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

Search

previous
1
...
5402
5403
5404
5405
5406
5407
5408
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/BM_dataset/polyurethanes/gas mol16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Bulks/Alloys Ti₃Pt₅	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Bulks/Alloys TiPt₃	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	4-Jul-2024	SP_B1Sfrz-T	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) LANL2DZ GENECP	-3372.8061603; Eh
	25-Jun-2024	/Intermediates/Pt/100 C2H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-330.11671184; eV
	25-Jun-2024	/Intermediates/Os/10m10 H2N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cu/111 2323-2212+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	DFT	-	-
	4-Jul-2024	/References CO2	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-22.95622033; eV
	3-Apr-2024	F5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.16639581; Eh
	14-Jun-2024	/Coadsorption Cu100-OH_L-OH_L-1	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 54041-54050 of 104126 (Search time: 0.032 seconds).