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

Search

previous
1
...
8558
8559
8560
8561
8562
8563
8564
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2025	/Bulk_structure/INCAR_config_1 U_3_0	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-733.49600689; eV
	6-Sep-2024	/B3LYP/PMo P00Mo02O08-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Ta Ta16O49-7H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/aromatics/zn/0001 zn-45N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-116.65318196; eV
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-25X2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.12045871; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Fe_Fe_N_din6_as_c3_125 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-636.79273391; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Rh_Fe_N_din4_x2_c2_g sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-637.24675772; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Ru_Fe_N_din4_x2_c2_g sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-638.55541917; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Pd_Fe_N_din6_as_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-633.87902301; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Pt_Fe_N_din6_as_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-634.88757961; eV

Results 85601-85610 of 104079 (Search time: 0.05 seconds).