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

Search

previous
1
...
5426
5427
5428
5429
5430
5431
5432
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c0/Os_Fe_N_din6_s_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.45348561; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Ni_Fe_N_din6_s_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.26755771; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Os_Fe_N_din6_s_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.45346493; eV
	14-Jun-2024	/NEBs Cu100_0_33ML-CO_B-CO_B-1-is	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	26-Mar-2024	A3-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1213.63718868; Eh
	26-Mar-2024	A4iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.10289721; Eh
	26-Mar-2024	A5b-S	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-1522.05710647; Eh
	26-Mar-2024	A4-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1522.06662750; Eh
	26-Mar-2024	A4b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1830.54121806; Eh
	26-Mar-2024	A4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.11381365; Eh

Results 54281-54290 of 104126 (Search time: 0.032 seconds).