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

Search

previous
1
...
7427
7428
7429
7430
7431
7432
7433
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/V V03O09-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.98577417; Eh
	18-Jun-2024	/Transition_states/Co/0001 2411-2401+0011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Rh_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.33577904; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Pt_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.26533917; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Pt_Fe_N_din6_s_c3_024 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.30963957; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Rh_Fe_N_din6_s_c3_024 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.33576991; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Pt_Fe_N_din6_s_c3_024 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.26551610; eV
	6-Sep-2024	/BP86/PMo P00Mo01O04-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/Ta Ta16O49-8H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/Ta Ta05O14-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 74291-74300 of 104126 (Search time: 0.044 seconds).