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

Search

previous
1
...
7139
7140
7141
7142
7143
7144
7145
...
10445
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Zn_Fe_N_din6_s_c4_0123 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-607.97397076; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ru_Fe_N_din6_s_c4_0123 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.78967769; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Zn_Fe_N_din6_s_c4_0123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-592.02681848; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Ag_Fe_N_din6_s_c4_0124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.10579596; eV
	26-Aug-2024	geom168_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7837302; Eh
	26-Aug-2024	geom104_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.023974; Eh
	6-Sep-2024	/PBE/V V05O16-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.06272972; Eh
	18-Jun-2024	/Transition_states/Pt/111 2213-1211+1001-alt	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2415-2302+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Pt/111 2112-1111+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-

Results 71411-71420 of 104445 (Search time: 0.051 seconds).