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

Search

previous
1
...
5295
5296
5297
5298
5299
5300
5301
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom120_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5271425; Eh
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-SO3CF3-BMIM-adsorption(+H)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-282.11942726; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-SO3CF3-BMIM	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-282.86341489; eV
	6-Sep-2024	/BP86/Mo Mo09O37-19H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Pt/100 CH4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	7-Mar-2024	m4Ac	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-462.921746336; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c0/Cu_Fe_N_din6_s_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.85332130; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Cu_Fe_N_din6_s_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.84049038; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Cu_Fe_N_din6_s_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.85340841; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-EMIM-SO3CF3-EMIM+H+CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-270.97744644; eV

Results 52971-52980 of 104124 (Search time: 0.032 seconds).