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

Search

previous
1
...
2924
2925
2926
2927
2928
2929
2930
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ch4_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-40.5247979352; Eh
	6-Sep-2024	/BP86/Nb Nb06O19-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	5-Sep-2023	/CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m1-conf3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-432.32466052; eV
	5-Sep-2023	/CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m1-conf2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-433.52477624; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-m-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1946.86481712; eV
	25-Jun-2024	/Intermediates/Pt/110 C4H10N2_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-504.95775030; eV
	25-Jun-2024	/Intermediates/Au/110 CH4N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-261.70580148; eV
	16-Jan-2026	/FG_dataset/group2/cu/111 cu-4602-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-229.36463133; eV
	16-Jan-2026	/FG_dataset/group2/cu/111 cu-4801-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-237.20672789; eV
	16-Jan-2026	/FG_dataset/amidines/gas 4aZk	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.47953894; eV

Results 29261-29270 of 103542 (Search time: 0.017 seconds).