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

Search

previous
1
...
5365
5366
5367
5368
5369
5370
5371
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Rh/100 C4H11N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-412.67922751; eV
	6-Sep-2024	/BP86/Mo Mo09O38-15H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Cu/111 2212-2111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	DFT	-	-
	7-Mar-2024	m4Ad	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-462.921335618; Eh
	7-Mar-2024	m4Ba	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-462.920929056; Eh
	14-Jun-2024	/NEBs Cu100_0_00ML-CO_L-CO_L-1-fs	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-350.93310292; eV
	14-Jun-2024	/NEBs Cu100_0_00ML-CO_L-CO_B-2-is	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom34_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5894098; Eh
	25-Jun-2024	/Intermediates/Pt/100 CH3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Os/10m10 HS_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 53671-53680 of 104126 (Search time: 0.032 seconds).