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

Search

previous
1
...
5488
5489
5490
5491
5492
5493
5494
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/VMo V00Mo03O09-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.50722286; Eh
	19-Mar-2026	/W W01O04-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.77731672; Eh
	19-Mar-2026	/W W12O42-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-18.33332906; Eh
	4-Jul-2024	SP_B4b	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ GENECP	-2354.16722; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H8S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-469.24366655; eV
	6-Sep-2024	/BP86/Mo Mo05O16-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx-b/CO-Cu₂-Zn₅ZrOx-b-configurations CO-Cu₂-Zn₅ZrOx-b-conf7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1734.95351241; eV
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx-b/CO-Cu₂-Zn₅ZrOx-b-configurations CO-Cu₂-Zn₅ZrOx-b-conf6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.83288651; eV
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx-b/CO-Cu₂-Zn₅ZrOx-b-configurations CO-Cu₂-Zn₅ZrOx-b-conf4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.85102529; eV
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx-b/CO-Cu₂-Zn₅ZrOx-b-configurations CO-Cu₂-Zn₅ZrOx-b-conf5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.03463433; eV

Results 54901-54910 of 104126 (Search time: 0.031 seconds).