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

Search

previous
1
...
5468
5469
5470
5471
5472
5473
5474
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Cu/111 2201-1201+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/100 CH4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	3-Apr-2024	SP_TSF3b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1213.8880633; Eh
	3-Apr-2024	SP_TSF2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1213.8715666; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Ag_Fe_N_din6_s_c3_013 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.03588740; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Fe_Fe_C_din6_s_c6 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.99725909; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Fe_Fe_C_din6_s_c6 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.99724021; eV
	25-Jun-2024	/Intermediates/Pd/100 C3H9N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-307.13798504; eV
	6-Sep-2024	/BP86/Mo Mo06O27-12H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/Mo Mo06O27-14H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 54701-54710 of 104126 (Search time: 0.032 seconds).