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

Search

previous
1
...
8424
8425
8426
8427
8428
8429
8430
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/M06L/Mo Mo06O27-11H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Mo Mo06O27-12H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Mo Mo05O17-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	16-Jan-2026	/FG_dataset/group3N/ir/111 ir-4bN7-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-494.36474638; eV
	16-Jan-2026	/FG_dataset/group3N/ir/111 ir-4bN6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-494.79591501; eV
	16-Jan-2026	/FG_dataset/aromatics/cd/0001 cd-6601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-112.42525826; eV
	23-Jul-2025	/Ti(0001)/CxHyS/Propane-2-thione config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-417.89665349; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c4_2456/Zn_Fe_N_din6_as_c4_2456 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-629.36331480; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_b/Co_Fe_N_din4_x2_c4_b rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.34606120; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c4_2456/Ir_Fe_N_din6_as_c4_2456 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-636.89716120; eV

Results 84261-84270 of 104079 (Search time: 0.053 seconds).