/Zn₅ZrOx-configurations Zn₅ZrOx-conf3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1713.77784939; eV

Results 55791-55800 of 104126 (Search time: 0.032 seconds).