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

Search

previous
1
...
8483
8484
8485
8486
8487
8488
8489
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Co/0001 CH3_4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/aromatics/gas 66S1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-80.01524666; eV
	23-Jul-2025	/Ti(0001)/Amines/Ethanamine config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-415.62241230; eV
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo36O128-32H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo18O65-17H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo18O65-18H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	16-Jan-2026	/FG_dataset/group3N/ir/111 ir-49N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-487.08418898; eV
	16-Jan-2026	/FG_dataset/aromatics/gas 8a01	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-109.57925815; eV
	28-Nov-2024	/Grand_Canonical Au100_CO3_2H2O_U-1_0	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	28-Nov-2024	/Grand_Canonical Au100_CO3_U-1_0	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-

Results 84851-84860 of 104079 (Search time: 0.051 seconds).